Paul Von Raguée Schleyer | Academic Influence

Why Is Paul Von Raguée Schleyer Influential?

Paul Von Raguée Schleyer's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F (1983) (4905)
Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe. (1996) (4132)
Encyclopedia of computational chemistry (1998) (2312)
Nucleus-independent chemical shifts (NICS) as an aromaticity criterion. (2005) (2064)
A SIMPLE PREPARATION OF ADAMANTANE (1957) (1057)
Which NICS aromaticity index for planar pi rings is best? (2006) (741)
Dissected Nucleus-Independent Chemical Shift Analysis of π-Aromaticity and Antiaromaticity. (2001) (730)
An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic Properties (1997) (694)
Chemical bonding in hypervalent molecules. The dominance of ionic bonding and negative hyperconjugation over d-orbital participation (1990) (592)
To what extent can aromaticity be defined uniquely? (2002) (536)
Self‐consistent molecular orbital methods. XVII. Geometries and binding energies of second‐row molecules. A comparison of three basis sets (1976) (532)
Critical evaluation of molecular mechanics (1973) (489)
Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent? (1991) (457)
Evaluation of strain in hydrocarbons. The strain in adamantane and its origin (1970) (456)
Aromaticity and Antiaromaticity in Five‐Membered C4H4X Ring Systems: “Classical” and “Magnetic” Concepts May Not Be “Orthogonal” (1995) (349)
Structures of Organonitrogen—Lithium Compounds: Recent Patterns and Perspectives in Organolithium Chemistry (1991) (344)
Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components (2004) (340)
Adamantane: Consequences of the Diamondoid Structure (1964) (337)
X-ray structural analyses of organolithium compounds (1985) (326)
Stabilization of planar tetracoordinate carbon (1976) (319)
Carbene-stabilized diphosphorus. (2008) (299)
Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation (1981) (269)
Recommendations for the evaluation of aromatic stabilization energies. (2002) (259)
Predicting molecules--more realism, please! (2008) (256)
A Survey of C-H Groups as Proton Donors in Hydrogen Bonding (1963) (250)
The importance of negative (anionic) hyperconjugation (1983) (239)
Efficient and accurate calculation of anion proton affinities (1981) (235)
Structures and stabilities of α-hetero-substituted organolithium and organosodium compounds. Energetic unimportance of d-orbital effects (1984) (220)
Studies of hydrogen-bonded complex formation with p-fluorophenol. V. Linear free energy relationships with OH reference acids (1969) (210)
Hydrogen-bonded complex formation. III. Thermodynamics of complexing by infrared spectroscopy and calorimetry (1970) (209)
Introduction: DelocalizationPi and Sigma (2005) (206)
A theoretical survey of unsaturated or multiply bonded and divalent silicon compounds. Comparison with carbon analogs (1986) (205)
Solvent Effects in Infrared Spectroscopic Studies of Hydrogen Bonding (1963) (201)
Analysis of the Nuclear, Magnetic Resonance Spectra of Norbornene Derivatives (1964) (199)
Lithium chemistry : a theoretical and experimental overview (1995) (196)
Popular theoretical methods predict benzene and arenes to be nonplanar. (2006) (194)
Planar, twisted, and trans-bent: conformational flexibility of neutral diborenes. (2008) (192)
Transition structures for additions of lithium hydride and methyllithium to ethylene and acetylene (1985) (192)
Stability and Three-Dimensional Aromaticity of closo-Monocarbaborane Anions, CBn-1Hn-, and closo-Dicarboranes, C2Bn-2Hn (1998) (187)
Stabilization of anti-aromatic and strained five-membered rings with a transition metal. (2013) (184)
Stabilization of methyl anions by first‐row substituents. The superiority of diffuse function‐augmented basis sets for anion calculations (1982) (182)
Consequences of Triplet Aromaticity in 4nπ‐Electron Annulenes: Calculation of Magnetic Shieldings for Open‐Shell Species (1998) (176)
Strong conformational consequences of hyperconjugation (1972) (175)
Additions and Corrections - Evaluation and Prediction of the Stability of Bridgehead Olefins. (1981) (173)
Carbene stabilization of diarsenic: from hypervalency to allotropy. (2010) (172)
The anomeric effect with central atoms other than carbon. 2. Strong interactions between nonbonded substituents in mono- and polyfluorinated first- and second-row amines, FnAHmNH2 (1988) (168)
A viable anionic N-heterocyclic dicarbene. (2010) (167)
Besides N(2), What Is the Most Stable Molecule Composed Only of Nitrogen Atoms? (1996) (163)
Introduction: aromaticity. (2001) (162)
Sodium, Potassium, Rubidium, and Cesium: X-Ray Structurai Analysis of Their Organic Compounds1 (1987) (161)
Magnetic Evidence for the Aromaticity and Antiaromaticity of Charged Fluorenyl, Indenyl, and Cyclopentadienyl Systems (1997) (161)
The anomeric effect with central atoms other than carbon. 1. Strong interactions between nonbonded substituents in polyfluorinated first- and second-row hydrides (1987) (159)
Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine) (1983) (158)
Global and Local Aromaticity in Porphyrins: An Analysis Based on Molecular Geometries and Nucleus‐Independent Chemical Shifts (1998) (155)
Aromaticity in three dimensions. 4. Influence of orbital compatibility on the geometry and stability of capped annulene rings with six interstitial electrons (1982) (153)
Molecular orbital theory of the electron structure of organic compounds. XXIV. Geometries and energies of small boron compounds. Comparisons with carbocations (1975) (150)
Comparative study of hydrogen adsorption on carbon and BN nanotubes. (2006) (149)
Aromaticity of pericyclic reaction transition structures: magnetic evidence (1998) (149)
In-Plane Aromaticity in 1,3-Dipolar Cycloadditions. Solvent Effects, Selectivity, and Nucleus-Independent Chemical Shifts (1999) (148)
Ab initio Study of Superalkalis. First Ionization Potentials and Thermodynamic Stability (1992) (146)
Strikingly long C...C distances in 1,2-disubstituted ortho-carboranes and their dianions. (2005) (145)
Application and evaluation of ab initio chemical shift calculations for boranes and carboranes. How reliable are "accurate" experimental structures? (1992) (143)
Ab Initio Examination of Anomeric Effects in Tetrahydropyrans, 1,3-Dioxanes, and Glucose (1994) (140)
The concept of protobranching and its many paradigm shifting implications for energy evaluations. (2007) (139)
Physical Organic Chemistry: Quantitative Conformational Analysis; Calculation Methods (1968) (136)
A comparison of the energies of double bonds of second-row elements with carbon and silicon (1988) (136)
A theoretical survey of singly bonded silicon compounds. Comparison of the structures and bond energies of silyl and methyl derivatives (1986) (133)
Planar Möbius aromatic pentalenes incorporating 16 and 18 valence electron osmiums (2014) (132)
Are Polar Organometallic Compounds “Carbanions”? The Gegenion Effect on Structure and Energies of Alkali‐Metal Compounds (1994) (131)
Facts and Artifacts about Aromatic Stability Estimation (2003) (129)
Open-shell singlet character of cyclacenes and short zigzag nanotubes. (2007) (127)
Are N,N-dihydrodiazatetracene derivatives antiaromatic? (2008) (127)
CH+5: The never‐ending story or the final word? (1993) (127)
Generalized anomeric effects and hyperconjugation in CH2(OH)2, CH2(SH)2, CH2(SeH)2, and CH2(TeH)2 (1993) (126)
Towards graphite: magnetic properties of large polybenzenoid hydrocarbons. (2003) (124)
The question of bending of the alkaline earth dihalides MX2 (M = beryllium, magnesium, calcium, strontium, barium; X = fluorine, chlorine, bromine, iodine). An ab initio pseudopotential study (1991) (123)
Molecular orbital theory of the electronic structure of organic compounds. XIX. Geometries and energies of C3H5 cations. Energy relations among allyl, vinyl, and cyclopropyl cations (1973) (123)
The SN2-SN1 spectrum. 1. Role of nucleophilic solvent assistance and nucleophilically solvated ion pair intermediates in solvolyses of primary and secondary arenesulfonates (1976) (123)
Effectively hypervalent molecules. 2. Lithium carbide (CLi5), lithium carbide (CLi6), and the related effectively hypervalent first row molecules, CLi5-nHn and CLi6-nHn (1983) (122)
Planar and inherently non-tetrahedral tetracoordinate carbon: a status report * (1995) (121)
Hyperconjugative π-Aromaticity: How To Make Cyclopentadiene Aromatic (1999) (121)
An ab initio study resulting in a greater understanding of the HSAB principle (1994) (121)
A new, general strategy for achieving planar tetracoordinate geometries for carbon and other second row periodic elements (1991) (119)
Planar pentacoordinate carbon in CAl5(+): a global minimum. (2008) (118)
Properties of fullerene[50] and D5h decachlorofullerene[50]: a computational study. (2004) (115)
Are stone-wales defect sites always more reactive than perfect sites in the sidewalls of single-wall carbon nanotubes? (2005) (114)
The vinylidene-acetylene isomerization barrier (1981) (112)
The Lithium Bond Reexamined (1990) (111)
Do anomeric effects involving the second-row substituents, chlorine, mercapto, and phosphino exist? Stabilization energies and structural preferences (1985) (111)
Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts (2003) (110)
Molecular orbital theory of the electronic structure of organic compounds. XVI. Conformations and stabilities of substituted ethyl, propyl, and butyl cations (1972) (108)
ARE THE MOST STABLE FUSED HETEROBICYCLES THE MOST AROMATIC (1996) (107)
Evidence for d orbital aromaticity in square planar coinage metal clusters. (2005) (106)
Carbene-Stabilized Parent Phosphinidene† (2010) (106)
Boron rings enclosing planar hypercoordinate group 14 elements. (2007) (104)
Do composite single-walled nanotubes have enhanced capability for lithium storage? (2005) (104)
Ab Initio Study of the Hypercloso Boron Hydrides BnHn and BnHn-. Exceptional Stability of Neutral B13H13 (2000) (104)
Calculation of bridgehead reactivities (1971) (103)
Crocker, not Armit and Robinson, begat the six aromatic electrons. (2005) (103)
How do ring currents affect (1)h NMR chemical shifts? (2003) (103)
Ab initio study of the electronic structures of lithium containing diatomic molecules and ions (1993) (102)
Double aromaticity: aromaticity in orthogonal planes. The 3,5-dehydrophenyl cation. (1979) (102)
The Preparation and Reactivity of 2-Substituted Derivatives of Adamantane1,2 (1961) (102)
Structures of C4 (1981) (102)
Substituent effects on the geometries and energies of cyclopropanes and the corresponding 2-propyl derivatives (1984) (101)
Aromaticity: the alternating C--C bond length structures of [14]-, [18]-, and [22]annulene. (2004) (101)
Molecular orbital calculations on carbonium ions. II. Methyl, ethyl, and vinyl cations. The series C3H7+ (1969) (100)
H2XO and (CH3)2XO Compounds (X = C, Si, Ge, Sn, Pb): Double Bonds vs Carbene-Like StructuresCan the Metal Compounds Exist at All? (1996) (99)
Torsional Effects in Polycyclic Systems. II. The Stereochemistry of Attack and Departure in Norbornane Derivatives (1967) (99)
Aromaticity in small rings containing boron and carbon, ((CH)2(BH)n, n = 1,2): comarisons with isoelectronic carbocations. The decisive roles of orbital mixing and nonbonded 1,3-interactions in the structures of four-membered rings (1981) (98)
Stone-wales defects in single-walled boron nitride nanotubes: Formation energies, electronic structures, and reactivity (2008) (97)
Molecular orbital theory of the electronic structure of organic compounds. XXII. Structures and stabilities of C3H3+ and C3H+ cations (1976) (96)
Electrophilic Aromatic Substitution: New Insights into an Old Class of Reactions. (2016) (95)
Infrared spectroscopy of gas phase benzenium ions: protonated benzene and protonated toluene, from 750 to 3400 cm-1. (2008) (95)
Ab initio study of structures and stabilities of substituted lead compounds. Why is inorganic lead chemistry dominated by PbII but organolead chemistry by PbIV (1993) (95)
Electronegativity of Substituents and Nuclear Magnetic Resonance Spectra of Norbornene Derivatives (1963) (95)
INTRAMOLECULAR HYDROGEN BONDING INVOLVING DOUBLE BONDS, TRIPLE BONDS AND CYCLOPROPANE RINGS AS PROTON ACCEPTORS (1958) (95)
The SN2-SN1 spectrum. 3. Solvolyses of secondary and tertiary alkyl sulfonates in fluorinated alcohols. Further evidence for the SN2 (intermediate) mechanism (1981) (95)
The Large closo-Borane Dianions, B(n)()H(n)()(2-) (n = 13-17) Are Aromatic, Why Are They Unknown? (1998) (93)
Organic Dications: Gas Phase Experiments and Theory in Concert (1989) (93)
Effectively hypervalent first-row molecules. 1. Octet rule violations by OLi3 and OLi4 (1982) (93)
Conformation Analysis of Bridgehead Carbonium Ions (1967) (92)
Do all-metal antiaromatic clusters exist? (2003) (92)
Alkyl Substituent effects on the stability of protonated benzene (1974) (91)
Aromaticity in transition structures. (2014) (91)
The Proton Magnetic Resonance Spectra of Adamantane and Its Derivatives1 (1965) (89)
The Nature of the Gallium−Gallium Triple Bond (1998) (89)
Oxidation of carbene-stabilized diarsenic: diarsene dications and diarsenic radical cations. (2013) (88)
Ab Initio Mechanisms for the Addition of CH3Li, HLi, and Their Dimers to Formaldehyde (1985) (88)
IS KEKULENE REALLY SUPERAROMATIC (1996) (88)
LITHIUM SYNTHETIC REAGENTS: DIMERIZATION AND INTRAMOLECULAR ASSOCIATION. DOUBLE BRIDGING IN "DIANIONS" (1983) (87)
Double Aromaticity in the 3,5-Dehydrophenyl Cation and in Cyclo[6]carbon (1994) (87)
Hollow cages versus space-filling structures for medium-sized gold clusters: the spherical aromaticity of the Au50 cage. (2005) (86)
Hydrogenolysis, IV. Gas phase decarboxylation of carboxylic acids (1982) (84)
Description of aromaticity in porphyrinoids. (2013) (84)
Heavy Element π Donation Is Not Less Effective (1996) (84)
Cleavage of carbene-stabilized disilicon. (2011) (83)
Molecular orbital theory of the electronic structure of molecules. 34. Structures and energies of small compounds containing lithium or beryllium. Ionic, multicenter, and coordinate bonding (1977) (81)
Stabilization of elusive silicon oxides. (2015) (80)
On the stability of large [4n]annulenes. (2003) (80)
Theoretical Bond Energies: A Critical Evaluation (2001) (80)
Stereochemistry of allyl cations from the isomeric 2,3-dimethylcyclopropyl chlorides. Stereomutations of allyl cations (1969) (79)
Nitriles and Isonitriles as Proton Acceptors in Hydrogen Bonding: Correlation of ΔvOH with Acceptor Structure (1963) (79)
Theoretical studies on the smallest fullerene: from monomer to oligomers and solid States. (2004) (79)
.eta.3 and .eta.6 Bridging cations in the N,N,N',N'',N''-pentamethyldiethylenetriamine-solvated complexes of benzylpotassium and benzylrubidium: an x-ray, NMR, and MO study (1994) (79)
Acid Rain: Ab Initio Investigation of the H2O SO3 Complex and Its Conversion into H2SO4. (1994) (78)
Monocyclic (CH)9+ -A Heilbronner Möbius Aromatic System Revealed. (1998) (78)
Mechanism of adamantane rearrangements (1973) (77)
Molecular orbital theory of the electronic structure of organic compounds. XI. Geometries and energies of C3H7+cations (1972) (76)
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion (2006) (76)
The Cope Rearrangement Transition Structure Is Not Diradicaloid, but Is It Aromatic? (1995) (75)
Substituent Effects on Cyclopropylcarbinyl Solvolysis Rates. Evidence for Symmetrical Transition States (1966) (75)
Halide Anions as Proton Acceptors in Hydrogen Bonding (1963) (75)
The 28-Electron Tetraatomic Molecules: N4, CN2O, BFN2, C2O2, B2F2, CBFO, C2FN, and BNO2. Challenges for Computational and Experimental Chemistry (1996) (74)
The tert-butyl cation (C4H9+) potential energy surface (1993) (73)
The existence of secondary orbital interactions (2007) (73)
Helium and Lithium NMR Chemical Shifts of Endohedral Fullerene Compounds: An ab Initio Study (1994) (73)
The Aromaticity of Polyphosphaphospholes Decreases with the Pyramidality of the Tricoordinate Phosphorus. (1998) (73)
Crossed beam reaction of cyano radicals with hydrocarbon molecules. I. Chemical dynamics of cyanobenzene (C6H5CN; X 1A1) and perdeutero cyanobenzene (C6D5CN; X 1A1) formation from reaction of CN(X 2Σ+) with benzene C6H6(X 1A1g), and d6-benzene C6D6(X 1A1g) (1999) (72)
Energetics and electronic structures of AlN nanotubes/wires and their potential application as ammonia sensors (2007) (71)
The Reactivity of Bridgehead Compounds of Adamantane1,2 (1961) (71)
Theoretical Study of Tetramethyl- and Tetra-tert-butyl-Substituted Cyclobutadiene and Tetrahedrane (2000) (71)
Structures, energies, and modes of interconversion of C4H7+ ions (1988) (71)
Sigma-antiaromaticity in cyclobutane, cubane, and other molecules with saturated four-membered rings. (2003) (71)
Magnetic Properties of Aromatic Transition States: The Diels–Alder Reactions (1994) (70)
Solvent assistance in the solvolysis of secondary substrates. I. The 2-adamantyl system, a standard for limiting solvolysis in a secondary substrate (1970) (70)
ANNELATED SEMIBULLVALENES : A THEORETICAL STUDY OF HOW THEY COPE WITH STRAIN (1997) (70)
The Relative Stability of Bridged Hydrocarbons. II. endo- and exo-Trimethylenenorbornane. The Formation of Adamantane1,2 (1960) (69)
The structural variations of monomeric alkaline earth MX2 compounds (M = Ca, Sr, Ba; X = Li, BeH, BH2, CH3, NH2, OH, F). An ab initio pseudopotential study (1992) (68)
Planar hepta-, octa-, nona-, and decacoordinate first row d-block metals enclosed by boron rings. (2009) (68)
Structures, bonding and energies of N6 isomers (1992) (68)
Substituent effects on "hyperconjugative" aromaticity and antiaromaticity in planar cyclopolyenes. (2013) (68)
Stable Carbonium Ions. VIII. The 1-Adamantyl Cation (1964) (68)
The Relative Strengths of Alkyl Halides as Proton Acceptor Groups in Hydrogen Bonding (1962) (68)
A crystalline carbene–silylene adduct 1,2-C6H4[N(R)]2C-Si[N(R)]2C6H4-1,2 (R = CH2But); synthesis, structure and bonding in model compounds† (1999) (67)
Allyllithium, allylsodium, and allylmagnesium hydride: geometries and bonding: a comparative ab initio study (1983) (67)
Is the stereomutation of methane possible? (1995) (67)
A molecular orbital study of some lithium ion complexes (1983) (67)
Decisive electron correlation effects on computed boron-11 and carbon-13 NMR chemical shifts. Application of the GIAO-MP2 method to boranes and carbaboranes (1993) (66)
Stable Carbonium Ions. XI.1 The Rate of Hydride Shifts in the 2-Norbornyl Cation (1964) (66)
The Thorpe-Ingold Hypothesis of Valency Deviation. Intramolecular Hydrogen Bonding in 2-Substituted Propane-1,3-diols1,2 (1961) (66)
The equilibrium structures of monomeric Group 2 and lanthanide(II) metallocenes MCp2 (M = calcium, strontium, barium, samarium, europium, ytterbium) studied by ab initio calculations (1992) (66)
Aromaticity and relative stabilities of azines. (2010) (65)
Relationships in the Rotational Barriers of All Group 14 Ethane Congeners H3X-YH3 (X, Y = C, Si, Ge, Sn, Pb). Comparisons of ab Initio Pseudopotential and All-Electron Results (1992) (65)
Cyclic 4.pi. stabilization. Combined Moebius-Hueckel aromaticity in doubly lithium bridged R4C4Li2 systems (1980) (65)
Bond Stretch Isomerism in Bicyclo[1.1.0]tetrasilanes. Contrasts Between Strained Silicon and Carbon Ring Systems (1987) (65)
Investigation of a putative mobius aromatic hydrocarbon. The effect of benzannelation on mobius [4n]annulene aromaticity. (2005) (65)
Evaluation of triplet aromaticity by the isomerization stabilization energy. (2013) (64)
Cyclic boron clusters enclosing planar hypercoordinate cobalt, iron, and nickel. (2008) (64)
Structures and energies of the lithium, sodium, and magnesium derivatives of the anions CH2CN− and CH2NC−. Solvation and aggregation of the lithium species (1986) (64)
Molecular orbital theory of the electronic structure of molecules. 39. Highly unusual structures of electron-deficient carbon compounds. Reversal of van't Hoff stereochemistry in BBC ring systems (1979) (64)
A perfectly square-planar tetracoordinated oxygen in a tetracopper cluster-based coordination polymer. (2011) (63)
Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4. (2004) (63)
Al₂C monolayer: the planar tetracoordinate carbon global minimum. (2014) (63)
Use of added sodium azide as a mechanistic probe for solovolysis reactions (1971) (63)
Solvation Effects on Geometry and Chemical Shifts. An Ab Initio/IGLO Reconciliation of Apparent Experimental Inconsistencies on H3B · NH3 (1991) (63)
The accurate C2v phenonium and benzenonium ion structures confirmed by correlated GIAO-MP2 NMR chemical shift calculations (1993) (62)
4n pi electrons but stable: N,N-dihydrodiazapentacenes. (2009) (62)
2-Pyridinethiol/2-pyridinethione tautomeric equilibrium. A comparative experimental and computational study. (2002) (62)
The structure and stability of dications derived from methane (1982) (62)
From Dodecahedrapentaene to the “[n]Trannulenes”. A New In-Plane Aromatic Family (1998) (61)
Antiaromaticity in bare deltahedral silicon clusters satisfying Wade's and Hirsch's rules: an apparent correlation of antiaromaticity with high symmetry. (2004) (61)
A new strategy to achieve perfectly planar carbon tetracoordination. (2001) (61)
Stable carbocation chemistry (1997) (61)
Infrared photodissociation spectroscopy of protonated acetylene and its clusters. (2008) (60)
How large is the conjugative stabilization of diynes? (2004) (60)
Ab Initio and Semiempirical Study of the Effect of Ethereal Solvent on Aggregation of a Lithium Enolate (1997) (60)
Steric and Electrocyclic Control of Cyclopropyl Tosylate Solvolysis Rates (1966) (60)
Definitive characterization of the C3H7+ potential energy surface (1989) (60)
Perpendicular allyl and cyclopropylcarbinyl cations (1971) (60)
Myriad planar hexacoordinate carbon molecules inviting synthesis. (2007) (59)
Stability and aromaticity of the cyclopenta-fused pyrene congeners. (2002) (59)
Molecular orbital study of tetrahedral, planar, and pyramidal structures of the isoelectronic series BH4-, CH4, NH4+, AlH4-, SiH4, and PH4+ (1980) (59)
Cyclic C3 structures (1981) (58)
DIPOLE STABILIZATION OF α-HETEROATOM CARBANIONS: THEORY AND EXPERIMENT (1981) (58)
Solvolysis of highly unreactive substrates using the trifluoromethanesulfonate (triflate) leaving group (1969) (58)
Carbene-stabilized beryllium borohydride. (2012) (58)
The ground-state singlet potential surface for C2H4 (1982) (58)
Estimation of Nonassisted Solvolysis Rates (1964) (57)
Planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals. (2006) (57)
Dilithiodiborane(6) (Li2B2H4): An Experimentally Viable Species with a B=B Double Bond. Planar No-Bond-Double-Bond Isomers with Pentacoordinate Boron? (1988) (57)
Conformations of unsaturated ethers (1990) (57)
Ab initio prediction of the structures and stabilities of the hyperaluminum molecules: Al3O and square-planar Al4O (1991) (57)
How Aromatic Are Large (4n + 2)π Annulenes? (2003) (56)
Conformational Effects and Hydrogen Bonding in 1,4-Diols (1964) (56)
The Search for an Isolable Silyl Cation Must Continue (1993) (56)
The Effects of the First- and Second-Row Substituents on the Structures and Energies of PH4X Phosphoranes. An ab initio Study (1991) (56)
Theoretical Studies of the Structure, Aromaticity, and Magnetic Properties of o‐Benzyne (1997) (56)
Introductory lecture. Electrostatic acceleration of the 1,5-H shifts in cyclopentadiene and in penta-1,3-diene by Li+ complexation: aromaticity of the transition structures (1994) (55)
Structure and stability of B+13 clusters (1998) (55)
Bridgehead adamantyl, diamantyl, and related cations and dications (1985) (55)
Reactions of ethynyl radicals as a source of C4 and C5 hydrocarbons in Titan's atmosphere (2002) (54)
Stable carbocations. 210. .sigma.-Bond bridged carbonium ions. 8. The chemistry of protoadamantane. 7. Rapidly equilibrating unsymmetrically bridged 1,3,5,7-tetramethyl- and rapidly equilibrating trivalent 1,2,3,5,7-pentamethyl-2-adamantyl cations. Addivity of carbon-13 NMR chemical shifts relating (1980) (54)
The stability of fluorovinylidene and difluorovinylidene (1981) (54)
Anionic N-Heterocyclic Dicarbene−Borane Binuclear Complexes (2011) (54)
Reaction of the ethynyl radical, C2H, with methylacetylene, CH3CCH, under single collision conditions: Implications for astrochemistry (2001) (54)
Ab initio structures of allyllithium (1978) (54)
Elimination of the Barrier to Cope Rearrangement in Semibullvalene by Li+ Complexation (1993) (54)
Torsional Effects in Polycyclic Systems. I. The Stereochemistry of 3,2 Shifts in Norbornyl Cations (1967) (54)
Thermodynamic stability of carbonyl anions, R-.hivin.C:O. A molecular orbital examination (1981) (54)
Substituents and bridgehead carbonium ion reactivities. Inductive and steric effects of alkyl groups in saturated systems (1968) (54)
σ-Aromaticity and σ-Antiaromaticity in Saturated Inorganic Rings (2005) (54)
Bay‐type H···H “bonding” in cis‐2‐butene and related species: QTAIM versus NBO description (2014) (53)
Tetraphosphatricyclo[4.2.0.02,5]octadienes; New Phosphaalkyne Cyclotetramers Derived from λ3σ2‐Diphosphetes (1995) (53)
The structure and stability of BH5. Does correlation make it a stable molecule? Qualitative changes at high levels of theory (1994) (53)
Molecular orbital theory of the electronic structure of organic compounds. XX. Protonated cyclopropane cations with a polarized basis set (1974) (53)
A neutral Ga(6) octahedron: synthesis, structure, and aromaticity. (2009) (52)
THEORETICAL AB INITIO STUDY OF NEUTRAL AND CHARGED B3HN (N = 3-9) SPECIES.IMPORTANCE OF AROMATICITY IN DETERMINING THE STRUCTURAL PREFERENCES (1995) (52)
Hydrogen bonding. XIX. Intramolecular hydrogen bonding in aliphatic hydroxy ketones (1968) (52)
The highly anharmonic BH5 potential energy surface characterized in the ab initio limit. (2005) (52)
A detailed theoretical analysis of the 1,7-sigmatropic hydrogen shift : the Möbius character of the eight-electron transition structure (1993) (52)
On the structure and stability of 1,3-dilithiopropanes and other .alpha.,.omega.-dilithioalkanes. The importance of lithium hydride complexes as structural alternatives and reaction intermediates (1983) (52)
1-Phenyl-1,2-dicarba-closo-dodecaborane, 1-Ph-1,2-closo-C(2)B(10)H(11). Synthesis, Characterization, and Structure As Determined in the Gas Phase by Electron Diffraction, in the Crystalline Phase at 199 K by X-ray Diffraction, and by ab Initio Computations. (1996) (52)
Molecular orbital theory of the electronic structure of molecules. 35. .beta.-Substituent effects on the stabilities of ethyl and vinyl cations. Comparison with isoelectronic methyl boranes. The relative importance of hyperconjugative and inductive effects (1977) (51)
Mindless chemistry. (2006) (51)
n-Butylsodium: The preparation, properties and NMR spectra of a hydrocarbon- and tetrahydrofuran-soluble reagent (1985) (51)
Large Hyperconjugative and Inductive Effects on CCX Bond Angles (X = Main‐Group Element): The Crystal Structure of Triethylborane and Ab Initio Investigations (1992) (51)
Molecular orbital theory of the electronic structure of molecules. 30. Structure and energy of the phenyl cation (1976) (51)
Is cyclopropane really the sigma-aromatic paradigm? (2009) (50)
NHC-stabilized triorganozincates: syntheses, structures, and transformation to abnormal carbene-zinc complexes. (2012) (50)
Crossed beams reaction of atomic carbon, C(3Pj), with d6-benzene, C6D6(X 1A1g): Observation of the per-deutero-1,2-didehydro- cycloheptatrienyl radical, C7D5(X 2B2) (1999) (50)
Predicted NMR Spectra for Ethyl Carbocations: A Fingerprint for Nonclassical Hydrogen-Bridged Structures (1995) (50)
Behavior of bent vinyl cations generated by solvolysis of cyclic trifluoromethanesulfonates (1971) (50)
Methyl-substituted allyl cations. A comparison of experimental stability, rotational barrier, and solvolysis data with ab initio calculations (1979) (50)
Remarkable structures of C2B2H4 isomers (1985) (50)
Cyclopropane rings as proton-acceptor groups in hydrogen bonding (1968) (50)
Pentaaza- and pentaphosphacyclopentadienide anions and their lithium and sodium derivatives : structures and stabilities (1993) (50)
Cationic destabilization in a geometrically restricted cyclopropylcarbinyl system (1969) (50)
Rotational barriers of 1,1'-binaphthyls: a computational study (1993) (49)
Ab initio SCF-MO study of cyclopentadienylberyllium hydride and of beryllocene (1978) (49)
Cyclopentadienyl and related (CH)5+ cations (1973) (49)
Reaction of phenyl radicals with propyne. (2002) (49)
The unusual structures, energies, and bonding of lithium-substituted allenes, propynes, and cyclopropenes (1979) (48)
Steric assistance in the solvolysis of 2-alkyl-2-adamantyl p-nitrobenzoates (1972) (48)
Chemical Shifts of the (N)Phenylenes and Related Compounds (1998) (48)
Ion Pair SN2 Reactions. Theoretical Study of Inversion and Retention Mechanisms (1995) (48)
Ring Size Effect oncis-Olefinic Coupling Constants of Cycloalkenes. Use of13C Patterns (1963) (48)
In-plane aromaticity and trishomoaromaticity: a computational evaluation (1986) (48)
Solvent assistance in the solvolysis of secondary substrates. III. A method for estimating the magnitude of solvent assistance (1970) (48)
Structure and bonding in the omnicapped truncated tetrahedral Au20 cluster: analogies between gold and carbon cluster chemistry. (2004) (47)
GROUND-STATE SUBSTITUENT EFFECTS. I. DEUTERIUM AND METHYL. (1971) (47)
The isomeric structures of SiH2LiF (1980) (47)
“Kinetically Enhanced Metalation”— How Substituents Direct ortho Lithiation (1992) (47)
Degenerate Carbonium Ions (1970) (47)
Electrophile affinity: a reactivity measure for aromatic substitution. (2009) (47)
Superactive Alkali Metal Hydride Metalation Reagents: LiH, NaH, and KH (1986) (47)
Long‐Range N14–H1 Nuclear‐Resonance Coupling in Isonitriles (1961) (47)
Representative metalation and reduction reactions of the superactive metal hydrides, LiH, NaH, and KH (1987) (47)
Chemical dynamics of d1-methyldiacetylene (CH3CCCCD;X 1A1) and d1-ethynylallene (H2CCCH(C2D);X 1A′) formation from reaction of C2D(X 2Σ+) with methylacetylene, CH3CCH(X 1A1) (2001) (47)
Planar Tetracoordinate Silicon (1979) (46)
Substituent Effects on 2-Norbornyl Solvolysis Rates. The 6,6-Dimethyl Group1 (1965) (46)
Nonplanarity in Hueckel 2.pi. aromatic systems. An NMR/IGLO/ab initio proof of the puckered structure of cyclobutadiene dications. (1989) (46)
Is C60 buckminsterfullerene aromatic? (2012) (46)
Splitting molecular oxygen en route to a stable molecule containing diphosphorus tetroxide. (2013) (46)
Cyclopropyl solvolyses. III. Parent cyclopropyl derivatives and methyl-substituted cyclopropyl tosylates (1972) (46)
Electrostatic Acceleration of Electrolytic Reactions by Metal Cation Complexation: The Cyclization of 1,3-cis-5-Hexatriene into 1,3-Cyclohexadiene and the 1,5-Hydrogen Shift in Cyclopentadiene. The Aromaticity of the Transition Structures (1995) (45)
Reciprocal hydrogen bonding-aromaticity relationships. (2014) (45)
Structures, Stabilities, and Ionization Potentials of Dodecahedrane Endohedral Complexes (2002) (45)
1,2-Dilithioethane. A molecular orbital study (1981) (45)
Double aromaticity in monocyclic carbon, boron, and borocarbon rings based on magnetic criteria. (2007) (45)
Role of solvent in the solvolysis of tert-alkyl halides (1970) (45)
A theoretical evaluation of the synergetic capto-dative stabilisation of free radicals (1980) (44)
Accurate theoretical estimates of the electron affinities of AHn molecules by isogyric comparisons. Proton affinities of AHn− anions (1988) (44)
Carbene stabilization by aryl substituents. Is bigger better? (2007) (44)
Binding energies of small lithium clusters (Li(n)) and hydrogenated lithium clusters (Li(n)H). (2004) (44)
Large Effects of Medium on Geometries. An ab Initio Study (1994) (44)
Stable Carbonium Ions. X.1 Direct Nuclear Magnetic Resonance Observation of the 2-Norbornyl Cation (1964) (44)
Four‐Center Two‐Electron Bonding in a Tetrahedral Topology. Experimental Realization of Three‐Dimensional Homoaromaticity in the 1,3‐Dehydro‐5,7‐adamantanediyl Dication (1987) (43)
Carbodications. V. Structures and energies of C6H62+ isomers. Fragmentation into C5H3+ and CH3+ (1983) (43)
Effectively hypervalent molecules. 3. Hypermetalation involving sodium: ONa3, ONa4, HONa2, and HONa3 (1984) (43)
Ring currents as probes of the aromaticity of inorganic monocycles : P5-, As5-, S2N2, S3N3-, S4N3+, S4N42+, S5N5+, S42+ and Se42+. (2004) (43)
La2@C72 and Sc2@C72: computational characterizations. (2006) (43)
Protonated Ethane. A Theoretical Investigation of C2H7+ Structures and Energies (1994) (43)
How to properly compute the resonance energy within the ab initio valence bond theory: a response to the ZHJVL paper (2010) (42)
Remarkably large solvolytic rate enhancement due to relief of ground state leaving group strain (1974) (42)
Finite Td symmetry models for diamond: from adamantane to super-adamantane (C35H36) (1992) (42)
Interplay of pi-electron delocalization and strain in [n](2,7)pyrenophanes. (2008) (42)
Anomeric effects involving silicon centres: silanols (1988) (42)
RING OPENING OF CYCLOPROPYLIDENE AND INTERNAL ROTATION OF ALLENE (1996) (42)
MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF MOLECULES. 38. FLEXIBLE OLEFINS PREFERRING NONPLANAR PUCKERED STRUCTURES (1978) (42)
Are antiaromatic rings stacked face-to-face aromatic? (2007) (42)
Direct assessment of electron delocalization using NMR chemical shifts. (2009) (41)
Solvent assistance in the solvolysis of secondary substrates. II. The .alpha.-methyl-hydrogen rate ratio for the 2-adamentyl system (1970) (41)
Stable carbocations. 225. Proton and carbon-13 NMR spectroscopic study of 9-fluorenyl cations (1980) (41)
COMPARISON OF COVALENTLY BONDED ELECTRO-NEGATIVE ATOMS AS PROTON ACCEPTOR GROUPS IN HYDROGEN BONDING (1959) (41)
Syntheses and relative stability of (D3)-trishomocubane (pentacyclo[6.3.0.02,6.03,10.05,9]undecane), the pentacycloundecane stabilomer (1977) (41)
Why Cyclooctatetraene Is Highly Stabilized: The Importance of "Two-Way" (Double) Hyperconjugation. (2012) (41)
Nonplanar structures of cyclobutadiene dications (1978) (41)
Long interbridgehead bonds in acceptor-substituted bicyclobutanes (1986) (41)
Importance of Electronic Delocalization on the C−N Bond Rotation in HCX(NH2) (X = O, NH, CH2, S, and Se) (2003) (41)
Chemistry of protoadamantane. IV. Preparation and solvolysis of secondary 4-protoadamantyl esters. Relation to the solvolysis of 2-adamantyl derivatives (1974) (41)
Dioxetenes and diazetines: nonaromatic 6.pi.-systems in four-membered rings (1987) (41)
Participation by neighboring aryl groups. V. Determination of assisted and nonassisted rates in primary systems. Rate-product correlations (1969) (40)
Remarkable structures of dialane(4), Al2H4 (1989) (40)
Hyperstable olefins: further calculational explorations and predictions (1986) (40)
ENHANCEMENT OF REACTIVITY AT BRIDGEHEAD POSITIONS (1974) (40)
Lithiated carbocations. The generation, structure, and stability of CLi5+ (1982) (40)
Evidence for the Möbius aromatic character of eight π electron conrotatory transition structure. Magnetic criteria (1994) (40)
Crossed beam reaction of cyano radicals with hydrocarbon molecules. II. Chemical dynamics of 1-cyano-1-methylallene (CNCH3CCCH2; X 1A′) formation from reaction of CN(X 2Σ+) with dimethylacetylene CH3CCCH3 (X 1A1′) (1999) (40)
The mechanisms of carbonium ion rearrangements of tricycloundecanes elucidated by empirical force field calculations (1977) (40)
Structures and relative stabilities of C3H7+ cations (1971) (40)
Rearrangements on the C6H6 Potential Energy Surface and the Topomerization of Benzene (1998) (40)
Molecular orbital theory of the electronic structure of molecules. 29. The interaction of molecular hydrogen with simple Lewis acids (1976) (40)
An Ab Initio Investigation of the RhI‐Catalyzed Hydroboration of CC Bonds: Evidence for Hydrogen Migration in the Key Step (1995) (40)
The carbenoid, CCl3Li, eschews tetrahedral structures (1979) (40)
Molecular orbital theory of the electronic structure of molecules. 31. Substituent stabilization of the phenyl cation (1977) (39)
Carbodications. 6. The ethylene dication: a theoretical study of the ethylene dication (C2H42+) potential-energy surface (1983) (39)
Vibrational spectroscopy and structures of Ni+(C2H2)(n) (n =1-4) complexes. (2005) (39)
Parent tricarbollides [nido-7,8,9-C3B8H11](-), nido-7,8,9-C3B8H12, [nido-7,8,10-C3B8H11](-), and their derivatives (1997) (39)
Homoadamantane. I. A new synthesis. Conformational evidence. Degenerate 4-homoadamantyl cation (1969) (39)
Stabilization of D3h pentacoordinate carbonium ions. Linear three-center-two-electron bonds. Implications for aliphatic electrophilic substitution reactions (1979) (38)
On the origin of the antipodal effect in closo-heteroboranes (1991) (38)
Lithioboranes. A Theoretical Study (1995) (38)
Product-rate correlation in acetolysis of threo-3-aryl-2-butyl brosylates. Supporting evidence for the existence of two discrete pathways (1970) (38)
On Attempts at Solvolytic Generation of Aryl Cations (1976) (38)
Remote inductive effects in the solvolysis of secondary and tertiary 2-norbornyl derivatives. Evidence for nonclassical stabilization of the 2-norbornyl cation (1988) (38)
Theoretical refinement of the pentaborane (B5H11) structure. Application of IGLO chemical shift calculations (1990) (38)
Aromaticity in Group 14 homologues of the cyclopropenylium cation. (2011) (38)
Computational Evidence for the Existence of CuIII Intermediates in Addition and Substitution Reactions with Dialkylcuprates (1995) (38)
The 2‐Silanorbornyl Cation: An Internally Stabilized Silyl Cation (1997) (38)
Synthesis of Borirenes and Diboretenes — a Novel Class of 2π‐Aromatic Compounds (1983) (38)
The Relative Stability of Bridged Hydrocarbons. Norbornene and Nortricyclene1 (1958) (37)
Lithiated ammonia, amide anions, and ammonium ions. An ab initio study of structures, bonding, and energetic relationships (1983) (37)
Molecular orbital theory of the electronic structure of molecules. XXVII. Energies and conformations of XCH2Y systems involving lithium, beryllium, and boron (1976) (37)
Do low-coordinated Group 1-3 cations Mn+Lm (Mn+ = potassium, rubidium cesium, calcium, strontium, barium, scandium, yttrium, lanthanum; L = ammonia, water, hydrogen fluoride; m = 1-3) with a formal noble-gas electron configuration favor regular or abnormal shapes? (1992) (37)
Infrared spectroscopy of the tert-butyl cation in the gas phase. (2007) (37)
Electrophilic aromatic sulfonation with SO3: concerted or classic S(E)Ar mechanism? (2011) (37)
Pentacoordinate carbon in trigonal-bipyramidal symmetry. The eight-membered x-ray structure of tetrakis(benzylsodium-N,N,N',N'-tetramethylethylenediamine). (1986) (37)
exo,exo-[1,3-Bis(trimethylsilyl)allyl]lithium-N,N,N',N'-tetramethylethylenediamine complex: crystal structure and dynamics in solution (1992) (37)
The Classical 2‐Norbornyl Cation Rigorously Defined Ab Initio (1993) (37)
Mechanisms of electrophilic substitutions of aliphatic hydrocarbons: methane + nitrosonium cation (1993) (37)
Green function calculation of ionization energies of hypermetallic molecules (1993) (37)
Effect of solvent on .beta.-arylalkyl solvolysis (1978) (36)
Molecular orbital calculations on carbonium ions. III. Barriers in ethyl cations (1970) (36)
A Novel Hexamer of ButC P: Synthesis, Structure, and Theoretical Studies (1994) (36)
Mechanisms of aromatic lithiation (1994) (36)
Group 14 analogs of the cyclopropenium ion: do they favor classical aromatic structures? (1995) (36)
Participation by neighboring aryl groups. I. Determination of assisted and nonassisted solvolysis rates by Hammett correlation (1969) (36)
Why Pentaphosphole, P5H, Is Planar in Contrast to Phosphole, (CH)4PH† (1996) (36)
Stable Methyleneboranes of High Lewis Acidity (1989) (36)
The reaction of benzene with a ground state carbon atom, C(3Pj) (2000) (36)
Covalent hypercoordination: can carbon bind five methyl ligands? (2014) (36)
Energy Difference between the Classical and the Nonclassical 2-Norbornyl Cation in Solution. A Combined ab Initio-Monte Carlo Aqueous Solution Study (1995) (36)
Axial and Equatorial 1-Methyl-1-cyclohexyl Cation Isomers Both Have Chair Conformations but Differ in C−C and C−H Hyperconjugation Modes (1996) (36)
Carbodications. 7. Structure and stability of diprotonated methane, CH62+ (1983) (35)
Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional networks (2009) (35)
Highly Aromatic Planar all-cis-[10]Annulene Derivatives (1996) (35)
Geometrical preferences of the crotyl anion, radical and cation (1977) (35)
N-Cesiocarbazole ṁ pmdta and N-Potassiocarbazole ṁ pmdta (PMDTA = N,N,N′,N″,N″-Pentamethyldiethylenetriamine). Cation Size and Multihapto Bonding† (1989) (35)
On the viability of small endohedral hydrocarbon cage complexes: X@C4H4, X@C8H8, X@C8H14, X@C10H16, X@C12H12, AND X@C16H16. (2003) (35)
A persistent dipotassium 1,2,4-diazaphospholide radical complex: synthesis, X-ray structure, and bonding. (2010) (35)
Tetrameric and Dodecameric tert‐Butylethynyllithium; A Novel Aggregation Principle in Organolithium Compounds (1987) (35)
Hyperconjugation in hydrocarbons: Not just a “mild sort of conjugation” (2013) (35)
Structural trends in transition metal cation-acetylene complexes revealed through the C-H stretching fundamentals. (2005) (35)
Green function calculations of ionization energies of hyperalkali molecules (1992) (34)
Effects of electron correlation on the energies of 2-norbornyl cation structures: evaluation of the nonclassical stabilization energy (1983) (34)
On the aromatic stabilization energy of the 4N π electron pyrene (2009) (34)
Participation by neighboring aryl groups. II. Accurate determinations of inductive and anchimeric assistance effects by a Hammett-Taft correlation (1969) (34)
On the structure of the allyl anion (1985) (34)
[5]Pericyclynes Are Not Homoaromatic. (1996) (34)
Correlation effects on the relative stabilities of alkanes. (2013) (34)
Stereochemistry of vinyl cations and vinylic substitutions (1974) (34)
Elusiveness of bishomoaromaticity in anionic systems: the bicyclo[3.2.1]octa-3,6-dien-2-yl anion (1981) (34)
Diamantane. I. Preparation of diamantane. Physical and spectral properties (1974) (34)
Solvolysis of 1-Adamantylcarbinyl and 3-Homoadamantyl Derivatives. Mechanism of the Neopentyl Cation Rearrangement1 (1966) (34)
Dimerization energies of lithium compounds with first-row substituents (1984) (33)
Ab initio models for multiple‐hydrogen exchange: Comparison of cyclic four‐ and six‐center systems (1993) (33)
Reduced Li diffusion barriers in composite BC3 nanotubes (2005) (33)
Infrared spectroscopy of protonated ethylene: The nature of proton binding in the non-classical structure (2009) (33)
Why the Classical and Nonclassical Norbornyl Cations Do Not Resemble the 2-endo- and 2-exo-Norbornyl Solvolysis Transition States(1)(,). (1997) (33)
Carbonium ions in solution. 9. The relationship between carbocations in superacid and solvolysis transition states (1979) (33)
A comparative theoretical study of the allyl alkali metals (1991) (33)
The Nonclassical Carbonium Ion Problem: Reaction Rates (1964) (33)
Diamantane. II. Preparation of derivatives of diamantane (1974) (33)
Homoconjugation/homoaromaticity in main group inorganic molecules. (2009) (33)
The ethyl, 1- and 2-propyl, and other simple alkyl “carbanions” do not exist☆ (1986) (33)
Carbanions. 3. Nuclear magnetic resonance spectroscopic and theoretical study of homoaromaticity in cyclohexadienyl anions (1978) (32)
AN EXPERIMENTAL THERMOCHEMICAL AND THEORETICAL STUDY OF TRIQUINACENE : DEFINITIVE DISPROOF OF ITS NEUTRAL HOMOAROMATICITY (1998) (32)
Binary association complexes of lithium monohydride, beryllium dihydride, and borane. Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactions (1987) (32)
The N4 molecule has an open-chain triplet C2h structure (1993) (32)
Carbene Analogues of Boron Stabilized by Neighboring BB Moieties: Doubly Aromatic Bishomotriboriranides†‡ (1997) (32)
Bridgehead Adamantane Carbonium Ion Reactivities (1964) (32)
Applications and evaluations of IGLO (individual gauge for localized orbitals) chemical shift calculations for organolithium compounds (1991) (32)
Participation by neighboring aryl groups. IV. Correspondence of rate and product data. Mechanistic significance (1969) (32)
Y vs. cyclic delocalization in small ring dications and dianions: The dominance of charge repulsion over Huckel aromaticity (1982) (32)
MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF MOLECULES. 37. TRANSITION STATES FOR INTERNAL ROTATION IN ALLENE (1977) (32)
Empirical corrections to density functional theory highlight the importance of nonbonded intramolecular interactions in alkanes. (2008) (32)
Tricyclo[4.3.1.13,8]undec-3-ene (homoadamant-3-ene). Stability of bridgehead olefins (1979) (32)
CNDO [complete neglect of differential overlap] calculations on isomeric cyclopentadienyl(1+) cations (1973) (32)
Cyclopropyl solvolyses. IV. Leaving group and alkyl substitution effects in monocyclic systems (1972) (32)
Stereochemical inhibition of intramolecular 1,2 shifts. Intermolecular nature of hydride shifts in the adamantane series (1970) (32)
Isomeric structures of protonated carbon dioxide (1978) (31)
The inherent competition between addition and substitution reactions of Br2 with benzene and arenes. (2011) (31)
Infrared spectroscopy of gas phase C3H5+ : the allyl and 2-propenyl cations. (2008) (31)
Effects of boron substituents in borirenes, boriranes, and boranes. The energies of B−X bonds (1985) (31)
Stereochemistry of cyclopropylcarbinyl rearrangements. Synthesis and solvolysis of cyclopropylcarbinyl-1,1',1'-trans-2,3,3-d6 methanesulfonate (1971) (31)
Tetradehydrobenzenes: Singlet−Triplet Energy Separations and Vibrational Frequencies (1999) (31)
Structures and stabilization energies of methyl anions with main group substituents from the first five periods (1994) (31)
Lithium-stabilized methanonium ions, CLi5-nHn+. A theoretical study (1983) (31)
The structure and stability of Si60 and Ge60 cages: A computational study (2003) (31)
Allinger's gauche hydrogen hypothesis as tested by an alternative force field model (1977) (30)
Designing metal-free catalysts by mimicking transition-metal pincer templates. (2011) (30)
Germanyl and Silyl Cations: Free at Last (1997) (30)
The effect of perfluorination on the aromaticity of benzene and heterocyclic six-membered rings. (2009) (30)
Symmetrical double lithium bridging in 2,2′-di(lithium-tmeda)biphenyl (tmeda = MeNCH2CH2NMe2): experimental confirmation of theoretical predictions (1982) (30)
Monocyclic boron carbonyls: novel aromatic compounds. (2003) (30)
Experimental and theoretical investigations on the structure and reactivity of .alpha.-lithiomethoxyallene and its Grignard analog (1993) (30)
Generation of the parent allyl cation in a superacid cryogenic matrix (1994) (30)
Does CH 5+ prefer a C2v rather than a Cs structure? (1992) (30)
Pentasila[1.1.1]propellane. Predictions Concerning Structure, Bonding, and Strain Energy (1987) (30)
Structures and Stabilities of Endo- and Exohedral Dodecahedrane Complexes (X@C20H20 and XC20H20, X = H+, H, N, P, C-, Si-, O+, S+) (2003) (30)
Elementary reactions of the phenyl radical, C6H5, with C3H4 isomers, and of benzene, C6H6, with atomic carbon in extraterrestrial environments (2003) (30)
Tetraphosphatricyclo[4.2.0.02, 5]octadiene, neue Phosphaalkin‐Cyclotetramere; intermediäres Auftreten von λ3σ2‐Diphospheten (1995) (30)
Molecular structure of 1-thia-closo-dodecaborane(11) studied by electron diffraction complemented by ab initio calculations (1992) (29)
DECISIVE EVIDENCE FOR NONCLASSICAL BONDING IN FIVE-VERTEX CLOSO-BORANES, X2B3H3, X = N, CH, P, SIH, BH- (1996) (29)
Experimental and theoretical studies of alkaline-earth metal coordination : X-ray crystal structures of calcium, strontium, and barium carbazoles and ab initio model calculations (1992) (29)
Electron spin resonance spectra and structure of bridgehead adamantyl and bicyclo[2.2.2]octyl free radicals (1972) (29)
Arenium ions are not obligatory intermediates in electrophilic aromatic substitution (2014) (29)
The cyclic structure of monomeric dilithioacetylene (1976) (29)
Theoretical investigation of the relative stabilities of XSSX and X2SS isomers (X = F, Cl, H, and CH3) (1995) (29)
Azadiboriridine‐Borane: a Non‐Classical Acid‐Base Adduct (1990) (29)
A combined crossed-beam, ab initio, and Rice–Ramsperger–Kassel– Marcus investigation of the reaction of carbon atoms C(3Pj) with benzene, C6H6(X 1A1g) and d6-benzene, C6D6(X 1A1g) (2002) (29)
What Electronic Structures and Geometries of Carborane Mono- and ortho-, meta-, and para-Diradicals are Preferred? (2008) (29)
Syntheses, Structures, and Bonding of Cp2M(ER)2 Compounds (Cp = C5H5; M = Ti, Zr; E = Ga, In; R = C6H3-2,6-(2,4,6-i-Pr3C6H2)2) (2006) (29)
On the planarity of tetracoordinate carbon enclosed by annulene perimeters (1981) (29)
Solvolysis of vinyl triflates. Effect of alkyl substituents, solvents, and added nucleophiles (1974) (29)
Structures, stabilities, and bonding in CBe2, C2Be, and C2Be2. (1986) (29)
Transition structure for the reaction of a carbenoid, (fluoromethyl)lithium, with ethylene (1983) (29)
Molecular structure of 1-aza-closo-dodecaborane(12). Experimental and theoretical refinement (1993) (29)
Computer assisted graph theoretical analysis of complex mechanistic problems in polycyclic hydrocarbons. Mechanism of diamantane formation from various pentacyclotetradecanes (1975) (29)
Aromatic stabilization in heterofullerenes C48X12 (X = N, P, B, Si) (2003) (29)
CH3+ Is the Most Trivial Carbocation, but Are Its Heavier Congeners Just Lookalikes? (1996) (29)
Synthesis of bridgehead derivatives by chromic acid oxidation (1971) (29)
The [4.4.4.4]Fenestranes and[2.2.2.2]paddlane. Prospects for the realization of planar tetracoordinate carbon? (1981) (29)
Theoretical investigation of four-center two-electron bonding involving boron derivatives (1993) (28)
The Triphosphide (tBu3Si)2P3Na: Formation, X‐ray and Ab initio Structure Analyses, Protonation and Oxidation to Triphosphane (tBu3Si)2P3H and Hexaphosphanes (tBu3Si)4P6☆ (1998) (28)
Homobenzene: homoaromaticity and homoantiaromaticity in cycloheptatrienes. (2008) (28)
Diamantane. III. Preparation and solvolysis of diamantyl bromides (1974) (28)
Hydrogen bonding. I. Two approaches to accurate heats of formation (1967) (28)
Methoxy groups as probes for delocalized cations. Substituent effects on 2-norbornyl solvolysis rates (1970) (28)
Atomic and molecular hydrogen elimination in the crossed beam reaction of d1-ethinyl radicals C2D(X 2Σ+) with acetylene, C2H2(X 1Σg+): Dynamics of d1-diacetylene (HCCCCD) and d1-butadiynyl (DCCCC) formationPresented at the XIX International Symposium on Molecular Beams, Rome, 3–8 June, 2001. (2002) (28)
The nature and decomposition pathways of SiH−5, PH5, and SH+5, the simplest viable pentavalent molecules (1987) (28)
Structure and conformation of 1,4-dihydrobenzene, 1,4-dihydronaphthalene, and 9,10-dihydroanthracene. A theoretical study (1982) (28)
Distortion toward bridging accompanying hyperconjugation in a simple tertiary alkyl carbocation (1991) (28)
What is the preferred structure of the singlet cyclopentadienyl cation (1993) (28)
Neutral bishomoaromatic semibullvalenes. (2003) (28)
Implications of molecular orbital symmetries and energies for the electron delocalization of inorganic clusters. (2007) (28)
Homoconjugation in 7-boranorbornene and 7-boranorbornadiene : comparison with the isoelectronic 7-norbornenyl and 7-norbornadienyl cations (1992) (28)
Allylborane and its isomers. An ab initio study of the C3BH7 potential energy surface, the barrier to 1,3-shifts in allylboranes, and nonclassical boracyclobutane, cyclopropylborane, and vinylborane structures (1991) (28)
The 7‐Norbornadienyl Cation: An NMR/IGLO Validation of its ab initio Structure (1989) (27)
Theoretical studies of lithium fluoride, lithium hydroxide, and lithium amide tetramers (1985) (27)
The preferred structure of C2H−2 (1982) (27)
Structures and energies of ions derived from bicyclo[1.1.1]pentane (1992) (27)
Fate of 1-adamantyl carbene. Evidence for the formation of the bridgehead olefin 3-homoadamantene (1973) (27)
Modeling dinitrogen activation by lithium: a mechanistic investigation of the cleavage of N2 by stepwise insertion into small lithium clusters. (2009) (27)
The geometry and electronic topology of higher-order charged Möbius annulenes. (2009) (27)
Structures and energies of isomeric cyclopentenyl cations. Resolution of the question of anchimeric assistance in cyclopenten-4-yl solvolysis (1987) (27)
Adamantene by ring enlargement of 3-noradamantylcarbene (1978) (27)
My Thirty Years in Hydrocarbon Cages: From Adamantane to Dodecahedrane (1991) (27)
The ethanonoradamantanes. An experimental evaluation of empirical force field predictions (1976) (27)
Dimerization of borirene to 1,4-diboracyclohexadiene: structures and stabilities of (CH)4(BH)2 molecules (1986) (27)
Effects of sodium azide on the solvolysis of secondary and primary .beta.-arylpropyl derivatives. Azide ion as a probe for ks processes (1971) (27)
Thermodynamics of solvation of lithium compounds. A combined MNDO and ab initio study (1989) (27)
Modern Molecular Mechanics and ab Initio Calculations on Benzylic and Cyclic Delocalized Cations (1998) (27)
Reactions of H2XXH2 and H2XO Double Bonds (X = Si, Ge, Sn, Pb): Are 1,3-Dioxa-2,4-dimetaletanes Unusual Molecules? (1997) (27)
Carbenium-carbonium structures, H2C+-CH4+, for the ethane dication (1982) (27)
Mechanism of Anionic [3 + 2] Cycloadditions. An ab Initio Computational Study on the Cycloaddition of Allyl-, 2-Borylallyl-, and 2-Azaallyllithium to Ethylene (1998) (27)
Sandwich-type molecules of first-row atoms. Instability of bis-(.eta.3-cyclopropenyl)beryllium (1977) (26)
Synthesis of 1,2- and 2,4-disubstituted adamantanes. The protoadamantane route (1971) (26)
Preparation and solvolysis of vinyl triflates. IV. Rearrangements involving simple vinyl cations generated by solvolysis (1970) (26)
The Nature of the 7‐Norbornyl Cation and its Rearrangement into the 2‐Norbornyl Cation (1993) (26)
Valence Isomerizations of C9H10 Hydrocarbons (1968) (26)
Toward Planar Tetracoordinate Carbon in the Puckered Ladder Structures of Chelated Cyclopropenyllithium Aggregates (1996) (26)
On the Nature of Pyrazolylborane. An Ab Initio/IGLO/NMR Study (1990) (26)
Geometries and Energies of Dilithioethylene Isomers and of Vinyl Lithium. An Ab Initio Study (1980) (26)
Hypermetallation is ubiquitous: MX6 molecules (MCPb, XLiK) (1996) (26)
Structures and energies of isolobal (BCO)n and (CH)n cages. (2005) (26)
Preparation of bridgehead alkyl derivatives by Grignard coupling (1971) (26)
The Bicyclic Structure of a Novel TMEDA-Solvated Lithium Chloride Tetramer [(LiCl)4.cntdot.3.5TMEDA]2: X-ray Structural Analysis and MO Investigations (1995) (26)
Theoretical study of metastable N2CO isomers. New candidates for high energy materials (1994) (26)
Empirical and ab initio energy/architectural patterns for 73 nido-6-carborane isomers, from B(6)H(9)(-) to C(4)B(2)H(6). (2001) (26)
Cyclopropylcyclopropylidenemethyl Cation: A Unique Stabilized Vinyl Cation Characterized by NMR Spectroscopy and Quantum Chemical ab Initio Calculations (1994) (26)
Spherical sila- and germa-homoaromaticity. (2003) (26)
Crossed beam reaction of phenyl radicals with unsaturated hydrocarbon molecules. I. Chemical dynamics of phenylmethylacetylene (C6H5CCCH3;X 1A′) formation from reaction of C6H5(X 2A1) with methylacetylene, CH3CCH(X 1A1) (2000) (26)
Structures and relative energies of silabenzene isomers (1983) (25)
Even more reliable NMR chemical shift computations by the GIAO-MP2 method (1993) (25)
Carbene-stabilized diphosphorus: bidentate complexation of BH2(+). (2011) (25)
Tertiary cyclohexyl cations. Definitive evidence for the existence of isomeric structures (hyperconjomers) (2001) (25)
The structures of LiNC, NaNC, and KNC: Potential energy surface for the orbiting motion of the metal cation around the CN group (1994) (25)
The stabilisation of water as a ligand in lithiated organic compounds: intra- and inter-molecular hydrogen bonding in the structures of the aquo complexes [Li·HMPA·H2O]2 and [Li·HMPA]2·H2O (1991) (25)
Singlet-triplet separation in borylene. comparison with the methylidyne cation, methylene and the amino cation (1986) (24)
Stabilization of perpendicular olefins. The structures and rotational barriers of singlet and triplet 1,1-dilithioethylenes (1976) (24)
Direct Removal of Functional Groups by Catalytic Hydrogenolysis (1979) (24)
An Experimentally Established Key Intermediate in Benzene Nitration with Mixed Acid. (2015) (24)
A metallocene-complexed dibismuthene: Cp2Zr(BiR)2 (Cp = C5H5; R = C6H3-2,6-Mes2). (2005) (24)
Gallepins. Neutral gallium analogues of the tropylium ion: synthesis, structure, and aromaticity. (2007) (24)
Vinyloxyborane and its isomers. An ab initio study of the C2H5BO potential energy surface, the barrier to 1,3‐shifts in β‐ketoboranes, and the mechanism of the carbonylation reaction of boranes (1992) (24)
Thermal bicyclo[6.1.0]nonatrienyl chloride-dihydroindenyl chloride rearrangement (1971) (24)
Charge-Localizing Effect in Alkali-Metal Enolates and Phenolates. Structure and Aromaticity of the Phenolate Anion (1997) (24)
Molecular structure of 1,2-dicarba-closo-decaborane(10) as studied by the concerted use of electron diffraction and ab initio calculations (1994) (24)
Structure and bonding of CH2Li2 dimers (1978) (24)
"Inverted" Sodium-Lithium Electronegativity: Polarity and Metalation Energies of Organic and Inorganic Alkali-Metal Compounds (1993) (24)
Are CLi6, NLi5, OLi4, Etc, Hypervalent? (1983) (24)
Strong Hydrogen Bonds to Carbon in Isocyanides (1962) (24)
Carboxylation of lithium compounds: ab initio mechanisms (1989) (24)
Acetolysis of chiral 1-adamantylcarbinyl-1'-d tosylate. Evidence for a bridged intermediate in a neopentyl solvolysis (1969) (24)
Tetramethylene dications (CH2)42+: are the norbornadiene dication, the pagodane dication, and related systems aromatic? (1991) (24)
NUCLEOPHILIC RING OPENING OF EPOXIDES BY ORGANOLITHIUM COMPOUNDS : AB INITIO MECHANISMS (1994) (24)
Influence of the Nonplanarity of the Amide Moiety on Computed Chemical Shifts in Peptide Analogs. Is the Amide Nitrogen Pyramidal (1995) (24)
Chemistry of protoadamantane. V. Solvolysis of 4-methyl-4-protoadamantyl and related 1-methyl-2-adamantyl derivatives (1974) (24)
Octahedral and tetrahedral coinage metal clusters: is three-dimensional d-orbital aromaticity viable? (2006) (24)
Hyperconjugative distortions and the cyclopentyl cation structure (1989) (24)
Theoretical study of the carbenoid CH2FLi: Structures and energies of the stable configurations and transition states (1983) (23)
The Remarkably Stabilized Trilithiocyclopropenium Ion, C3Li3+, and Its Relatives (1997) (23)
Structure of the 2-butyl cation. Hydrogen bridged or methyl bridged? (1990) (23)
Polysila analogs of aromatic hydrocarbon ions: Structures and energies of Si3H3+, Si4H 42+, and Si5H5− (1993) (23)
A Water‐Complexed Organolithium Compound: [LiCH(CN)2 · H2O · TMEDA]∞ (1992) (23)
Geometries and energies of complexes between formaldehyde and first- and second-row cations. A theoretical study (1984) (23)
Heterogeneous deoxygenation of ketones (1981) (23)
Polyatomic Molecules without Electron‐Pair Bonds: High‐Spin Trigonal, Tetrahedral, and Octahedral Lithium Clusters (1993) (23)
The structure and energy of SiH+5. comparisons with CH+5 and BH5 (1983) (23)
Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges. (2013) (23)
Bis(fluorenyl)barium-tetrakis(ammonia), the first structurally characterized alkaline-earth-metal fluorenyl complex. Are BaX2 structures inherently bent ? (1992) (23)
Interrelationship between Conformation and Theoretical Chemical Shifts. Case Study on Glycine and Glycine Amide (1994) (23)
Many M©B(n) boron wheels are local, but not global minima. (2012) (23)
The Structures and Energies of Phosphaalkyne Trimers, (HCP)3 (1999) (23)
Convenient procedures for the α-metallation of vinylic ethers and thioethers (1987) (22)
Experimental and theoretical study of the dimetalation of phenylacetylene and (1-naphthyl)acetylene (1990) (22)
1,1‐Dilithioethane (1983) (22)
Carbodications. I. The structures and energies of C4H 42+ isomers (1981) (22)
Reinvestigation of the SNi reaction. The ionization of chlorosulfites (1993) (22)
Hydrogen Bonding in ortho-Substituted Biphenyls1 (1965) (22)
Double lithium bridging: The structure of 1,4-dilithio-1,4-diphenyl-cis-2-butene (1985) (22)
Structure, stabilization energies and chemical shifts of the cyclobutenyl cation. Does it have ‘aromatic’ homocyclopropenium ion character? An ab initio study (1993) (22)
Structure and nonrigidity of undecahydrodecaborate(1-). An ab initio/IGLO/NMR study (1993) (22)
Chemistry of protoadamantane. VI. Bridged and classical polymethyl 2-adamantyl cations (1974) (22)
Nonplanar structures of the singlet and triplet cyclopropenyl anions. An ab initio study (1985) (22)
Protonic acid additions to 1-methylnorbornene. Absence of orientational control attributable to participation (1967) (22)
Two-electron homoaromatics with heteroatom bridges (2003) (22)
The Degenerate 9-Homocubyl Cation (1967) (22)
Cyclopentadiene annulated polycyclic aromatic hydrocarbons: investigations of electron affinities. (2003) (22)
Crystal Structure of [LiBr.cntdot.Et2O]4: First Example of a Diethyl Ether-Solvated LiBr Lattice Fragment (1995) (22)
Nitrene insertion selectivities. Reaction of ethyl azidoformate with saturated cyclic hydrocarbons (1968) (22)
The first successful direct metallation of ethene (1986) (21)
Homodiboriranides : the simplest negatively charged homoaromatic compounds (1992) (21)
Ab initio prediction of the structure and stabilities of the hypermagnesium oxide molecules: Mg2O, Mg3O, and Mg4O (1992) (21)
Electrophile affinity: quantifying reactivity for the bromination of arenes. (2010) (21)
Dynamic complexation of copper(I) chloride by carbene-stabilized disilicon. (2014) (21)
Structure and Stability of the Li2CN Molecule. An Experimental and ab Initio Study (1995) (21)
The Long Elusive Acepentalene—Experimental and Theoretical Evidence for its Existence (1996) (21)
MAGNITUDE OF SECONDARY $alpha$-DEUTERIUM ISOTOPE EFFECTS FOR LIMITING SOLVOLYSES. (1971) (21)
Structures of complex beryllium hydrides and fluorides, LiBeX3 and Li2BeX4 (1981) (21)
Addition Reactions of exo-Trimethylene-2-norbornene (1960) (21)
Structure and dissociation energy of the weakly bound complex, hydrogen-methonium ion, CH5+(H2) (1993) (21)
Stable carbocations. CLXII. 1,4-Bicyclo[2.2.2]octyl dication, a novel pseudoaromatic system (1973) (21)
Geometries and relative energies of some C6H5+ and C5H5Si+ isomers. Pyramidal (nido) vs. planar, cyclic structures (1980) (21)
A theoretical and structural investigation of thiocarbon anions. (2003) (21)
Stereochemical inhibition of intramolecular 1,2 shifts. Mechanistic evidence for skeletal rearrangement during apparent 1,2-methyl shifts of adamantane (1970) (21)
Boriranes: Structures and Thermal Ring Openings (1992) (21)
Resurrection of neutral tris-homoaromaticity. (2002) (21)
Dissoziative Ringöffnung halogensubstituierter Methylcyclopropan‐Radikalkationen in der Gasphase (1980) (20)
Consistent aromaticity evaluations of methylenecyclopropene analogues. (2010) (20)
The remarkably invariant interaction energies of lithium first‐row compounds with water and with ammonia (1986) (20)
Rearrangements of Carbocations (1980) (20)
α‐Ethoxyvinyllithium: An Unexpected Polymeric Structure—Tetrameric Subunits Linked by LiC π Interactions (1995) (20)
The peculiar coordination of barium: ab initio study of the molecular and electronic structures of the Group II dihydride dimers M2H4 (M = magnesium, calcium, strontium, barium) (1993) (20)
A New Carborane Cage: Hexacarba-arachno-dodecaborane(12). (1998) (20)
On the nature of the SiN double bond and the ease of bending at nitrogen (1986) (20)
The first lithiated organic compound containing water as a ligand: synthesis and crystal structure of 2-mercaptobenzoxazolyl(tetramethylethylenediamine)lithium monohydrate, C6H4OC(S)NLi(tmeda)H2O, a model acid–base intermediate (1990) (20)
Novel aromatic systems. 10. Methylated biphenylene dianions: NMR spectroscopic and theoretical investigation (1989) (20)
Correlation of structure and transannular interactions in a series of cage compounds (1979) (20)
The nontetrahedral structure and fluxional character of SiLi4. A violation of both van't Hoff and electrostatic bonding principles (1988) (20)
Puckered Structures of 1,3-Dihydro-1,3-diboretes and Bicyclobutane-2,4-dione: Nonplanar Hückel 2π-Electron Aromatic Molecules† (1984) (20)
Mechanisms of front-side substitutions. The transition states for the SNi decomposition of methyl and ethyl chlorosulfite in the gas phase and in solution (1994) (20)
NF5Viable or Not (1998) (20)
Fused and bridged tetracyclic C13 and C14 adamantanes. Synthesis of methyl-2,4-ethano-, 1,2-trimethylene-, 2,4-trimethylene-, and 1,2-tetramethyleneadamantane (1982) (20)
The curious structure of the lithiocarbon C3Li4 (1977) (20)
Recent developments in the chemistry of adamantane and related polycyclic hydrocarbons (1971) (20)
Ring enlargements by thallium(III) oxidation of double bonds. Application to adamentane systems (1973) (20)
On the nature of LiH2 (1984) (20)
Successful computational modeling of isobornyl chloride ion-pair mechanisms. (2010) (19)
The ab initio energy difference favoring the nonclassical over the classical structure of the bicyclo[2.1.1]hexyl cation. Comparison of calculated (IGLO) and experimental 13C chemical shifts (1988) (19)
Why benchmark-quality computations are needed to reproduce 1-adamantyl cation NMR chemical shifts accurately. (2011) (19)
Theoretical Aspects of Compounds Containing Si, Ge, Sn and Pb (2003) (19)
2,6-Bis(lithiumtrimethylsilylmethyl)pyridine · 2TMEDA: A monomeric dilithio compound exhibiting electrostatic charge communication (1986) (19)
On the advantages of hydrocarbon radical stabilization energies based on R-H bond dissociation energies. (2011) (19)
The Electrophilic Reactions of Aliphatic Hydrocarbons: Substitution and Cleavage of Ethane by NO+ (1995) (19)
Theoretical study of icosahedral closo-borane, -alane, and -gallane dianions (A(12)H(12)(2-); A = B, Al, Ga) with endohedral noble gas atoms (Ng = He, Ne, Ar, and Kr) and their lithium salts (Li[Ng@A(12)H(12)](-) and Li(2)[Ng@A(12)H(12)]). (2001) (19)
Structural isomerization of cyclopropane: a new mechanism through propylidene (1999) (19)
A Hückel theory perspective on Möbius aromaticity. (2013) (19)
The role of hydrogens in stabilizing organic ions (1996) (19)
An ab initio study of protonation of B12H122−. Structure and non-rigidity of B12H13− and formation of B12H11− and B24H233− (1999) (19)
Reactions of polyanions derived from alkylbenzenes (1984) (19)
RING OPENING OF SUBSTITUTED CYCLOPROPYLIDENES TO CYCLIC ALLENES (1997) (19)
Structures and energies of lithium amide dimers and trimers: an ab initio study (1984) (19)
Theoretical Study of Complexes of Closo-Borane, Alane, and Gallane Anions with Cations of Light Metals Inside and Outside of Icosahedral Clusters [A12H122-] (A = B, Al, and Ga) (2002) (18)
Molecular orbital theory of the electronic structure of molecules. 36. A theoretical study of several .alpha.-substituted vinyl cations (1977) (18)
Regarding proton transfer in hydrogen-bonded complexes as measured by fluorine nuclear magnetic resonance (1967) (18)
Effective monkey saddle points and berry and lever mechanisms in the topomerization of SF(4) and related tetracoordinated AX(4) species. (2001) (18)
On the Molecular Structure of 7,8-Dicarba-10-thia-nido-undecaborane(10), the First Gaseous 11-Vertex nido Heteroborane Studied by the Combined Electron Diffraction and ab Initio Approach: The NMR Consequence of the Molecular Geometry (1996) (18)
The structure of an aromatic 10π electron ‘dianion’: dilithium pentalenide (1985) (18)
Predominant Importance of Entropy on Relative Stabilities of Bicycloöctane Isomers (1963) (18)
Azidoiodoiodine(1+) Hexafluoroantimonate: The First Binary Nitrogen–Iodine Cation (1992) (18)
The symmetrically bridged structure of allyllithium (1980) (18)
Dicarbaheteroborane Chemistry. Representatives of Two Eleven-Vertex Dicarbaazaundecaborane Families: nido-10,7,8-NC(2)B(8)H(11), Its N-Substituted Derivatives, and arachno-1,8,11-NC(2)B(8)H(13). (1998) (18)
Relative stabilities of 1,4-disilabenzene and its valence isomers (1985) (18)
Inversely Coordinating Silanide Ions in an Oligomeric Sodium Alcoholate (1994) (18)
Ethanoadamantane. Most stable C12H18 isomer (1974) (17)
Why are carboxylic acids stronger acids than alcohols? The electrostatic theory of Siggel–Thomas revisited (2000) (17)
Ab Initio Study of Cation-Dipole Interactions. Proton, Lithium,and Sodium Affinities of Hydrogen and Alkali Halides and Natural Orbital Study of Bonding (1994) (17)
Azadiboridine and diazaboridine: aromatic and antiaromatic three-membered-ring prototypes (1986) (17)
The structures of the carbenoid CH2FLi: ab initio MO calculations (1979) (17)
Preparation of Cyclic and Acyclic Vinyl Trifluoromethanesulfonates (1970) (17)
1,5-Dilithiated arenes: double metal bridging verified by three X-ray structures and MNDO calculations (1993) (17)
Vinyl cations. Comparison of gas-phase thermodynamic and solvolysis data with ab initio MO calculations (1982) (17)
Ab initio calculations on phosphorus compounds. II. Effects of disubstitution on ligand apicophilicity in phosphoranes (1993) (17)
Aromaticity of tri- and tetranuclear metal-carbonyl clusters based on magnetic criteria. (2007) (17)
Design of Carborane Molecular Architectures via Electronic Structure Computations (2009) (17)
Application of the Combined ab initio/IGLO/NMR Method to Resolve the B6H12 Structural Question (1990) (17)
Periodane: A wealth of structural possibilities revealed by the Kick procedure (2007) (17)
Participation by neighboring aryl groups. III. Accurate determination of inductive and anchimeric assistance effects by a novel multiple substitution technique (1969) (17)
Ab initio theoretical study of the electronic structure, stability and bonding of dialkali halide cations (1993) (17)
Rotational barriers of alkyl cations (1970) (17)
Structural isomerization of the gas-phase 2-norbornyl cation revealed with infrared spectroscopy and computational chemistry. (2014) (17)
Isomerization of PO3-.(H2O)n clusters to H2PO4-.(H2O)n-1: transition states and barrier heights (1993) (17)
EFFECTS OF SUBSTITUENTS ON THE MECHANISM OF STEREOMUTATION OF ALLYL CATIONS (1973) (17)
The structure of CCH (1981) (17)
Vinylphosphane—how effective is π-donation from phosphorus lone pairs? (1987) (17)
Synthesis of Volatile Cyclic Silylamines and the Molecular Structures of Two 1-Aza-2,5-disilacyclopentane Derivatives. (1997) (17)
The structures and energies of main group metal formyl complexes. The mechanism of the reaction of LiH with CO. An ab initio study (1987) (17)
A thiadiazole-fused N,N-dihydroquinoxaline: antiaromatic but isolable. (2007) (17)
Solid State and Solution Structures of 9-Vertex Arachno Boron Hydride Clusters. An ab Initio/IGLO/NMR Study (1999) (16)
The peculiar trend of cyclic perfluoroalkane electron affinities with increasing ring size. (2005) (16)
Why do two π-electron four-membered Hückel rings pucker? (2012) (16)
Do π-conjugative effects facilitate SN2 reactions? (2014) (16)
Novel tetraalkyltetraboranes of the type B4R4, B4H2R4 and B4H4R4 ☆ (1999) (16)
Ab initio studies of the geometries and electronic structures of CaF2 and CaCl2 (1990) (16)
The structures of a tetracarba-nido-octaborane(8) and a novel spiro derivative of a 2,3,5-tricarba-nido-hexaborane(7). (1999) (16)
Molecular mechanics and ab initio calculations on cyclopentadienyl cations (1998) (16)
Direct Transformations of Ketones to γ-Unsaturated Thiols via [2,3]-Sigmatropic Rearrangement of Allyl Sulfinyl Carbanions: A Combined Experimental and Computational Study (2000) (16)
Hydroboration; An ab initio study of the reaction of BH3 with ethylene (1978) (16)
Aromaticity evaluations of planar [6]radialenes. (2014) (16)
Effect of solvent on neighboring aryl group participation. Is k.DELTA. enhanced (1973) (16)
The structures, energies, vibrational, and rotational frequencies, and dissociation energy of GeH+5 (1994) (16)
A combined NMR/IGLO/Ab initio study of the carborane anion C2B10H13(=) isomers (1993) (16)
Tetraphenyldihydrocyclobutaarenes—what causes the extremely long 1.72 Å C–C single bond? (1998) (16)
Singlet C2H2Li2: Acetylenic and 1,2-Dilithioethene Isomers. A Remarkably Congested Potential Energy Hypersurface for a Simple Organometallic System (1994) (16)
Synthesis and molecular structure of 1,12-dicarba-closo-dodecaborane(12)-1,12-dithiol, 1,12-(SH)2-1,12-C2B10H10, in the gaseous phase, determined by electron diffraction and ab initio calculations; geometrical consequences of three-dimensional aromaticity in carbaboranes 1,12-X2-1,12-C2B10H10 (2000) (16)
Application of force field calculations to organic chemistry. 10. Bridgehead reactivities of ethanoadamantane. Bromination and solvolysis of bromides (1980) (16)
Ab initio models for metalation and hydrogenolysis reactions involving organolithium compounds (1989) (16)
Simple carbenium ions with electropositive α-substituents (1982) (15)
4-(1-Adamantyl)homoadamant-3-ene: an extraordinarily stable bridgehead olefin (1982) (15)
Degenerate Rearrangements of the 9-Barbaralyl Cation (1969) (15)
Increased reactivity of the *Cr(CO)3(C5Me5) radical with thiones versus thiols: a theoretical and experimental investigation. (2003) (15)
Why are S(n)N4 (n = 1-4) species "missing"? Answers in a broader theoretical context of binary S-N compounds. (2012) (15)
Molecular Structure of 2,4-Ethanotetraborane(10), B4H8(CH2)2, as Determined by Gas-Phase Electron Diffraction and Ab Initio Computations (1994) (15)
Theoretical study of the isomeric cyclopropylidenemethyl and 1-cyclobutenyl cations, unusually stable vinyl cations (1980) (15)
1‐Alkyl‐2,5‐(ortho‐phenylene)‐1‐carbapenta‐borane(10) (1994) (15)
Common Radical Cation Intermediates in Cage Hydrocarbon Activations (1999) (15)
Nonacyclo[11.7.1.12,18.03,16.04,13.05,10.06,14.07,11.015,20]docosane, a bastard tetramantane (1968) (15)
ISOLOBAL BORON CARBONYL CARBOCATION ANALOGS (2005) (15)
A theoretical comparison of the lowest-lying singlet and triplet states of HCB and HBC (1983) (15)
The molecular structures of pentaborane(11), B5H11, and hexaborane(12), B6H12, in the gas phase as determined by electron diffraction and ab initio calculations (1994) (15)
Methylated biphenylene dianions: NMR spectroscopic and theoretical investigation (1989) (15)
Phosphindolizine: a compound with planar phosphorus (1998) (15)
Mass spectrometry of gas-phase lithium alkoxides (1988) (15)
The preference of 1-methylallyl polar organometallics and carbanions for cis rather than for trans geometries (1992) (15)
Why are some (CH)4X6 and (CH2)6X4 polyheteroadamantanes so stable? (2010) (15)
The Bond Localization Energies in the Aromatic Bismethano[14]annulenes (1997) (15)
1,2‐Dihydroborete: Structure of a Potential Homoaromatic System (1984) (15)
X-ray diffraction studies of polymeric lithiobenzotriazole · DMSO and lithiotetrazole · DMSO: From β-sheet to wash-board structures (1993) (15)
Fluorenylrubidium · N,N, N′,N″,N″-pentamethyldiethylenetriamine: A square-wave-like polymeric chain in the solid state (1993) (15)
THE STRUCTURES OF ALKYL DERIVATIVES OF ARACHNO-1-CB4H10 FROM REACTIONS OF B4H10 WITH ALKYNES (1994) (15)
The reaction of lithium with hydrogen. a model ab initio study (1986) (15)
Hydrogenolysis of alkyl‐substituted adamantanes, diamantanes, and triamantanes in the gas phase on a nickel‐alumina catalyst (1980) (15)
Existence of C,3-Me2-closo-1,2-C2B3H3 Refuted by the Ab Initio/IGLO, GIAO-MP2/NMR Method. Attempted Repetition of the Synthesis (1996) (15)
[2]Diadamantane, the first member of a new class of diamondoid hydrocarbons (1973) (15)
The alkylethynyl radicals, CCCnH2n + 1 (n = 1−4), and their anions (2005) (15)
To What Extent Can Nine-Membered Monocycles Be Aromatic? (2003) (15)
Can deformed classical carbonium ions by nonplanar (1969) (15)
Reduction of Dicarbapentaboranes(5) to 1,2-Diborata-4-boracyclopentadienes: Antiaromatic Compounds with 4π-Electron Systems†‡ (1997) (15)
CH4−nXn: a comparison between the stabilized X F series and the destabilized X CN series (1992) (14)
Carbodications. Part 8. Structures and energies of C4H22 (1986) (14)
A successful ab initio study of the adiabatic electron affinity of the methyl radical (1992) (14)
Evidence against appreciable hidden return in solvolyses of simple secondary substrates (1974) (14)
Ab initio study of the hypermagnesium Mg2O+ and Mg3O+ cations (1995) (14)
Empirical force field and ab initio calculations on allyl cations (1997) (14)
The prop-2-yl cation is chiral (1989) (14)
SASS: a symmetry adapted stochastic search algorithm exploiting site symmetry. (2007) (14)
Estimation of Nonassisted Solvolysis Rates. The Structures of the “Nopinyl p-Bromobenzenesulfonates” (1964) (14)
Absolute configuration of pinacolyl alcohol (1969) (14)
An adamantane rearrangement. A new pathway (1980) (14)
QUANTITATIVE EVALUATION OF HYPERCONJUGATION IN THE CYCLOPROPYLCARBINYL CATION AND IN CYCLOPROPYLBORANE (1997) (14)
Non-Classical Carbonium Ions: The Structure of Stable Aryl Substituted Norbornyl Cations (1963) (14)
Aryl Norbornane Derivatives. II. The Unusual Preparation of a Carbonate during Performic Acid Oxidation1 (1961) (14)
1‐tert‐Butylvinyl Trifluoromethanesulfonate: Solvolysis and Rearrangement via a Vinyl Cation (1970) (14)
Model calcium hydride CaH2(L) and calcium fluoride CaF2(L) complexes (L = neon, argon, krypton, xenon, carbon monoxide, nitrogen mol.): consequences of interactions between "inert-gas" ligands and floppy molecules (1992) (14)
On the electronic structure and stability of icosahedral r-X2Z10H12 and Z12H(12)(2-) clusters; r = {ortho, meta, para}, X = {C, Si}, Z = {B, Al}. (2010) (14)
Ab initio Examination of Anomeric Effects in Tetrahydropyrans, 1,3- Dioxanes, and Glucose. (1994) (14)
The functionalization of diamantane (congressane) (1970) (13)
Mechanism of the Ziegler dilithiomethane synthesis. An ab initio study of methyllithium pyrolysis (1992) (13)
T(h)-symmetrical N8(C=C)6 and P8(C=C)6; an extraordinary contrast in heterofullerene stability. (2001) (13)
Reexamination of the structures of C2Li2 and of C4Li4 (1990) (13)
Confirmation of the H-bridged structure of the 2-butyl cation by comparison of experimental and ab initio IR frequencies (1991) (13)
A study of aromatic three membered rings (2011) (13)
The ions MCp2+ (M = scandium, lanthanum): significantly bent sandwich species (1992) (13)
Why does tetralithium silane assume a nontetrahedral (C2v) structure with apparent lithium-lithium attraction? Comparison with tetralithium germane, tetralithium stannate, and tetralithium carbide (1991) (13)
HYDROGENOLYSIS. IV. GAS-PHASE DECARBOXYLATION OF CARBOXYLIC ACIDS (1982) (13)
Is tetrahedral H42+ a minimum? Anomalous behavior of popular basis sets with the standard p exponents on hydrogen (1993) (13)
Strain and reactivity: electrophilic addition of bromine and tribromide salts to cyclic allenes. (2002) (13)
Rearrangements in the adamantane series (1971) (13)
Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2 (2015) (13)
Alkyladamantanes by rearrangement from diverse starting materials (1967) (13)
Further examples of the adamantane rearrangement (1961) (13)
Bond Alternation and Aromatic Character in Cyclic Polyenes: Assessment of Theoretical Methods for Computing the Structures and Energies of Bismethano[14]annulenes (1998) (13)
What is the preferred structure of the Meisenheimer-Wheland complex between sym-triaminobenzene and 4,6-dinitrobenzofuroxan? (2010) (13)
Stability and three-dimensional aromaticity of closo-NB(n-1)H n azaboranes, n = 5-12. (2003) (13)
Dilithium tribenzylidenemethane-2-TMEDA: the first x-ray structure of a Y-conjugated trimethylenemethane dianion derivative (1984) (13)
Ab initio study of the geometry, stability, and aromaticity of the cyclic S2N3(+) cation isomers and their isoelectronic analogues. (2009) (13)
Stabilization of methyl anions by first row substituents (1980) (13)
Remarkable stabilities, geometries, and electronic states of lithium-substituted carbenium ions, CLi3-nHn+ (n = 0-3), and the corresponding radicals (1982) (12)
Planar tetraco-ordinate carbon candidates: MNDO calculations on substituted phenyl-lithium dimers (1981) (12)
The structure of octahydrooctaborate(2-) in solution. Is nonahydrooctaborate(1-) also involved? An ab initio/IGLO/NMR study (1992) (12)
Stereochemistry of solvolysis of simple vinyl trifluoromethanesulfonate (triflates) (1972) (12)
A novel six-center deprotonation-lithiation reaction mechanism supported by the X-ray structure analysis of a lithium carbazolide (1992) (12)
Solvent assistance in the solvolysis of secondary substrates. Use of added azide ion as a mechanistic probe (1970) (12)
CYCLOPENTADIENYL AND RELATED (CH)5(+) CATIONS (1973) (12)
Tetra‐tert‐butyltetraborane(6) B4H2tBu4: A Derivative in the Series BnHn+2 (1997) (12)
A new method for empirical force field calculations on localized and delocalized carbocations (1996) (12)
Carbon‐donated hydrogen bonding: Electrostatics, frequency shifts, directionality, and bifurcation (2008) (12)
THE SLOW RATES OF SOLVOLYSIS OF ENDO-5,6-TRIMETHYLENE-ENDO-(2 AND 8)-NORBORNYL TOSYLATES: STERIC HINDRANCE TO IONIZATION AND THE FOOTE-SCHLEYER CORRELATION* (1966) (12)
The ionic bromination of diamantane (1971) (12)
The 4,5,6-triphospha[3]radialene dianion: a phosphorus analogue of the deltate dianion. A NICS(0)(πzz) examination of their aromaticity. (2012) (12)
Fullerene anions of different sizes and shapes: a 13C NMR and density-functional study. (2003) (12)
1,2‐Dilithioethylene Isomers and Their Mechanisms of Interconversion: an Ab Initio Study (1986) (12)
Mechanism of cyclopropane-cyclopropane rearrangements in marine sterol biosynthesis: ab initio calculations on protonated ethylcyclopropane (1995) (12)
Theoretical prediction of the structure and nonrigidity of octahydroheptaborate(1-). Application of the ab initio/IGLO/NMR method (1993) (12)
Hydrogen bonding in -aryl ethanols (1959) (12)
Solvolytic reactivity of 4-nortricyclyl triflate. A carbonium ion analog of a face-protonated cyclopropane (1970) (12)
Addition–Elimination versus Direct Substitution Mechanisms for Arene Chlorination (2014) (12)
Hydrogenolysis of unstrained C-C single bonds. dealkylation of cage hydrocarbons. (1979) (12)
Six-vertex nido-carborane structures with unusual CHB bridges or endo-CH hydrogens (1998) (12)
Pseudorotational isomers of Wittig intermediates. Structures and relative energies (1980) (12)
Structure of a “Y‐Conjugated” Dilithium Salt of an α,α′‐Keto Dianion: 1,3‐Dilithiodibenzyl Ketone‐(Me2NCH2CH2NMe2)2 (1984) (11)
Ab Initio MO Study of Diverse Si3H3+Isomers (1999) (11)
The Structures of [X2YNYX2]+ Cations (X F, Cl; Y S, Se). A Comparison of X-ray and ab Initio Studies[1] (1995) (11)
Competition among multihapto bonding, solvation, and aggregation. The η1/η2 infinite-chain X-ray structure of indenylsodium · N,N,N′,N′-tetramethyl-1,2-diaminoethane (1988) (11)
Mechanism of hydroboration in ether solvents. A model ab initio study (1983) (11)
Reactions of methane with unsaturated hydrocarbons in the presence of nickel catalysts (1984) (11)
Degenerate and potentially degenerate cations. IV. Degeneracy in the bicyclononatrienyl-barbaralyl cation rearrangement (1970) (11)
Proposal for the mechanism of inversion of alkyl-lithiums (1978) (11)
Trishomoaromatic Dianions of 1,3,5‐Triboracyclohexanes (2000) (11)
Structure and Nonrigidity of B9H92- and B9H10-. Comparisons of BnHn2- and BnHn+1- Systems (1998) (11)
New chelating silylamido ligands: syntheses and X-ray crystal structures of lithium and magnesium derivatives of [t-Bu–HN–SiMe2–o-C6H4–X] (X=OMe, NMe2, CH2NMe2, CF3) (1998) (11)
An ab initio/IGLO/NMR study of the nido-carborane C2B6H10 (1992) (11)
Application of the orbital deletion procedure (ODP) to planar carbocations (1998) (11)
A Five‐Atom Molecule which Enantiomerizes in a Single Step via Chiral Transition States (1997) (11)
Study on the optical and magnetic properties of C48N12 azafullerene isomers (2004) (11)
Valence Isomerizations of Hydrocarbons Containing Three‐Membered Rings (1967) (11)
STRUCTURE AND STABILITY OF THE HYPERVALENT NA2CN MOLECULE : AN EXPERIMENTAL AND AB INITIO STUDY (1996) (11)
On the stability of trimethylenemethane dications (1984) (10)
Gas‐Phase Reaction of Tetraborane(10) with Allene: The Fluxional arachno‐1‐Carbapentaborane(10) Isomeric System and Derivatives 1,2‐ and 1,3‐Me2‐1‐CB4H8; Analogies in 1‐CB4H10, MeB5H10, and B5H (1997) (10)
Notizen: Das Tribenzylidenmethan‐Dianion (1983) (10)
The Metallation-Elimination Reaction, II. Monocyclic Anions and Polyanions (1983) (10)
Noradamatane by aluminum halide catalyzed rearrangement (1967) (10)
Structures and energies of isomeric carbodications (C5H42+ and C6H42+) (1988) (10)
The Structure of an Allenylsodium Derivative—Competition between Carbanion Resonance Delocalization and Gegenion Charge Localization (1986) (10)
A trimetallic fulvalene-bridged dizirconocene-gallium complex. (2007) (10)
Hydridogallium Bis(tetrahydroborate) in the Gas Phase: Vibrational Properties and Structure Determined by Electron Diffraction and ab Initio and Density Functional Theory Computations (1995) (10)
Gas-phase reactions of nido-1-methylpentaborane with propyne and 2-pentyne. Formation of B-alkyl nido and closo carbaboranes (2000) (10)
The structures of half-opened cyclopropyl cations. Theoretical confirmation of experimental postulates (1988) (10)
Das 2‐Silanorbornylkation – ein intramolekular π‐stabilisiertes Silylkation (1997) (10)
Vibrational spectra of C4H 7+ isomers in low‐temprature antimony pentafluoride matrices (1993) (10)
STEPWISE ELABORATION OF DIAMONDOID HYDROCARBONS. SYNTHESIS OF DIAMANTANE FROM ADAMANTANE (1977) (10)
Structures of the 12-Vertex Oxa- and Thia-nido-dodecaborates and B(13)H(13)(2)(-): A Theoretical DFT/GIAO/NMR Investigation. (1997) (10)
Nature of doubly charged C3H42+ ions: structural and energetic relationships (1990) (10)
2,3,4-Tricarba-nido-hexaboranes(7) with a Bridging B-Ethyl-B Moiety (1998) (10)
The 1,2-hydride shift barrier in the phenyl cation. An ab initio study (1983) (10)
Molecular structure of gaseous 1,7-dichloro-1,7-dicarba-closo-dodecaborane(12), 1,7-Cl2-1,7-C2B10H10, as studied by electron diffraction and ab lnitio calculations (1994) (10)
Remote inductive effects on secondary and tertiary 2-norbornyl solvolysis rates (1981) (10)
Solvent assistance in the solvolysis of secondary substrates. IV. Solvolytic behavior of the di-tert-butylcarbionyl system (1970) (10)
Three-center transition structures for alkene hydroboration and alkylborane rearrangement (1991) (10)
Halogenated adamantanes: intermolecular interactions in the solid state. X-ray structures of difluorodiiodo-, trifluoroiodo- and tetraiodoadamantane (1989) (10)
Verification of stereospecific dyotropic racemisation of enantiopure D and L-1,2-dibromo-1,2-diphenylethane in non-polar media. (2012) (10)
Degenerate and potentially degenerate cations. II. The tetracyclo[4.3.0.02,4.03,7]non-8-en-5-yl cation. A curious case of nonrearrangement in a C9H9+ system (1968) (10)
Adamantane Rearrangements. The Isomerization of Dihydrocedrene to 1-Ethyl-3,5,7-trimethyladamantane (1966) (10)
Thermodynamic stability and optimized structures of hypervalent molecules M2CN (M = Li, Na, K) (1997) (10)
Evaluation of the extra stability of the bridged 2-norbornyl cation (1981) (9)
DOES SINGLET 1,1-DILITHIOETHENE REALLY PREFER A PERPENDICULAR STRUCTURE ? (1995) (9)
Exotic Structures of Si2B2H4 (1997) (9)
Rotational barriers in 1-propyl cations (1970) (9)
CARBENIUM‐CARBONIUM STRUCTURES, H2C+‐CH4+, FOR THE ETHANE DICATION (1982) (9)
Trisilaallyl anion structures. Is conjugation effective (1992) (9)
Catalytic Hydrogenolysis III.1 Direct Transformation of Cyano into Methyl Groups (1980) (9)
Dichloromethyldiamantanes, homodiamantanones, and homodiamantane (1973) (9)
Theoretical structure of the heptahydrodiborate(1-) (B2H7-) anion (1983) (9)
4,6-Dicarba-8-thia- arachno -nonaborane(10) Revisited. Theoretical Refinement of Its Structure (1999) (9)
Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: Cl2On/Cl2O-n (n = 1-4) (2003) (9)
Planar Tetracoordinated Silicon and Phosphorus Geometries in Poiynitrogen-substituted [5.5.5.5]Fenestrenes (1992) (9)
Can AlH5 exist (1995) (9)
The doubly bridged structure of 1,4-dilithio-cis-2-butene. A theoretical demonstration of the importance of counter-ion effects and of lithium multicenter bonding (1985) (9)
Structures of arachno- and hypho-B(10) Clusters and Stability of Their Possible Lewis Base Adducts ([B(10)H(12)](2-), [B(10)H(12).L](2)(-), [B(10)H(12).2L](2)(-), [B(10)H(13)](-), [B(10)H(13).L](-), [B(10)H(12).2L]). An ab Initio/IGLO/NMR Investigation. (1998) (9)
The eight-membered ring structure of an α-lithio-2,6-dimethylpyridine–tetramethylenediamine (TMEDA) dimer (1985) (9)
C2Li6 structural isomers (1980) (9)
Carbon-beryllium binding in CH2Be (1977) (9)
IR spectroscopy of α- and β-protonated pyrrole via argon complex photodissociation. (2012) (9)
Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene (1996) (9)
Lanthanides and Actinides (2002) (9)
The structures of lithium and magnesium derivatives of acetic acid ‘dianions’ (1985) (9)
Insertion of C50 into single‐walled carbon nanotubes: Selectivity in interwall spacing and C50 isomers (2008) (9)
Isomeric structures of the carbenoid, CHF2Li (1979) (9)
Structure, Infrared Spectrum, and Dissociation Energy of SiH7+ (1994) (9)
Mechanistic Elucidation of the 2‐Norbornyl to 1,3‐Dimethylcyclopentenyl Cation Isomerization (2014) (9)
Aryl Norbornane Derivatives. I. Preparation of Compounds1,2 (1961) (9)
[18]Annulene put into a new perspective. (2016) (9)
1,2‐Diboretanides: Homoaromatic 2π‐Electron Compounds with High Inversion Barriers (1996) (8)
Gas-phase protonation of spiropentane. A novel entry into the C5H9+ potential energy surface (1993) (8)
Stable carbocations. 205. The bridgehead bicyclo[3.3.3]undecyl (manxyl) mono- and dications (1977) (8)
Effects of fluorine on the structures and energetics of the propynyl and propargyl radicals and their anions. (2005) (8)
The Crystal and Molecular Structure of an Octacycloheneicosane Inert Towards Lewis Acid Isomerization (1979) (8)
The molecular and electronic structure of dipiperidinosquaraine (1985) (8)
The diazidoiodine(1+) cation: preparation, identification by Raman spectroscopy, and ab initio quantum mechanical studies (1993) (8)
The relationship between the energies of carbanions, R–, and their lithiated counterparts, RLi. An ab initio study (1981) (8)
Characteristic frequencies of hydrogen-bridged carbocations. IR spectra and ab initio calculations of the nonclassical structures of the cyclooctyl cation (1991) (8)
Can four-center two-electron bonding alone provide stability of a molecule? (1993) (8)
A one-step conversion of basketane to twistane. Catalytic hydrogenolysis of cyclobutane rings in strained polycyclic hydrocarbons (1974) (8)
Inductive effects in neighboring-group participation. Destabilization of carbocations by CC double bonds in solvolyses of 2,2,5,5-tetramethylcyclopent-3-en-1-yl tosylates (1988) (8)
(CH2LiF)2: the effect of dimerization on the structure and dissociation energy of carbenoids (1982) (8)
Aromaticity Indices from Magnetic Shieldings (2004) (8)
Stabilization of methyl cations by second row substituents (1979) (8)
Structures of α-lithiomethanol and α-lithiomethylamine; and an ab initio study (1981) (8)
Preparation of 1-fluoro-2,4,6-trihalogeno-s-triazinium hexafluoroarsenates : structure of [C3N3Cl3F][AsF6] as deduced by experimental and ab inition methods (1993) (8)
M(CN)(2) Species (M = Be, Mg, Ca, Sr, Ba): Cyanides, Nitriles, or Neither? (1996) (8)
Bicyclo[1.1.0]butadiene (trialene): An experimentally viable molecule? (1981) (8)
The nature of the counterion in butyllithium/potassium t-alkoxide reaction mixtures: An ESR study (1984) (8)
Quantitative Study of the Interconversion of Hydrindane Isomers by Aluminum Bromide (1963) (8)
36(1,2,3,4,5,6)CYCLOPHANE: A MOLECULAR PINWHEEL AND ITS CORRELATED INVERSION : NMR AND ENERGETIC CONSIDERATIONS (1998) (8)
Syntheses in the noradamantane series (1973) (8)
On the BO Bond Length in Oxadiboriranes (1993) (8)
Chemistry of 4-protoadamantyl derivatives (1970) (8)
The structures of the hypho-compounds B5H and B6H14: Application of the combined ab initio/IGLO/NMR method† (1991) (7)
Polymenthylenebiphenyl polyanions by metallation—elimination (1982) (7)
Synthese des Pentacyclo‐[7.3.1.14,12.02,7.06,11]tetradecans (1965) (7)
MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF MOLECULES. 39. HIGHLY Y UNUSUAL STRUCTURES OF ELECTRON‐DEFICIENT CARBON COMPOUNDS. REVERSAL OF VAN′T HOFF STEREOCHEMISTRY IN BBC RING SYSTEMS (1979) (7)
Stabilization of the alleged ‘bishomoromatic’ bicyclo[3.2.1]octa-2,6-dienyl anion by counterion interactions and by hyperconjugation (1986) (7)
An Experimental and Theoretical Study of the Degenerate Carbon Skeleton Isomerization of the Cyclopentyl Cation in the Gas Phase (1980) (7)
Why are perfluorocyclobutadiene and some other (CF)(n)(q) rings non-planar? (2010) (7)
Selective functionalization of unactivated methine positions. 4-Acetyldiamantane (1974) (7)
The Contrasting Strain Energies of Small Ring Carbon and Silicon Rings. The Relationship with free Radical Energies (1986) (7)
On the Combustion of 1,6-Dicarba-closo-hexaborane (1994) (7)
NONCLASSICAL 1,2-DIBORETANES AND 1,2-DIBOROLANES (1994) (7)
The electron affinity of LiBO2 and the structure of its negative ion, LiBO−2 (1990) (7)
Ab initio Study of the Hypercloso Boron Hydrides BnHn and BnH-n. Exceptional Stability of Neutral B13H13. (2000) (7)
Abinitio prediction of the structure, harmonic vibrational frequencies, and dissociation energy of the H2–GeH+3–H2 cluster ion (1995) (7)
Charge localization by the gegenion: the electronic structure and energies of the alkali metal acetaldehyde enolates (1993) (7)
Theoretical Study of Cyclic Si5H5+ Structural Isomers. Are There Any Analogies with the Corresponding Carbon Species? (1995) (7)
Syntheses of (D3)-trishomocubane (pentacyclo[6,3,0,02,6,03,10,05,9]undecane) by rearrangement (1974) (7)
Reductions of 1,3,5-Triboracyclohexanes and Related 1,3,5-Triboraalkanes with Alkali Metals to Trishomoaromatic Aggregates — Tetrameric Lithium and Sodium, and Polymeric Sodium and Potassium Trishomoaromatic Cyclotriborate Compounds (2001) (7)
Molecular Structure of 1-(Difluoroboryl)pentaborane(9), 1-(F2B)B5H8, in the Gas Phase As Determined by Electron Diffraction and Supported by Ab Initio and IGLO Calculations (1994) (7)
Structures and energies of isomeric C3H62+ dications (1989) (7)
X-Ray crystal structure of [{o-C6H4(CHPh)2}{Li(tmeda)}2](tmedaMe2NCH2CH2NMe2). Unsymmetrical lithium bridging and (E,E)-conformation of the phenyl groups (1984) (7)
‘CH3O+’ and CH2O+H: High barriers to isomerization (1978) (7)
Considered carbocations. 265. Reinvestigation of the bicyclo[2.2.2]octane-1,4-diyl dication (1985) (6)
The synthesis of 2,4-dehydrohomoadamantane (1970) (6)
Hydrogenolysis of cyclopropane derivatives. Application to the synthesis of an axial t-butylcyclohexane, 2-t-butyladamantane (1968) (6)
Theoretical study of the isomerism of stepwise-hydrogenated aluminum clusters Al13H-2n (n = 0-6) with the centered icosahedral Al13 framework (2005) (6)
Are there anomeric effects involving selenium (1990) (6)
Towards planar tetracoordinate carbon in the puckered ladder structure of dilithiated 1-di-tert-butylhydroxymethyl-3,3-dimethylcyclopropene (1995) (6)
The Structure and Stability Trends of Fluoro(methyl)plumbanes (1992) (6)
Transformation of 3,4-Bis(isopropylidene)-2,5-dichloro-1,2,5-thiadiborolane into nido-2,4,5-Thiadicarbahexaborane(5) Derivatives – Formation and Computational Elucidation of a Thiadicarbanonaborane(8) with a ni-9 Configuration (1998) (6)
High exo:endo rate ratios in the solvolysis of the 2-methyl- and 2-phenyl-exo-5,6-trimethylene-2-norbornyl p-nitrobenzoates. Evidence for the unimportance of .sigma. participation in the high exo:endo rate ratios in tertiary norbornyl derivatives (1969) (6)
Thermal instability of 1- and 2-norbornyl and of 1-bicyclo[2.2.2]octyl radicals in a mass spectrometer (1967) (6)
The Isomers of the Acetylene Derivatives C2Li4: Transferable Structural Units in Hyperlithiated Compounds (1992) (6)
Adamantane rearrangement mechanisms. 1,2-trimethylenenorbornanes☆ (1981) (6)
CYCLIC SILYLHYDRAZINES AND THEIR BORANE ADDUCTS (1995) (6)
The aromatic diboracyclopropenyl (diboriranyl) anion; CB2H3−: An ab initio study (1995) (6)
Chemical Origin of Life: How do Five HCN Molecules Combine to form Adenine under Prebiotic and Interstellar Conditions (2010) (6)
ORGANOMETALLIC CHEMISTRY. 16. CARBON-13 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPIC STRUCTURAL INVESTIGATION OF PROTONATED CYCLOOCTATETRAENEIRON TRICARBONYL IN SUPERACID SOLUTION (1977) (6)
The mechanism of pyrolysis of polycycloalkyl sulfonates : The homo-retroene reaction in the noradamantane, adamantane and diamantane series (1977) (6)
The stereochemical course of the hydrogenolysis of cyclopropane rings (1968) (6)
Symmetrical double bridging in dilithiated propene,CH2CHCHLi2 (1982) (6)
Experimental and theoretical studies on the charge stripping from CH3X+ and CH2XH+˙ ions (X = F, Cl, Br, I, OH, SH, or NH2) (1984) (6)
Hexacyclo[10,3,1,02,10,,03,7,06,15,09,14]hexadecane; an ethanocongressane (1970) (6)
Heteroatom‐Substituted Bicyclo[1.1.1]pentanes with Two Boron Atoms as Electron‐Deficient Centers (1995) (5)
Aza[10]annulene: Next Higher Aromatic Analogue of Pyridine. (1999) (5)
COMPUTATIONAL ANALYSES OF PROTOTYPE CARBENE STRUCTURES AND REACTIONS (1997) (5)
The thermodynamic stabilities of tricyclic tetraene C12H12 hydrocarbons (1999) (5)
Existence of two distinct linear LiCNLi "electronomers". Transition state for intramolecular electron transfer (1991) (5)
The crystal structure of the reaction product of n-butyllithium with 7,8-benzoquinoline (1988) (5)
Model mndo calculations for rotamers of α-acylnitroxides and of N-nitrosonitroxides (1987) (5)
A Stable Neutral Silaaromatic Compound, 2-(2,4,6-Tris(bis( trimethylsilyl)methyl)phenyl)-2-silanaphthalene. (1997) (5)
The Design of "Neutral" Carbanions with Intramolecular Charge Compensation. (2016) (5)
The most stable SiH3Li structure is inverted (1986) (5)
Recent Developments in the Chemistry of Adamantane and Diamondoid Molecules (1969) (5)
Theory and Concepts in Main‐Group Cluster Chemistry (2005) (5)
The methylenecycloheptatrienyl dianion (1977) (5)
Dramatic acceleration of alkylation reactions with organolithium compounds by potassium tert-butoxide (1994) (5)
2-Norbornyl ion-pair leakage in electrophilic addition of HCl to nortricyclene and norbornene. (2009) (5)
EFFECTS OF ELECTRON CORRELATION ON THE ENERGIES OF 2-NORBORNYL CATION STRUCTURES. EVALUATION OF THE NONCLASSICAL STABILIZATION ENERGY (1983) (5)
Silicenium Ions: Quantum Chemical Computations (1999) (5)
Azadiboridine and Diazaboridine: Aromatic and Antiaromatic Three-Membered- Ring Prototypes. (1986) (5)
Molecular oxygen dianions trapped in lithium cluster cages. (2006) (5)
The 1-bicyclo[1.1.1]pentyl cation as a CH+ · trimethylenemethane complex (1978) (5)
Synthesis of bis(cyclopropylmethoxy)methanes. By-products in the Simmons-Smith reaction with allyl alcohols (1969) (5)
Equilibration of biadamantane isomers (1973) (5)
Bonding, Structures and Energies in Organolithium Compounds (1998) (5)
STABLE CARBOCATIONS. 205. THE BRIDGEHEAD BICYCLO(3.3.3)UNDECYL (MANXYL) MONO‐ ‐ AND DICATIONS (1977) (5)
Relative stabilities of pyrylium anhydrobases (α/γ-methylenepyrans) and their N-methylpyridinium congeners (1992) (5)
The ab initio Calculation of the Structure of 1,3‐Dilithioacetone (1984) (5)
Enhanced axial–equatorial enthalpy differences in the methyl adamantanes (1972) (4)
Proton-catalysed isomerization of cumulenic amines (1983) (4)
A comment on the mechanism of enantiotopomerization of tetrahedral boron chelates; model MNDO calculations (1982) (4)
Fragmentation and ring closure in the diamantane system. Protodiamantanf (1973) (4)
COMPUTER ASSISTED GRAPH THEORETICAL ANALYSIS OF COMPLEX MECHANISTIC PROBLEMS IN POLYCYCLIC HYDROCARBONS, THE MECHANISM OF DIAMANTANE FORMATION FROM VARIOUS PENTACYCLOTETRADECANES (1975) (4)
The influence of carbanion orbital orientation and charge distribution on the structures of polylithium compounds (1984) (4)
Can the H2+4 dication exist? (1993) (4)
The stereochemistry of the dibenzylidene-ethylene dianion (1983) (4)
Erzeugung des Allyl‐Kations in supersaurer Tieftemperatur‐Matrix (1994) (4)
Degenerate Li-H exchange in first-row hydrides: a charge density analysis (1992) (4)
An experimental and theoretical study of the dimetallation of vinylacetylene (2010) (4)
Electrostatic Acceleration of the 1,5‐H Shifts in Cyclopentadiene and in Penta‐1,3‐diene by Li+ Complexation: Aromaticity of the Transition Structures (1994) (4)
ErrataStructures, bonding and energies of N6 isomers: Chem. Phys. Letters 198 (1992) 547 (1993) (4)
Novel Carbon Nanotube Peapods Encapsulating Au 32 Golden Fullerene (2006) (4)
The Large closo-Borane Dianions, BnHn2- (n = 13—17) Are Aromatic, Why Are They Unknown? (1999) (4)
Y-Conjugated dianions: a comparison between the 1,1-dibenzylethylene and diphenylacetone-derived dianions (1984) (4)
Polyhedral Fluorocarbon (CF)n―Structures and Energies (2009) (4)
Methylsilylhydroxylamines: preparative, spectroscopic and ab initio studies (1995) (4)
Molecular structure of 1-(dichloroboryl)pentaborane(9), in the gas phase as determined by electron diffraction and supported by theoretical calculations (1995) (4)
Gas-phase reactions on platinum. Mechanism of the 1,2-bond shift rearrangement of alkanes (1977) (4)
Unusual structures of dilithiosilanes and disodiosilanes. Ionicity of the silicon-alkali-metal bond (1989) (4)
A REMARKABLY LARGE SOLVOLYTIC RATE ENHANCEMENT DUE TO RELIEF OF GROUND STATE LEAVING GROUP STRAIN (1974) (4)
Ab initio Prediction of the Structures and Stabilities of the Hyperaluminum Molecules: Al3O and Square-Planar Al4O. (1992) (4)
Structures and Stabilities of α-Hetero-Substituted Organolithium and Organosodium Compounds. Energetic Unimportance of Second-Row d-Orbital Effects. (1985) (4)
SOLVOLYSIS OF VINYL TRIFLATES, EFFECT OF ALKYL SUBSTITUENTS, SOLVENTS, AND ADDED NUCLEOPHILES (1974) (4)
Antiaromaticity: Evidence from magnetic criteria (2008) (4)
Stable carbocations. Part 235. Solvolytic and stable ion studies of 1,1'-diadamantylmethyl cations (1982) (4)
Structure and stability of diprotonated methane, CH62+1 (1983) (4)
The dehydration products from 2-methyl-2-adamantol (1975) (4)
RING ENLARGEMENTS BY THALLIUM(III) OXIDATION OF DOUBLE BONDS, APPLICATIONS TO ADAMANTANE SYSTEMS (1974) (4)
The Effect of Leaving Group Orientation on Solvolytic Cope Rearrangements. A Study of exo-Tricyclo[4.4.1.12,5]dodeca-3,7,9-trien-11-yl Tosylates and Derivatives (1978) (4)
The flexibility and conformation of polycycloalkanes with two-carbon bridges (1972) (3)
High electron affinities of bicyclo[n, n, 0]perfluoroalkanes (2006) (3)
Preparation of ring‐labelled adamantane derivatives. I. 2‐adamantanecarboxylic acid‐2‐14C and 2‐methyladamantane‐2‐14C (1970) (3)
Protoadamantene as a synthetic precursor to 2,4-diaxial adamantane derivatives (1971) (3)
Are the C4v complexes of cyclobutadiene with CO, NO+, and CS minima? (1993) (3)
Aromaticity and Chemical Reactivity (2011) (3)
Calculated Properties and Ring-Chain Rearrangements of Triphosphirane (P3H3) (2000) (3)
Crossed beams reaction of atomic carbon, C(Â³P{sub j}), with dâ-benzene, CâDâ(XÂ¹A{sub 1g}): Observation of the per-deutero-1,2-didehydro- cycloheptatrienyl radical, CâDâ(XÂ²Bâ) (1999) (3)
7 Li–13C n.m.r. coupling constants and the nature of the carbon–lithium bond: INDO MO calculations (1980) (3)
MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 20, C3H7(+) CATIONS WITH A POLARIZED BASIS SET (1974) (3)
Ring size effects on 1,2-shifts in carbocations (1979) (3)
Downfield proton chemical shifts are not reliable aromaticity indicators. (2005) (3)
Solvolysis of crowded 2-adamantyl derivatives: comparison with the 2-norbornyl system (1973) (3)
Solvolysis of -butyl substituted cyclobutyl tosylates (1969) (3)
Solvolytic reactivity of bridgehead substituted tricyclo[4.4.0.03,8]decanes (twistanes) (1970) (3)
Annelated Semibullvalenes: A Theoretical Study of How They “Cope” with Strain (1997) (3)
Radical anion reactions in n-butyl-lithium–potassium t-pentyl oxide mixtures (1983) (3)
Stability and Three-Dimensional Aromaticity of closo-Monocarbaborane Anions, CB(n)()(-)(1)H(n)(-), and closo-Dicarboranes, C(2)B(n)()(-)(2)H(n)(). (1998) (3)
Carbene Rearrangements Unsurpassed: Details of the C7H6 Potential Energy Surface Revealed. (1997) (3)
Kinetic and Thermodynamic Studies of the Reactivity of (Trimethylsilyl)diazomethane with HMo(CO)3(C5R5) (R = H, Me). Estimation of the Mo−N2CH2SiMe3 Bond Strength and Experimental Determination of the Enthalpy of Formation of (Trimethylsilyl)diazomethane (2008) (3)
Nonamethylcyclopentyl cation rearrangement mysteries solved. (2013) (3)
Sigma-aromaticity and sigma-antiaromaticity in saturated inorganic rings. (2005) (3)
Ring Currents as Probes of the Aromaticity of Inorganic Monocycles: P-5, As-5, S2N2, S3N-2, S4N+3, S4N2+4, S5N+5, S2+4 and Se2+4 (2004) (3)
Alternative mechanisms for cyanide anion exchange with acetonitrile (1981) (3)
β-Substituted cyclopropyl radicals (1983) (3)
Trisilaallyl cation and related Si3H5+ structures. Departures from the corresponding carbon species (1996) (3)
Exceptionally high barriers to 1,2-hydride shifts in the 1-adamantyl cation (1971) (3)
Diamantane: Pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (2003) (2)
Application of semi-empirical and ab initio quantum mechanical calculations (1988) (2)
Is a C=C Quadruple Bond Possible? (1994) (2)
Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel (2009) (2)
Additions and Corrections - Structures and Stabilities of α-Hetero-Substituted Organolithium and Organosodium Compounds. Energetic Unimportance of Second Row d-Orbital Effects (1985) (2)
Ring opening of a bicyclo[3.3.0]octadienediyl dianion (1984) (2)
Mechanisms of Aromatic Lithiation: Influence of Aggregation and Directing Groups. (1994) (2)
AROMATICITY IN THREE DIMENSIONS. 4. INFLUENCE OF ORBITAL COMPATIBILITY ON THE E GEOMETRY AND STABILITY OF CAPPED ANNULENE RINGS WITH SIX INTERSTITIAL ELECTRONS (1982) (2)
THERMODYNAMIC STABILITY OF CARBONYL ANIONS, R-C(-)=O. A MOLECULAR ORBITAL EXAMINATION (1981) (2)
Transition Structures for Additions of LiH and MeLi to Ethylene and Acetylene (1985) (2)
ON THE MECHANISM OF ADAMANTANE REARRANGEMENTS (1973) (2)
The Nature of Organosilicon Cations and Their Interactions (2008) (2)
Alkyl cation-dihydrogen complexes; Silonium and germonium cations (1996) (2)
AB initio studies of amoniphenyl cations (1975) (2)
Relative ineffectiveness of longicyclic three-ribbon interactions in dications. Rearrangement products of benzobarrelene dications: an MNDO and experimental study (1988) (2)
Exotic Structures of Si 2 B 2 H 4 (1997) (2)
Additions and Corrections - Methyl-Substituted Allyl Cations. A Comparison of Experimental Stability, Rotational Barrier, and Solvolysis Data with ab Initio Calculations (1980) (2)
Four-Center Two-Electron Bonding in a Tetrahedral Topology. Experimental Realization of Three-Dimensional Homoaromaticity in the 1,3-Dehydro-5,7-adamantanediyl Dication. (1987) (2)
Heptacyclo[8.6.0.02,8.03,13.04,11.05,9.012,16]hexadecane a bisethano-bisnordiamantane by rearrangement (1976) (2)
Orbital deletion procedure and its applications (1999) (2)
The twenty eight electron tetraatomic molecules: N{sub 4}, CN{sub 2}O, BFN{sub 2}, C{sub 2}O{sub 2}, B{sub 2}F{sub 2}, CBFO, C{sub 2}FN, and BNO{sub 2}. Challenges for computational and experimental chemistry (1996) (2)
Physical Organic Chemistry. (1956) (2)
3-Ethynylcyclopropene: a highly suspicious crystal structure (1999) (2)
THE DEHYDRATION PRODUCT OF exo-TRIMETHYLENE-2-exo-NORBORNANOL1 (1956) (2)
Ab initio calculations of linear and cyclic forms of molecules and ions of MY2 dichalcogenides with 16 valence electrons (2002) (2)
On the nature of the “cycloheptatrienyl trianion”: The decisive importance of counterion stabilization in polymetallated “carbanion” systems (1985) (2)
STABLE CARBOCATIONS PART 162, 1,4-BICYCLO(2,2,2)OCTYL DICATION, A NOVEL PSEUDOAROMATIC SYSTEM (1973) (2)
Carbenes: A Testing Ground for Electronic Structure Methods (2002) (2)
Dioxetenes and Diazetines: Nonaromatic 6π-Systems in Four-Membered Rings. (1988) (2)
The Systematic Prediction of the Most Stable Neutral Hydrocarbon Isomer (2007) (2)
Elementary reactions of the phenyl radical , C 6 H 5 , with C 3 H 4 isomers , and of benzene , C 6 H 6 , with atomic carbon in extraterrestrial environments (2003) (2)
Structures of Carbocations (1992) (2)
Norbornyl Cation Isomers Still Fascinate (2016) (2)
The π-route to 2-substituted adamantanes (1970) (2)
Ethanonoradamantanes by rearrangement and by synthesis. Evaluation of empirical force field calculations (1976) (2)
The degenerate isomerization of adamantane (1970) (2)
The Synthesis of Pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (1965) (2)
Theoretical study of isomerism in alanes LAl12H12 with metal cations inside and outside of the icosahedral anion Al12H2-12 (2004) (2)
Regiospecific ring enlargement of 2-noradamantanone 4- or to 5-protoadamantanone. Application to the synthesis of adamantane-1-13C. (1974) (2)
A [10]Annulene Isomer May Be Aromatic, After All! [Erratum to document cited in CA122:80495] (1995) (1)
Theoretical ab initio Study of Neutral and Charged B3Hn (n = 3-9) Species. Importance of Aromaticity in Determining the Structural Preferences (1995) (1)
Preparation of ring labelled adamantane derivatives II. 2‐adamantanone‐2−14C, adamantane‐2−14C and 1‐methyladamantane‐2 or 4−14C (1971) (1)
Structure and Stability of the Li2CN Molecule. An Experimental and ab Initio Study. (1995) (1)
Distortion by hyperconjugation and by formation of a three-center-two-electron bond between three boron atoms (2000) (1)
Database Support for Computational Chemistry (1992) (1)
Structures and Energies of Ions Derived from Bicyclo(1.1.1)pentane (1992) (1)
Zwitterionic “Neutral” and “Anionic” Carbocation Analogs (2014) (1)
The Peculiar Coordination of Barium: Ab initio Study of the Molecular and Electronic Structures of the Group 2 Dihydride Dimers M2H4 (M: Mg, Ca, Sr, Ba). (1994) (1)
EFFECT OF SOLVENT ON β-ARYLALKYL SOLVOLYSIS (1978) (1)
Miscellaneous ions, theory, and structure (1976) (1)
Conformational Analysis of Carbonium Ions (1971) (1)
Definitive Characterization of the C3H+ 7 Potential Energy Surface (1989) (1)
Theoretical Study of Complexes of Closo‐Borane, Alane, and Gallane Anions with Cations of Light Metals Inside and Outside of Icosahedral Clusters [A12H122‐] (A: B, Al, and Ga). (2003) (1)
Deuterium isotope effect on the e.s.r. Spectrum of annulene radicals: a reappraisal (1980) (1)
The sesquimetallated lithium cluster resulting from the reaction of a diprotonic NH/OH acid with n-butyllithium (1993) (1)
AB INITIO STUDY OF THE ISOMERISM OF LAB2 SALT MOLECULES WITH 18 AND 20 VALENCE ELECTRONS (1998) (1)
Gas‐Phase Protonation of Spiropentane. A Novel Entry into the C5H+ 9 Potential Energy Surface (2010) (1)
Polymeric [N-Lithio-benzimidazole(DMSO)2]∞ The Crystal Structure and ab initio Calculations (1992) (1)
CNDO CALCULATIONS ON ISOMERIC (CH)5(+) CATIONS (1973) (1)
Ab Initio Mechanisms for the Addition of CH3Li, HLi, and Their Dimers to Formaldehyde. (1985) (1)
Why Does SiLi4 Assume a Nontetrahedral (C2v) Structure with Apparent Li-Li Attraction? Comparison with GeLi4, SnLi4, and CLi4 (1991) (1)
Sodium, Potassium, Rubidium, and Cesium: X‐Ray Structural Analysis of Their Organic Compounds (1988) (1)
Structure and Nonrigidity of B9H92‐ and B9H10‐. Comparison of BnHn2‐ and BnHn+1‐ Systems. (1998) (1)
MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF MOLECULES. 36. A THEORETICAL STUDY OF SEVERAL α‐SUBSTITUTED VINYL CATIONS (1978) (1)
Exo/emdo soltolysis rate ratios in constrained 2-norbornyl systems (1981) (1)
In-Plane Aromaticity and Trishomoaromaticity: A Computational Evaluation. (1987) (1)
Finite Td Symmetry Models for Diamond: From Adamantane to Superadamantane (C35H36) (1992) (1)
The ethylene dication: a theoretical study of the C2H42+ potential energy surface (1983) (1)
Rotational barriers in substituted ethyl radicals (1974) (1)
Structure-Reactivity Relationships for Aromatic Molecules: Electrostatic Potentials at Nuclei and Electrophile Affinity Indices (2013) (1)
Structures and Energies of Lithium Amide Dimers and Trimers: An ab initio Study. (1984) (1)
From the Ivy League to the Honey Pot (2015) (1)
Ab initio Study of the Geometry, Stability, and Aromaticity of the Cyclic S2N+3 Cation Isomers and Their Isoelectronic Analogues. (2009) (1)
Direct Transformations of Ketones to γ‐Unsaturated Thiols via [2,3]‐Sigmatropic Rearrangement of Allyl Sulfinyl Carbanions: A Combined Experimental and Computational Study. (2000) (1)
DIAMANTANE PART 3, PREPARATION AND SOLVOLYSIS OF DIAMANTYL BROMIDES (1975) (1)
Bond Stretch Isomerism in Bicyclo(1.1.0)tetrasilanes. Contrast Between Strained Silicon and Carbon Ring Systems. (1987) (1)
Accurate Carbocation Structures: Verification of Computed Geometries by NMR, IR, and X‐Ray Diffraction (1998) (1)
SYNTHESES OF BORIRENES AND DIBORETENES, A NEW CLASS OF 2Π-AROMATIC COMPOUNDS (1983) (1)
Ab initio calculations of the structure and stability of zinc, cadmium, and mercury borohydrides of the MBH4 and HMBH4 types (1993) (1)
Triplet states of carbenium and silylium cations (2001) (1)
NF5 — Viable or Not? (1999) (1)
Pentaaza- and Pentaphosphacyclopentadienide Anions and Their Lithium and Sodium Derivatives: Structures and Stabilities (1993) (1)
Electrophilic and Oxidative Activation of the Central C—C Bond in [3.3.n]Propellanes: A Theoretical Study. (1999) (1)
An authentic ortho-quinodimethane radical anion (1992) (1)
Structure and bonding of CH 2 Li 2 dimers (1978) (1)
Theoretical Study of Icosahedral closo-Borane, -Alane, and -Gallane Dianions (A12H122-; A: B, Al, Ga) with Endohedral Noble Gas Atoms (Ng: He, Ne, Ar, and Kr) and Their Lithium Salts (Li[Ng@A12H12]- and Li2[Ng@A12H12]). (2002) (1)
HYDROGENOLYSIS OF UNSTRAINED CARBON-CARBON SINGLE BONDS. DEALKYLATION OF CAGE HYDROCARBONS (1979) (1)
Structures and energies of C4H22+1 (1986) (1)
Additions and Corrections - Solvent Effects in Infrared Spectrascopic Studies of Hydrogen Bonding. (1964) (1)
Preparation of Butatrienylamines from Butenynylamines (1982) (1)
Structure of the 2-Butyl Cation. H-Bridged or Methyl Bridged? (1990) (1)
Protonated Hydronium Dication, H4O2+. Hydrogen ‐ Deuterium Exchange of D2H17O+ in HF : SbF5 and DH217O+ in DF : SbF5 and Theoretical Calculations. (1986) (1)
AN ADAMANTANE REARRANGEMENT. A NEW PATH (1980) (1)
GEOMETRIES AND ENERGIES OF COMPLEXES BETWEEN FORMALDEHYDE AND FIRST-AND SECOND-ROW CATIONS. A THEORETICAL STUDY (1985) (1)
Ab initio Calculations of X@A12H2-12 closo Alane and Gallane Anions with X Atoms of Inert Gases or Halogens Inside the Icosahedral [Al12] and [Ga12] Clusters (2001) (1)
Isomerization of PO- 3×(H2O)n Clusters to H2PO- 4×(H2O)n-1: Transition States and Barrier Heights (1994) (1)
Methods of formation and major types (1970) (1)
Structures of arachno- and hypho-B10 Clusters and Stability of Their Possible Lewis Base Adducts ([B10H12]2-, [B10H12×L]2-, [B10H12×2L]2-, [B10H13]-, [B10H13×L]-, [B10H12×2L]). An ab initio/IGLO/NMR Investigation. (2010) (1)
Remarkable Structures of Dialane ( 4 ) , A 12 H 4 (2001) (1)
Theoretical Survey of Unsaturated or Multiply Bonded and Divalent Silicon Compounds. (1986) (1)
AB INITIO STUDY OF ISOMERISM IN LIAB2 SALT MOLECULES WITH 16 VALENCE ELECTRONS (1998) (1)
On the nature of the bonding in X-Be-O molecules (X=He, Ne, Ar) (1988) (1)
Tetramethylene Dications (CH2)2+ 4: Are the Norbornadiene Dication, the Pagodane Dication, and Related Systems Aromatic? (1991) (1)
Ab Initio Calculations Show How 31PNMR Chemical Shifts in PXYZ Phosphines Correlate with Substituent Electronegativity (1996) (1)
Aromaticity in Transition Structures (2014) (0)
The Thermodynamic Stabilities of Tricyclic Tetraene C12H12 Hydrocarbons. (2000) (0)
REMARKABLE STABILITIES, GEOMETRIES, AND ELECTRONIC STATES OF LITHIUM‐SUBSTITUTED CARBENIUM IONS, CLI3‐NHN+ (N = 0‐3), AND THE CORRESPONDING RADICALS (1982) (0)
Crossed beam reaction of cyano radicals with hydrocarbon molecules. I. Chemical dynamics of cyanobenzene (CâHâCN; XÂ¹Aâ) and perdeutero cyanobenzene (CâDâCN; XÂ¹Aâ) formation from reaction of CN(XÂ¹) (1999) (0)
1,1‐DILITHIOETHANES (1984) (0)
AB INITIO STUDY OF ISOMERISM IN MOLECULAR IONS LI2AB+ WITH TEN VALENCE ELECTRONS (1997) (0)
Bis(fluorenyl)barium‐Tetrakis(ammonia), the First Structurally Characterized Alkaline‐Earth‐Metal Fluorenyl Complex. Are BaX2 Structures Inherently Bent?. (1992) (0)
Structure and Stability of 1,3-Dilithiopropanes and Other αω-Dilithioalkanes. The Importance of LiH Complexes as Structural Alternatives and Reaction Intermediates (1984) (0)
X-Ray Structure Analysis of N-Lithiocarbazole Dimer: Experimental Confirmation of Theoretical Analysis of Structures of the N-Lithiopyrrole Type. (1987) (0)
INTERMEDIATES ON THE TRICYCLOUNDECANE REARRANGEMENT SURFACE (1973) (0)
Hyperstable Olefins: Further Calculational Explorations and Predictions. (1986) (0)
Molecules Containing σ- and π-Three-Center—Two-Electron Bonds (1998) (0)
Y-Conjugated Dianions: a Comparison Between the 1,1-Dibenzylethylene and Diphenylacetone-derived Dianions (MNDO-Rechnungen). (1984) (0)
Ring Opening of a Bicyclo[3.3.0]octadienediyl Dianion. (1984) (0)
SELECTIVE FUNCTIONALIZATION OF UNACTIVATED METHINE POSITIONS, 4‐ACETYLDIAMANTANE (1974) (0)
Octahedral and Tetrahedral Coinage Metal Clusters: Is Three‐Dimensional d‐Orbital Aromaticity Viable? (2006) (0)
Effectively Hypervalent Molecules. Part 3. Hypermetalation involving Sodium: ONa3, ONa4, HONa2, and HONa3 (1985) (0)
THE METALATION-ELIMINATION REACTION. III. POLYMETHYLENEBIPHENYL POLYANIONS BY Y METALATION-ELIMINATION (1983) (0)
The Aromatic Diboracyclopropenyl (Diboriranyl) Anion; CB2H- 3: An ab initio Study. (1996) (0)
Superactive Alkali Metal Hydride Metalation Reagents: LiH, NaH, and KH. (1986) (0)
NON-EMPIRICAL STUDIES OF THE STRUCTURE AND STABILITY OF THE COMPLEX FLUORIDES LI2BEF4,LI2MGF4, LI2BF+4, AND LI2AIF+4 (1990) (0)
The Electronic Structure and Stereochemistry of Simple Carbonium Ions (2007) (0)
Relative Stabilities of Pyrylium Anhydrobases (α/γ‐ Methylenepyrans) and Their N‐Methylpyridinium Congeners. (1992) (0)
Carbodications. Part 9. Structures and Energies of Isomeric C5H2+ 4 and C6H2+ 4 Dications (1988) (0)
Structures and Energies of Isomeric Cyclopentenyl Cations. Resolution of the Question of Anchimeric Assistance in Cyclopenten-4-yl Solvolysis. (1988) (0)
Quantum-chemical investigation of the structure and stability of the lithium alumohydride dimer (LiAlH4)2 (1993) (0)
Theoretical Survey of Singly Bonded Silicon Compounds. Comparison of the Structures and Bond Energies of Silyl and Methyl Derivatives (1986) (0)
1,2-DILITHIOETHANE. A MO STUDY (1981) (0)
Additions and Corrections - A Survey of C-H Groups as Proton Donors in Hydrogen Bonding. (1964) (0)
Theoretical Studies of the Structure, Aromaticity, and Magnetic Properties of o‐Benzyne. (1998) (0)
The Structure of the 7-Norbornyl Cation and Its Rearrangement into the 2-Norbornyl Cation. (1994) (0)
Crystal Structure of (2,6-Bis(dimethylamino)phenyl)lithium: The First Trimeric Organolithium Compound. (1989) (0)
Reexamination of the Structures of C2Li2 and of C4Li4. (1990) (0)
The Isomers of the Acetylene Derivatives C2Li4: Transferable Structural Units in Hyperlithiated Compounds. (1993) (0)
1,1‐Dilithioethan (2006) (0)
AB INITIO STUDY OF ISOMERISM AND REARRANGEMENTS IN LIAB SALT MOLECULES WITH 12 AND 14 VALENCE ELECTRONS (1997) (0)
Reinvestigation of the Bicyclo[2.2.2]octane-1,4-diyl Dication. (1986) (0)
The C3H+ 7 Cation (1993) (0)
Implications of Symmetry Rules for the Aromaticity of Inorganic Clusters (2005) (0)
Theoretical Prediction of the Structure and Nonrigidity of B7H‐ 8. Application of the ab initio/IGLO/NMR Method. (1993) (0)
Stable Methyleneboranes of High Lewis Acidity. (1989) (0)
SYNTH. VON 2,4-DEHYDROHOMOADAMANTAN (1970) (0)
A ONE-STEP CONVERSION OF BASKETANE TO TWISTANE, CATALYTIC HYDROGENOLYSIS OF CYCLOBUTANE RINGS IN STRAINED POLYCYCLIC HYDROCARBONS (1975) (0)
AB INITIO STUDY OF STRUCTURALLY NONRIGID SALT MOLECULES AND ION-MOLECULAR COMPLEXES OF LI+ AND NA+ WITH TETRAHEDRAL LIGANDS (1998) (0)
Hydrogen Bonding in 1,4-Substituted Butane-1,4-diols1 (1964) (0)
Is a CImage C quadruple bond possible (1993) (0)
Theoretical Studies of LiF, LiOH, and LiNH2Tetramers. (1986) (0)
REGIOSPECIFIC RING ENLARGEMENT OF 2-NORADAMANTANONE TO 4-OR TO 5-PROTOADAMANTANONE APPLICATION TO THE SYNTHESIS OF ADAMANTANE-1-(13)C (1975) (0)
Application of the Combined ab initio/IGLO/NMR-Method in the Elucidation of the Structure of B6H12. (1990) (0)
Theoretical study of polysila analogs of conjugated and aromatic hydrocarbons. (2008) (0)
Nonempirical calculations of the structure and stability of ALi/sub 2k/ lithium clusters of group-two elements (1987) (0)
4‐(1‐ADAMANTYL)HOMOADAMANT‐3‐ENE: AN EXTRAORDINARILY STABLE BRIDGEHEAD OLEFIN (1983) (0)
ADAMANTANE REARRANGEMENT MECHANISMS. 1,2-TRIMETHYLENENORBORNANES (1981) (0)
EFFECTIVELY HYPERVALENT MOLECULES. 2. LITHIUM CARBIDE (CLI5), LITHIUM CARBIDE E (CLI6), AND THE RELATED EFFECTIVELY HYPERVALENT FIRST ROW MOLECULES, CLI5-NHN AND CLI6-NHN (1983) (0)
Remarkable Structures of Dialane(4), Al2H4. (1989) (0)
The Structure of an Allenylsodium Derivative - Competition Between Carbanion Resonance Delocalization and Gegenion Charge Localization. (1987) (0)
Structures and energies of C4H22 (1986) (0)
SYNTHESIS AND RING OPENING OF 3,5-DEHYDRODIAMANTANE (1973) (0)
Reactions of Polyanions Derived from Alkylbenzenes. (1984) (0)
An appreciation (2001) (0)
CARBANIONS. 3. NUCLEAR MAGNETIC RESONANCE SPECTROSCOPIC AND THEORETICAL STUDY Y OF HOMOAROMATICITY IN CYCLOHEXADIENYL ANIONS (1978) (0)
Relative Ineffectiveness of Longicyclic Three-Ribbon Interactions in Dications. Rearrangement Products of Benzobarrelene Dications: An MNDO and Experimental Study. (1988) (0)
MO Theory of the Electronic Structure of Molecules. Part 35. β-Substituent Effects. on the Stabilities of Ethyl and Vinyl Cations. Comparison with Isoelectronic Methyl Boranes. The Relative Importance of Hyperconjugative and Inductive (1977) (0)
1,2-Diphospha-3,4-diboretanes (III) and 1,3-Diphospha-2,4,5- triborolane (V): Synthesis and Structure as well as Calculations on the Molecular Structure. Effect of Substituents on the Structure of 1, 2-Diphospha-3,4-diboretane. (1995) (0)
Phosphindolizine: A Compound with Planar Phosphorus. (1998) (0)
HETEROGENEOUS CATALYSIS. VI. DIRECT REDUCTION OF ALCOHOLS TO HYDROCARBONS (1982) (0)
Book Review: Houben-Weyl. Methoden der Organischen Chemie. Band E19c: Carbokationen, Carbokation-Radikale. Series Editors: K. H. Büchel, J. Falbe, H. Hagemann, M. Hanack, D. Klamann, R. Kreher, H. Kropf, M. Regitz and E. Schaumann. Volume Editor: M. Hanack (1992) (0)
Ab initio MO Study of Diverse Si3H3+ Isomers. (2000) (0)
Tertiary Cyclohexyl Cations (I)—(III). Definitive Evidence for the Existence of Isomeric Structures (Hyperconjomers). (2001) (0)
Empirical force-field and ab initio calculations on delocalized open chain cations (1997) (0)
Zwitterionic “Neutral” and “Anionic” Carbocation Analogues (2005) (0)
CYCLOPROPYLSOLVOLYSEN 3. MITT. CYCLOPROPYLDERIVATE UND METHYLSUBSTITUIERTE CYCLOPROPYLTOSYLATE (1972) (0)
Synthesis and Properties of 1,2,4,3‐Thiadiazaboretidines. Crystal Structure of 2,4‐Di‐tert‐butyl‐3‐phenyl‐1,2,4,3‐thiadiazaboretidine (1991) (0)
The Structures of a Tetracarba-nido-octaborane(8) and a Novel Spiro 2,3,5-Tricarba-nido-hexaborane(7) Derivative (1999) (0)
The Structure of B8H2‐ 8 in Solution. Is B8H‐ 9 also Involved? An ab initio/IGLO/NMR Study. (1992) (0)
THE CHEMISTRY OF PROTOADAMANTANE PART 5, SOLVOLYSIS OF 4-METHYL-4-PROTOADAMANTYL AND RELATED 1-METHYL-2-ADAMANTYL DERIVATIVES (1974) (0)
Structures and Relative Energies of Silabenzene Isomers. (1984) (0)
Structure and Nonrigidity of B10H‐ 11. An ab initio/IGLO/NMR Study. (1993) (0)
Lithium-stabilized methanonium ions, CLi 5-n H n + . A theoretical study (1983) (0)
AB INITIO STUDY OF ISOMERISM IN NONRIGID DIMERIC (LIAB)2 SALT MOLECULES WITH 20 VALENCE ELECTRONS (AB- = BO-, ALO-, BS-, ALS-, CN-, CP-, SIN-, SIP-) (1999) (0)
Antiaromaticity in Bare Deltahedral Silicon Clusters Satisfying Wade′s and Hirsch′s Rules: An Apparent Correlation of Antiaromaticity with High Symmetry. (2004) (0)
PLANAR TETRACOORDINATED SILICON (1979) (0)
Homodiboriranides. The Simplest Negatively Charged Homoaromatic Compounds. (1992) (0)
The Structures, Energies, Vibrational, and Rotational Frequencies, and Dissociation Energy of GeH+ 5 (1994) (0)
The aromaticity in three membered boron species (2008) (0)
Remote Inductive Effects in the Solvolysis of Secondary and Tertiary 2-Norbornyl Derivatives. Evidence for Nonclassical Stabilization of the 2-Norbornyl Cation. (1988) (0)
Cover Picture: Silicon Meets Cyclotron: Muon Spin Resonance of Organosilicon Radicals / The Pentamethylcyclopentadienylsilicon(II) Cation: Synthesis, Characterization, and Reactivity / Enantioselective Construction of Quaternary Stereogenic Carbon Atoms b (2014) (0)
Metal-Alkyl and -Aryl Compounds. Part 34. Tetrameric and Dodecameric tert-Butylethynyllithium - A Novel Aggregation Principle in Organolithium Compounds. (1987) (0)
Additions and Corrections - Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XXIV. Geometries and Energies of Small Boron Compounds. Comparisons with Carbocations. (1976) (0)
The Elusive Acepentalene - Experimental and Theoretical Evidence for Its Existence. (1996) (0)
THERMODYNAMIC REARRANGEMENTS OF LARGER POLYCYCLIC HYDROCARBONS DERIVED FROM THE 38.5 AND 41.5°C MELTING DIMERS OF CYCLOOCTATETRAENE. CRYSTAL AND MOLECULAR STRUCTURES OF 5-BROMOHEPTACYCLO(8.6.0.02,8.03,13.04,11.05,9.012,16)HEXADECANE ( (1980) (0)
AB INITIO STUDY OF ISOMERISM IN MOLECULAR LI2AB+ IONS WITH 12 AND 14 VALENCE ELECTRONS (1997) (0)
Boriranes: Structures and Thermal Ring Openings. (1993) (0)
THE METALATION-ELIMINATION REACTION. II. MONOCYCLIC ANIONS AND POLYANIONS (1983) (0)
Exotic Structures of Si2B2H4. (1997) (0)
Ab initio Study of Structure and Stability of LAB3 Hydride and Halide Complex Molecules (L: Li, Na; A: Be, Mg, B+, Al+; and B: F, Cl, H). (1998) (0)
Structure of the Allyl Anion (1985) (0)
PROTON-CATALYZED ISOMERIZATION OF CUMULENIC AMINES (1983) (0)
Very Short C‐C Single Bonds and Their Origin. The Central Bond Length in Bitetrahedryl. (1989) (0)
FATE OF 1-ADAMANTYLCARBENE. EVIDENCE FOR THE FORMATION OF AN BRIDGEHEAD OLEFIN, 3-HOMOADAMANTENE (1974) (0)
A NEW SYNTHESIS OF NORADAMANTANE (1973) (0)
HEPTACYCLO(8.6.0.02,8.03,13.04,11.05,9.012,16)HEXADECANE, A BISETHANO-BISNORDIAMANTANE BY REARRANGEMENT (1976) (0)
CHEMIE DER 4-PROTOADAMANTYLDERIVATE (1970) (0)
ISOMERIC STRUCTURES OF THE CARBENOID DIFLUOROMETHYLLITHIUM (1980) (0)
GeH5+ - Structures, Energies, Vibrational Frequencies, and Rotational Constants. (1994) (0)
Structures and Energies of Isomeric C3H2+ 6 Dications (1990) (0)
Protonated hydronium dication, HâO/sup 2 +/. Hydrogen-deuterium exchange of DâHÂ¹â·O/sup +/ in HF:SbFâ and DHâÂ¹â·O/sup +/ in DF:SbFâ and theoretical calculations (1986) (0)
A Heterocycle That Switches Between Aromatic and Antiaromatic (2007) (0)
Considered Novel Aromatic Systems. Part 10. Methylated Biphenylene Dianions: NMR Spectroscopic and Theoretical Investigation. (1989) (0)
Azadiboriridine-Borane: A Non-Classical Acid-Base Adduct. (1990) (0)
THE CHEMISTRY OF PROTOADAMANTANE PART 4, PREPARATION AND SOLVOLYSIS OF SECONDARY 4‐PROTOADAMANTYL ESTERS, THE RELATIONSHIP TO THE SOLVOLYSIS OF 2‐ADAMANTYL DERIVATIVES (1974) (0)
EXO/ENDO SOLVOLYSIS RATE RATIOS IN CONSTRAINED 2-NORBORNYL SYSTEMS (1982) (0)
Phosphorus Compounds. Part 91. Tetraphosphatricyclo(4.2.0.02,5) octadienes. New Phosphaalkyne Cyclotetramers Derived from λ3. sigma.2-Diphosphetes. (1995) (0)
The Reaction Behavior of the N‐Bases NH3, NC‐NH2 and NC‐CN Towards EF5 and EF5/HF (E: As, Sb). (2010) (0)
Pentasila(1.1.1)propellane. Predictions Concerning the Structure, Bonding, and Strain Energy (1988) (0)
Do Anomeric Effects Involving the Second-Row Substituents Cl, SH, and PH2Exist? (1986) (0)
Exact ab initio Quantum Chemical Description of the Classical 2‐ Norbornyl Cation. (1994) (0)
Solid State and Solution Structures of 9-Vertex Arachno Boron Hydride Clusters. An ab initio/IGLO/NMR Study. (1999) (0)
Novel Hexamer of tBuCP: Synthesis, Structure, and Theoretical Studies (1995) (0)
Archives, bibliographies, and data bases: How to search the ab initio Quantum Chemistry Literature (1986) (0)
The Structure of arachno-[B6H11]-, at -25°C in (CD3)2O, Is Resolved via the ab Initio/ IGLO-GIAlO/NMR Procedure. (2000) (0)
Representative Metalation and Reduction Reactions of the Superactive Metal Hydrides LiH, NaH, and KH. (1988) (0)
1,5-Dilithiated Arenes (I)-(III): Double Metal Bridging Verified by Three X-Ray Structures and MNDO Calculations. (1993) (0)
Pentacoordinate Carbon in Trigonal-Bipyramidal Symmetry. The Eight-Membered Ring X-Ray Structure of Tetrakis(benzylsodium-N,N,N′,N′-Tetramethylethylenediamine). (1986) (0)
SUPERSILYL COMPOUNDS OF PHOSPHORUS, IV. SILICON COMPOUNDS, 118. THE TRIPHOSPHIDE (TBU3SI)2P3NA : FORMATION, X-RAY AND AB INITIO STRUCTURE ANALYSES, PR OTONATION AND OXIDATION TO TRIPHOSPHANE (TBU3SI)2P3H AND HEXAPHOSPHANES (TB U3SI)4P6 (1998) (0)
Dimerization of Borirene to 1,4-Diboracyclohexadiene. Structures and Stabilities of (CH)4(BH)2Molecules. (1986) (0)
Organic Chemistry. Germanyl and Silyl Cations: Free at Last (1998) (0)
The Search for an Isolable Silyl Cation Must Continue. (1994) (0)
CATALYTIC HYDROGENOLYSIS. III. DIRECT TRANSFORMATION OF CYANO INTO METHYL GROUPS (1981) (0)
Spherical Sila‐ and Germa‐Homoaromaticity (2004) (0)
Structural and Mechanistic Organic Chemistry: A Tribute to Professor Norman L. Allinger (1996) (0)
Boron Compounds. Part 101. Decaethyl‐2,6,8,10‐tetracarba‐nido‐ decaborane(10) ‐ Preparation, Structure in the Solid State, and Stability. (1992) (0)
An Experimental and Theoretical Study of the Dimetalation of Vinylacetylene. (1988) (0)
Homoconjugation in 7‐Boranorbornene and 7‐Boranorbornadiene: Comparison with the Isoelectronic 7‐Norbornenyl and 7‐Norbornadienyl Cations (1993) (0)
DEHYDRATION PRODUCTS FROM 2-METHYL-2-ADAMANTOL (1975) (0)
Theoretical Study of Cyclic Si5H+ 5 Structural Isomers. Are There Any Analogies with the Corresponding Carbon Species? (1996) (0)
Quantum-chemical investigation of the structure and stability of Li4BeH6 and Li4MgH6 hydride complexes (1993) (0)
DISSOCIATIVE RING OPENING OF HALOGEN-SUBSTITUTED METHYLCYCLOPROPANE RADICAL CATIONS IN THE GAS PHASE (1980) (0)
Polyfunctionalization of Cage Hydrocarbons (1988) (0)
Structures, Energies, and Modes of Interconversion of C4H+ 7 Ions (1989) (0)
ELECTROCHEMICAL MONOACETAMIDATION OF SOME POLYCYCLIC HYDROCARBONS (1977) (0)
AB INITIO STUDY OF ISOMERISM IN LIAB SALT MOLECULES WITH TEN AND TWELVE VALENCE ELECTRONS (1997) (0)
Structures of “Half-Opened” Cyclopropyl Cations. Theoretical Confirmation of Experimental Postulates. (1988) (0)
The Triphosphenide (tBu3Si)2P3Na: 31P NMR Shifts and Structures (1999) (0)
Potential energy surfaces for all-trans P5H6(+) and P5Me6(+) may be less complicated than anticipated. (2008) (0)
Cover Picture: Engineering the Electronic Structure of Single‐Walled Carbon Nanotubes by Chemical Functionalization (ChemPhysChem 4/2005) (2005) (0)
Quantum-chemical study of the structure and stability of alkali metal borohydrides of the MBH4 and HMBH4 types (M=Be, Mg, Ca, Sr, Ba) (1993) (0)
N-Lithio-benzimidazo ^ DMSO ^ loc The Crystal Structure and ab initio Calculations (2013) (0)
G3 Global Minima for CH4BX Structural Isomers X = Li to Br (1983) (0)
Highlights in computational chemistry : special reprint edition of selected papers published in the journal of molecular modeling on the occassion of Professor Paul Rague Schleyer's 70th Birthday (2001) (0)
Supramolecular Co-ordination: Predesigned Metallacycles and Metallacages via Self-Assembly (2011) (0)
A Four-Membered 2π Aromatic System with Strongly Reduced 1,3- Interaction. (2010) (0)
N‐Cesiocarbazole·PMDTA and N‐Potassiocarbazole·PMDTA (PMDTA: N,N,N′,N′′,N′′‐Pentamethyldiethylenetriamine). Cation Size and Multihapto Bonding. (1989) (0)
The Anomeric Effect with Central Atoms Other Than Carbon. Part 2. Strong Interactions Between Nonbonded Substituents in Mono- and Polyfluorinated First- and Second-Row Amines, FnAHmNH2 (1989) (0)
SYNTHESES OF (D3)-TRISHOMOCUBANE (PENTACYCLO(6,3,0,0(2,6),0(3,10),0(5,9))UNDECANE) BY REARRANGEMENT (1975) (0)
Long Interbridgehead Bands in Acceptor-Substituted Bicyclobutanes (1986) (0)
Model Studies on the Electrophilic Substitution of Methane with Various Electrophiles E (E = NO2 +, F+, Cl+, Cl3 +, HBr2 +, HCO+, OH+, H2O-OH+, AND Li+) (2003) (0)
Preparation of 1‐Fluoro‐2,4,6‐trihalogeno‐s‐triazinium Hexafluoroarsenates: Structure of (C3N3Cl3F)(AsF6) as Deduced by Experimental and ab initio Methods. (1993) (0)
Rapidly Equilibrating Unsymmetrically Bridged 1,3,5,7-Tetramethyl- and Rapidly Equilibrating Trivalent 1,2,3,5,7-Pentamethyl-2-adamantyl Cations: Additivity of 13C NMR Chemical Shifts Relating the Classical vs. Nonclassical Nature of Carbocations (2003) (0)
Internal Conrotation and Disrotation in H BCH BH and Diborylmethane 1,3 (1997) (0)
Ab initio Study of Structurally Nonrigid MPX6 Salt Molecules and MSX6+ Ion—Molecular Complexes (M: Li, Na; X: F, H). (1999) (0)
DIAMANTANE PART 2, PREPARATION OF DERIVATIVES OF DIAMANTANE (1975) (0)
REGIOSELECTIVE METALATION OF AROMATIC COMPOUNDS. II. SECOND METALATION AND 1-LITHIONAPTHALENE AND 9-LITHIOANTHRACENE. (1983) (0)
DIAMANTANE PART 1, PREPARATION OF DIAMANTANE, PHYSICAL AND SPECTRAL PROPERTIES (1975) (0)
Carbodications: an emerging class of remarkable molecules (1983) (0)
HYDROGENOLYSIS OF ALKYL-SUBSTITUTED ADAMANTANES, DIAMANTANES, AND TRIAMANTANES IN THE GAS PHASE ON A NICKEL-ALUMINA CATALYST (1980) (0)
(2)DIADAMANTANE, THE FIRST MEMBER OF A NEW CLASS OF DIAMONDOID HYDROCARBONS (1973) (0)
Major types (continued) (1972) (0)
THE CHEMISTRY OF PROTOADAMANTANE PART 6, BRIDGED AND CLASSICAL POLYMETHYL 2‐ADAMANTYL CATIONS (1974) (0)
AB INITIO STUDY OF THE STABILITY AND STRUCTURAL NONRIGIDITY OF THE AL2H7- ANION AND LIAL2H7 AND AL3H7 MOLECULES (1996) (0)
On the electronic structure and stability of icosahedral r-X2Z10H12 and Z12H12 (2010) (0)
DEGENERATE CARBON TRANSPOSITION ISOMERIZATION OF THE CYCLOPENTYL CATION IN THE GAS PHASE. EXPERIMENTAL AND THEORETICAL EVIDENCE FOR THE EXISTENCE OF A PYRAMIDAL C5H9+ CATION IN THE UNIMOLECULAR ETHYLENE ELIMINATION (1981) (0)
PREPARATION OF CUMULENES BY LITHIUM ADDITION TO 1,3‐DIYNES. X‐RAY STRUCTURE OF (3,6‐DI(LITHIO‐THF)‐2,2,7,7‐TETRAMETHYL‐3,4,5‐OCTATRIENE)2, A 1,4‐DILITHIOBUTATRIENE DIMER (1985) (0)
The Ethyl, 1- and 2-Propyl, and Other Simple Alkyl “Carbanions” do not Exist. (1987) (0)
Azidoiodoiodine(1+)‐hexafluoroantimonate: The First Binary Nitrogen‐ Iodine Cation. (1993) (0)
The ab initio Energy Difference Favoring the Nonclassical Over the Classical Structure of the Bicyclo(2.1.1)hexyl Cation. Comparison of Calculated (IGLO) and Experimental 13C Chemical Shifts. (1988) (0)
New lithium organic structures and their interpretation (1984) (0)
An abnormally weak hydrogen bond in a diol with a O° dihedral angle. Breakdown of the OH....OH spectral shift-dihedral angle relationship (1972) (0)
Stability and Three‐Dimensional Aromaticity of closo‐NBn‐1Hn Azaboranes, n = 5—12. (2003) (0)
Structure and Stability Trends of Fluoro(methyl)plumbanes. (1992) (0)
EFFECTIVELY HYPERVALENT FIRST‐ROW MOLECULES. 1. OCTET RULE VIOLATIONS BY OLI3 3 AND OLI4 (1983) (0)
STRUCTURE OF A “Y-CONJUGATED” DILITHIUM SALT OF AN α,α′-KETO DIANION: 1,3-DILITHIODIBENZYL KETONE-(ME2NCH2CH2NME2)2 (1984) (0)
Bonding in Pyrazolylborane: An ab initio/IGLO/NMR Study. (1990) (0)
NMR chemical shielding surface of N-Acetyl-N-Methylalaninamide: A density functional study (1997) (0)
Experimental and Theoretical Study of the Dimetalation of Phenylacetylene and (1-Naphthyl)acetylene. (1990) (0)
The 7-Norbornadienyl Cation. Corroboration by NMR/IGLO of the Structure (I) Calculated by ab initio Methods. (1989) (0)
Are Polar Organometallic Compounds “Carbanions”? The Gegenion Effect on Structure and Energies of Alkali Metal Compounds (1994) (0)
1,2-Dilithioethene Isomers and the Mechanisms of Their Interconversion. (1986) (0)
Gas-Phase Oxidation (“Charge Stripping”) of Pagodane Radical Cations and Related Cage Hydrocarbons. - A Theoretical-Experimental Search into Tetramethylene Dications. (1988) (0)
The Nature of Doubly Charged C3H2+ 4 Ions: Structural and Energetic Relationships. (1991) (0)
Tetra‐tert‐butyltetraborane(6) B4H2tBu4: A Derivative in the Series BnHn+2. (1998) (0)
Inductive Effects in Neighboring-Group Participation. Destabilization of Carbocations by C=C Double Bonds in Solvolyses of 2,2,5,5-Tetramethylcyclopent-3-en-1-yl Tosylates. (1989) (0)
CATALYTIC HYDROGENOLYSIS. 2. DIRECT CLEAVAGE OF FUNCTIONAL GROUPS BY CATALYTIC HYDROGENOLYSIS (1980) (0)
The Nontetrahedral Structure and Fluxional Character of SiLi4. A Violation of Both van′t Hoff and Electrostatic Bonding Principles. (1988) (0)
TRIFLUOROMETHANESULFONIC ACID-CATALYZED REARRANGEMENT OF HOMOADAMANTANE (1977) (0)
Ab initio Study of the Structure and Rearrangements of Nonrigid Salt Molecules Li2BeX4 and Li2MgX4 and Ions Li2BX4+ and Li2AlX+4 (X: H and F). (2010) (0)
High degrees of functionalisation of the adamantane skeleton: X-ray structure of tetrabromodecachloroadamantane (1989) (0)
HYDROGENOLYSIS. PART V. HETEROGENEOUS DEOXYGENATION OF KETONES (1982) (0)
General aspects and methods of investigation (1968) (0)
The Structures of (X2Y‐N‐YX2)+ Cations (X: F, Cl; Y: S, Se). A Comparison of X‐Ray and ab initio Studies. (1995) (0)
The Stereochemistry of the Dibenzylidene-ethylene Dianion. (1984) (0)
ELUSIVENESS OF BISHOMOAROMATICITY IN ANIONIC SYSTEMS: THE BICYCLO(3.2.1)OCTA-3,6-DIEN-2-YL ANION (1981) (0)
The Anomeric Effect with Central Atoms Other Than Carbon. Part 1. Strong Interactions Between Nonbonded Substituents in Polyfluorinated First‐ and Second‐Row Hydrides (1988) (0)
Langmuir-Blodgett Films of a Functionalized Molecule with Cross-Sectional Mismatch Between Head and Tail (2004) (0)
MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 19, GEOMETRIES AND ENERGIES OF C3H5(+) CATIONS, ENERGY RELATIONSHIPS AMONG ALLYL, VINYL, AND CYCLOPROPYL CATIONS (1973) (0)
EXPERIMENTAL AND THEORETICAL DETECTION OF THE DEGENERATE ISOMERIZATION VIA CARBON MIGRATION IN THE CYCLOPENTYL CATION IN THE GAS PHASE (1980) (0)
Phosphine Alkylenes. Part 47. Heterosubstituent Influence on Phosphonium Ylides. (1986) (0)
MO-BERECHNUNGEN AN CARBONIUMIONEN 3. MITT. BARRIEREN IN AETHYLKATIONEN (1970) (0)
Structures and Energies of the Lithium, Sodium, and Magnesium Derivatives of the Anions CH2CN-and CH2NC-. (1986) (0)
Additions and Corrections - Effects of Boron Substituents in Borirenes, Boriranes, and Boranes. The Energies of B-X Bonds (1987) (0)
STABLE CARBOCATIONS. 210. Σ-BOND BRIDGED CARBONIUM IONS. 8. THE CHEMISTRY OF PROTOADAMANTANE. (1980) (0)
Crocker, Not Armit and Robinson, Begat the Six Aromatic Electrons (2006) (0)
Induced Magnetic Fields in Aromatic [n]‐Annulenes — Interpretation of NICS Tensor Components (2004) (0)

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