Gernot Frenking
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German chemist
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Chemistry
Gernot Frenking's Degrees
- PhD Chemistry University of Marburg
Why Is Gernot Frenking Influential?
(Suggest an Edit or Addition)According to Wikipedia, Gernot Frenking is a German chemist known for his contribution in theoretical chemistry. Education and life From 1960 to 1964, Frenking initially trained as a chemical laboratory assistant at the Bayer AG paint factory in Uerdingen. He completed his Abitur on the second educational path and studied chemistry at the RWTH Aachen from 1969 to 1973. In 1973 he received his diploma at the RWTH Aachen with Hans-Dieter Scharf with a thesis on calculations of chemical reactivity using quantum theoretical models as well as measurements and theoretical calculations on the dipole moments of some compounds.
Gernot Frenking'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
- A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu (1993) (1475)
- Theory and applications of computational chemistry : the first forty years (2005) (922)
- The nature of the bonding in transition-metal compounds. (2000) (789)
- A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg (1993) (571)
- Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals (1995) (550)
- Synthesis and Characterization of a Neutral Tricoordinate Organoboron Isoelectronic with Amines (2011) (413)
- Energy decomposition analysis (2020) (366)
- Towards a rigorously defined quantum chemical analysis of the chemical bond in donor–acceptor complexes☆ (2003) (300)
- Carbodiphosphoranes: the chemistry of divalent carbon(0). (2006) (298)
- Divalent carbon(0) chemistry, part 1: Parent compounds. (2008) (297)
- C(NHC)2: divalent carbon(0) compounds with N-heterocyclic carbene ligands-theoretical evidence for a class of molecules with promising chemical properties. (2007) (289)
- Electronic Structure of Stable Carbenes, Silylenes, and Germylenes (1996) (268)
- Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance. (2000) (262)
- N-heterocyclic carbene stabilized digermanium(0). (2009) (250)
- Comparative Theoretical Study of Lewis Acid-Base Complexes of BH3, BF3, BCl3, AlCl3, and SO2 (1994) (250)
- Orbital overlap and chemical bonding. (2006) (246)
- Divalent carbon(0) chemistry, part 2: Protonation and complexes with main group and transition metal Lewis acids. (2008) (240)
- The Significance of π Interactions in Group 11 Complexes with N-Heterocyclic Carbenes† (2004) (238)
- N-Heterocyclic Carbene, Silylene, and Germylene Complexes of MCl (M = Cu, Ag, Au). A Theoretical Study1 (1998) (231)
- Low coordinate germanium(II) and tin(II) hydride complexes: efficient catalysts for the hydroboration of carbonyl compounds. (2014) (218)
- Isolation of crystalline carbene-stabilized P(2)-radical cations and P(2)-dications. (2010) (217)
- Bonding analysis of N-heterocyclic carbene tautomers and phosphine ligands in transition-metal complexes: a theoretical study. (2007) (196)
- A stable singlet biradicaloid siladicarbene: (L:)2Si. (2013) (194)
- Structurally sophisticated octahedral metal complexes as highly selective protein kinase inhibitors. (2011) (194)
- Energy decomposition analysis (2018) (193)
- Structures and Bond Energies of the Transition Metal Hexacarbonyls M(CO)6 (M = Cr, Mo, W). A Theoretical Study (1994) (186)
- Dative bonds in main-group compounds: a case for more arrows! (2014) (184)
- Unicorns in the world of chemical bonding models (2007) (178)
- Synthesis of a stable adduct of dialane(4) (Al2H4) via hydrogenation of a magnesium(I) dimer. (2010) (177)
- The Nature of the Transition Metal–Carbonyl Bond and the Question about the Valence Orbitals of Transition Metals. A Bond Energy Decomposition Analysis of TM(CO)6q (TMq = Hf2–, Ta1–, W0, Re1+, Os2+, Ir3+) (2000) (168)
- Theoretical Analysis of the Bonding between CO and Positively Charged Atoms (1997) (167)
- Helium chemistry: theoretical predictions and experimental challenge (1987) (166)
- Divalent carbon(0) compounds (2009) (162)
- The Chemical Bond: Fundamental Aspects of Chemical Bonding (2014) (160)
- Chemical bonding in transition metal carbene complexes (2005) (159)
- Consanguineous Families of Coordinated Carbon: A ReC4Re Assembly That Is Isolable in Three Oxidation States, Including Crystallographically Characterized ReC⋮CC⋮CRe and +ReCCCCRe+ Adducts and a Radical Cation in Which Charge Is Delocalized between Rhenium Termini (1997) (158)
- Synthesis of Highly Stable 1,3-Diaryl-1H-1,2,3-triazol-5-ylidenes and their Applications in Ruthenium-Catalyzed Olefin Metathesis. (2011) (156)
- Is this a chemical bond? A theoretical study of Ng2@C60 (Ng=He, Ne, Ar, Kr, Xe). (2007) (152)
- A crystalline phosphinyl radical cation. (2010) (150)
- A digermyne with a Ge-Ge single bond that activates dihydrogen in the solid state. (2011) (149)
- First and second proton affinities of carbon bases. (2008) (147)
- Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals (2018) (144)
- Conversion of a singlet silylene to a stable biradical. (2013) (142)
- New bonding modes of carbon and heavier group 14 atoms Si-Pb. (2014) (139)
- Structural evidence for antiaromaticity in free boroles. (2008) (138)
- Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation (1988) (137)
- Y-Conjugated compounds: the equilibrium geometries and electronic structures of guanidine, guanidinium cation, urea, and 1,1-diaminoethylene (1993) (137)
- C(NHC)2: zweibindige Kohlenstoff(0)‐Verbindungen mit N‐heterocyclischen Carbenliganden – theoretische Belege für eine Molekülklasse mit vielversprechenden Eigenschaften (2007) (136)
- Chemical Bonding and Bonding Models of Main-Group Compounds. (2019) (135)
- An N-heterocyclic carbene adduct of diatomic tin, :Sn=Sn:. (2012) (135)
- Energy analysis of metal-ligand bonding in transition metal complexes with terminal group-13 diyl ligands (CO)(4)Fe-ER, Fe(EMe)(5) and Ni(EMe)(4) (E = B-Tl; R = Cp, N(SiH(3))(2), Ph, Me) reveals significant pi bonding in homoleptical molecules. (2001) (134)
- Why do the heavy-atom analogues of acetylene E2H2 (E = Si-Pb) exhibit unusual structures? (2005) (134)
- Structure and Bonding of the Transition-Metal Carbonyl Complexes M(CO)5L (M = Cr, Mo, W) and M(CO)3L (M = Ni, Pd, Pt; L = CO, SiO, CS, N2, NO+, CN-, NC-, HCCH, CCH2, CH2, CF2, H2)1 (1996) (130)
- Carbodiphosphorane: die Chemie von zweibindigem Kohlenstoff(0) (2006) (129)
- Isolation of a C5-Deprotonated Imidazolium, a Crystalline “Abnormal” N-Heterocyclic Carbene (2009) (128)
- The EDA Perspective of Chemical Bonding (2014) (128)
- The nature of the chemical bond revisited: an energy-partitioning analysis of nonpolar bonds. (2005) (124)
- Aromaticity in metallabenzenes. (2007) (123)
- Dative bonding in main group compounds (2017) (118)
- Preparation, characterization, and theoretical analysis of group 14 element(I) dimers: a case study of magnesium(I) compounds as reducing agents in inorganic synthesis. (2011) (118)
- N-heterocyclic carbenes which readily add ammonia, carbon monoxide and other small molecules, (2010) (118)
- Divalent silicon(0) compounds. (2009) (117)
- Rate-determining factors in nucleophilic aromatic substitution reactions. (2010) (116)
- Energy Partitioning Analysis of the Bonding in Ethylene and Acetylene Complexes of Group 6, 8, and 11 Metals: (CO)5TM−C2Hx and Cl4TM−C2Hx (TM = Cr, Mo, W), (CO)4TM−C2Hx (TM = Fe, Ru, Os), and TM+−C2Hx (TM = Cu, Ag, Au)†,§,⊥ (2004) (115)
- Divalent E(0) compounds (E = Si-Sn). (2009) (115)
- Structures and stabilities of group 13 adducts [(NHC)(EX3)] and [(NHC)2(E2X(n))] (E=B to In; X=H, Cl; n=4, 2, 0; NHC=N-heterocyclic carbene) and the search for hydrogen storage systems: a theoretical study. (2011) (115)
- Olefin epoxidation with inorganic peroxides. Solutions to four long-standing controversies on the mechanism of oxygen transfer. (2004) (115)
- Nature of the Metal−Ligand Bond in M(CO)5PX3 Complexes (M = Cr, Mo, W; X = H, Me, F, Cl): Synthesis, Molecular Structure, and Quantum-Chemical Calculations (2002) (114)
- The Lewis electron-pair bonding model: modern energy decomposition analysis (2019) (114)
- Carbodicarbenes and related divalent carbon(0) compounds. (2010) (113)
- Energy decomposition analysis of the chemical bond in main group and transition metal compounds. (2003) (113)
- A Crystalline Singlet Phosphinonitrene: A Nitrogen Atom–Transfer Agent (2012) (109)
- Nonclassical Metal Carbonyls: Appropriate Definitions with a Theoretical Justification. (1998) (109)
- Aromaticity of metallabenzenes and related compounds. (2015) (107)
- Borylene complexes (BH)L2 and nitrogen cation complexes (N+)L2: isoelectronic homologues of carbones CL2. (2012) (107)
- Activation of H2 by a multiply bonded amido-digermyne: evidence for the formation of a hydrido-germylene. (2013) (104)
- Exocyclic delocalization at the expense of aromaticity in 3,5-bis(pi-donor) substituted pyrazolium ions and corresponding cyclic bent allenes. (2009) (103)
- Iron bispentazole Fe(eta5-N5)2, a theoretically predicted high-energy compound: structure, bonding analysis, metal-ligand bond strength and a comparison with the isoelectronic ferrocene. (2001) (102)
- The π-Donor Ability of the Halogens in Cations and Neutral Molecules. A Theoretical Study of AX3+, AH2X+, YX3, and YH2X (A = C, Si, Ge, Sn, Pb; Y = B, Al, Ga, In, Tl; X = F, Cl, Br, I) (1997) (100)
- Donor-acceptor bonding in novel low-coordinated compounds of boron and group-14 atoms C-Sn. (2016) (98)
- Why is BCl3 a stronger Lewis acid with respect to strong bases than BF3? (2003) (98)
- Direct estimate of the strength of conjugation and hyperconjugation by the energy decomposition analysis method. (2006) (96)
- Nature of the Chemical Bond between a Transition Metal and a Group-13 Element: Structure and Bonding of Transition Metal Complexes with Terminal Group-13 Diyl Ligands ER (E = B to Tl; R = Cp, N(SiH3)2, Ph, Me) (2000) (96)
- Understanding the nature of the bonding in transition metal complexes: from Dewar's molecular orbital model to an energy partitioning analysis of the metal–ligand bond ☆ (2001) (96)
- Direct estimate of conjugation and aromaticity in cyclic compounds with the EDA method. (2007) (96)
- Electronic structure of CO—An exercise in modern chemical bonding theory (2007) (95)
- Structure and Bonding of Low‐Valent (Fischer‐Type) and High‐Valent (Schrock‐Type) Transition Metal Carbene Complexes (1998) (94)
- Structures, metal-ligand bond strength, and bonding analysis of ferrocene derivatives with group-15 heteroligands Fe(η5-E5)2 and FeCp(η5-E5) (E = N, P, As, Sb). A theoretical study (2002) (94)
- Isolation of neutral mono- and dinuclear gold complexes of cyclic (alkyl)(amino)carbenes. (2013) (94)
- Synthesis and ligand properties of a persistent, all-carbon four-membered-ring allene. (2009) (93)
- Bis(benzene)chromium Is a δ-Bonded Molecule and Ferrocene Is a π-Bonded Molecule† (2003) (92)
- Transition metal-carbon complexes. A theoretical study. (2007) (92)
- [(η5‐C5Me5)AlFe(CO)4]—Synthesis, Structure, and Bonding (1997) (91)
- Experimental charge density study of a silylone. (2014) (89)
- Mechanism of the Olefin Epoxidation Catalyzed by Molybdenum Diperoxo Complexes: Quantum-Chemical Calculations Give an Answer to a Long-Standing Question† (2000) (89)
- Structures, bond energies, heats of formation, and quantitative bonding analysis of main-group metallocenes [E(Cp)2] (E = Be-Ba, Zn, Si-Pb) and [E(Cp)] (E = Li-Cs, B-Tl). (2002) (89)
- Gas-Phase Lewis Acidity of Perfluoroaryl Derivatives of Group 13 Elements (2008) (88)
- Ab initio studies of transition-metal compounds: the nature of the chemical bond to a transition metal (1997) (88)
- Donor-acceptor stabilized silaformyl chloride. (2012) (88)
- Donor-acceptor-stabilized silicon analogue of an acid anhydride. (2011) (87)
- Ein stabiles biradikaloides Singulett‐Siladicarben: (L:)2Si (2013) (87)
- Tolman’s Electronic Parameters for Divalent Carbon(0) Compounds (2009) (87)
- N-Heterocyclic carbenes versus transition metals for stabilizing phosphinyl radicals (2011) (85)
- Carbodiphosphoranes and Related Ligands (2011) (84)
- Formation and characterization of the boron dicarbonyl complex [B(CO)2](-). (2015) (84)
- Light noble gas chemistry: structures, stabilities, and bonding of helium, neon, and argon compounds (1990) (83)
- Structure and Bonding of the Isoelectronic Hexacarbonyls [Hf(CO)6]2-, [Ta(CO)6]-, W(CO)6, [Re(CO)6]+, [Os(CO)6]2+, and [Ir(CO)6]3+: A Theoretical Study1 (1997) (81)
- Trends in Molecular Geometries and Bond Strengths of the Homoleptic d10 Metal Carbonyl Cations [M(CO)n]x+ (Mx+=Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+; n=1–6): A Theoretical Study (1999) (80)
- Transition Metal Coordinated Al(X)L2 and Ga(X)L2 Fragments (1998) (80)
- Aromatic boron wheels with more than one carbon atom in the center: C2B8, C3B9(3+), and C5B11+. (2005) (79)
- Helium bonding in singly and doubly charged first-row diatomic cations HeXn+ (X = Li-Ne; n = 1,2) (1989) (79)
- Carbodiphosphorane C(PPh3)2 as a Single and Twofold Lewis Base with Boranes: Synthesis, Crystal Structures and Theoretical Studies on [H3B{C(PPh3)2}] and [{(μ-H)H4B2}{C(PPh3)2}]+ (2009) (78)
- Beryllium chemistry the safe way: a theoretical evaluation of low oxidation state beryllium compounds. (2013) (78)
- Building a Quintuple Bond (2005) (78)
- Stabilization of heterodiatomic SiC through ligand donation: theoretical investigation of SiC(L)2 (L=NHC(Me) , CAAC(Me) , PMe3 ). (2015) (78)
- Correlation between Hammett substituent constants and directly calculated pi-conjugation strength. (2006) (77)
- Experimental and theoretical studies of carbodiphosphorane-CX2 adducts with unusual bonding situations: preparation, crystal structures, and bonding analyses of S2CC(PPh3)2, O2CC(PPh3)2, and [(CO)4MS2CC(PPh3)2] (M = Cr, Mo, W). (2005) (77)
- Twelve one-electron ligands coordinating one metal center: structure and bonding of [Mo(ZnCH3)9(ZnCp*)3]. (2008) (76)
- A singlet biradicaloid zinc compound and its nonradical counterpart. (2013) (76)
- A dimer of silaisonitrile with two-coordinate silicon atoms. (2011) (74)
- The facile reduction of carbon dioxide to carbon monoxide with an amido-digermyne. (2012) (74)
- The Structure of the Carbene Stabilized Si2H2 May Be Equally Well Described with Coordinate Bonds as with Classical Double Bonds. (2016) (73)
- Structures and Bond Energies of the Transition-Metal Carbonyls M(CO)5 (M = Fe, Ru, Os) and M(CO)4 (M = Ni, Pd, Pt) (1995) (72)
- A Boron-Boron Triple Bond (2012) (72)
- Distinguishing carbones from allenes by complexation to AuCl. (2011) (71)
- Reaction of Carbodiphosphorane Ph3PCPPh3 with Ni(CO)4. Experimental and Theoretical Study of the Structures and Properties of (CO)3NiC(PPh3)2 and (CO)2NiC(PPh3)2 (1999) (71)
- Ultrabroadband terahertz spectroscopy of a liquid crystal. (2012) (71)
- Six-Membered N-Heterocyclic Carbenes with a 1,1-Ferrocenediyl Backbone: Bulky Ligands with Strong Electron-Donor Capacity and Unusual Non-Innocent Character (2009) (71)
- Borylene-based direct functionalization of organic substrates: synthesis, characterization, and photophysical properties of novel pi-conjugated borirenes. (2009) (71)
- Synthesis and Structure of [Ni{Ga−C(SiMe3)3}4] and Quantum-Chemical Verification of Strong π Back-Bonding in the Model Compounds [Ni(EMe)4] (E = B, Al, Ga, In, Tl) (1999) (70)
- Nine questions on energy decomposition analysis (2019) (70)
- Direct estimate of the conjugative and hyperconjugative stabilization in diynes, dienes, and related compounds. (2005) (70)
- Reductive elimination: a pathway to low-valent aluminium species. (2013) (70)
- Dative Bindungen bei Hauptgruppenelementverbindungen: ein Plädoyer für mehr Pfeile (2014) (70)
- Röntgenstrukturuntersuchung von α‐(Trimethylsilyl)benzyllithium·Tetramethylendiamin [C6H5CH(SiMe3)Li·TMEDA] und α‐(Phenylthio)‐benzyllithium·3 Tetrahydrofuran [C6H5CH(SPh)Li·(THF)3] – zwei zentral‐chirale Benzyllithium‐Verbindungen (1991) (69)
- Neon and argon bonding in first-row cations NeX+ and ArX+ (X = Li-Ne) (1989) (69)
- Theory Rules Out a [2 + 2] Addition of Osmium Tetroxide to Olefins as Initial Step of the Dihydroxylation Reaction (1996) (69)
- Umwandlung eines Singulett-Silylens in ein stabiles Biradikal (2013) (69)
- On the use of koopmans' theorem to estimate negative electron affinities (1986) (68)
- Donor acceptor complexes of noble gases. (2009) (68)
- Chemical bonding in phosphane and amine complexes of main group elements and transition metals. (2006) (68)
- Synthesis and characterization of a two-coordinate manganese complex and its reaction with molecular hydrogen at room temperature. (2013) (68)
- Transition-metal complexes of tetrylones [(CO)5W-E(PPh3)2] and tetrylenes [(CO)5W-NHE] (E=C-Pb): a theoretical study. (2012) (67)
- Ligand-tuned regioselectivity of a cobalt-catalyzed Diels-Alder reaction. A theoretical study. (2008) (67)
- Coinage metals binding as main group elements: structure and bonding of the carbene complexes [TM(cAAC)2] and [TM(cAAC)2](+) (TM = Cu, Ag, Au). (2014) (65)
- Carbon monoxide bonding with BeO and BeCO3 : surprisingly high CO stretching frequency of OCBeCO3. (2015) (65)
- Structures and bonding of the sandwich complexes [Ti(eta5-E5)2]2- (E = CH, N, P, As, Sb): a theoretical study. (2003) (65)
- Structures and bond energies of the noble gas complexes NgBeO (NgAr, Kr, Xe) (1994) (64)
- No need for a re-examination of the electrostatic notation of the hydrogen bonding: a comment. (2015) (64)
- Carbodicarbenes—divalent carbon(0) compounds exhibiting carbon–carbon donor–acceptor bonds (2011) (64)
- When does carbonylation of carbenes yield ketenes? A theoretical study with implications for synthesis. (2011) (63)
- Molecular Structure and Bond Characterization of the Fischer-Type Chromium−Carbene Complexes (CO)5CrC(X)R (X = H, OH, OCH3, NH2, NHCH3 and R = H, CH3, CHCH2, Ph, C⋮CH) (2002) (63)
- [3+2] versus [2+2] addition of metal oxides across C=C bonds. Reconciliation of experiment and theory. (2003) (63)
- A first structural and theoretical comparison of pyridinylidene-type rNHC (remote N-heterocyclic carbene) and NHC complexes of Ni(II) obtained by oxidative substitution. (2006) (63)
- Energy partitioning analysis of the bonding in L2TM-C2H2 and L2TM-C2H4 (TM = Ni, Pd, Pt; L2 = (PH3)2, (PMe3)2, H2PCH2PH2, H2P(CH2)2PH2) (2003) (62)
- The Chemical Bond in C2. (2016) (61)
- On the crucial importance of polarization functions for the calculation of molecules with third-row elements: the conformations of chlorocarbonyl isocyanate CIC(O)NCO and the equilibrium of 1,2-dithioglyoxal with its cyclic isomer 1,2-dithiete (1991) (61)
- Dinitrogen as double Lewis acid: structure and bonding of triphenylphosphinazine N2(PPh3)2. (2013) (61)
- The interplay between steric and electronic effects in S(N)2 reactions. (2009) (60)
- Quantum Chemical Analysis of the Chemical Bonds in Tris(8-hydroxyquinolinato)aluminum as a Key Emitting Material for OLED (2004) (60)
- (L)2 C2 P2 : Dicarbondiphosphide Stabilized by N-Heterocyclic Carbenes or Cyclic Diamido Carbenes. (2017) (60)
- The Bonding Situation in Metalated Ylides (2017) (60)
- Carbenes as Pure Donor Ligands: Theoretical Study of Beryllium−Carbene Complexes1 (1997) (60)
- [(η5‐Cp*)AlFe(CO)4] – Synthese, Struktur, Bindungsverhältnisse (1997) (60)
- Molecular alloys, linking organometallics with intermetallic Hume-Rothery phases: the highly coordinated transition metal compounds [M(ZnR)(n)] (n >or= 8) containing organo-zinc ligands. (2009) (60)
- Pyridine-Derived N-Heterocyclic Carbenes: An Experimental and Theoretical Evaluation of the Bonding in and Reactivity of Selected Normal and Abnormal Complexes of Nickel(II) and Palladium(II) (2010) (59)
- Theoretical Studies of Organometallic Compounds. XIV. Structure and Bonding of the Transition Metal Methyl and Phenyl Compounds MCH3 and MC6H5 (M = Cu, Ag, Au) and M(CH3)2 and M(C6H5)2 (M = Zn, Cd, Hg) (1995) (59)
- The chemistry of the noble gas elements helium, neon, and argon — Experimental facts and theoretical predictions (1990) (59)
- A short Bi=Bi bond supported by a metalloid group 13 ligand. (2009) (59)
- The nature of the chemical bond in the light of an energy decomposition analysis (2005) (59)
- Theoretical Studies of Organometallic Compounds. XIX. Complexes of Transition Metals in High and Low Oxidation States with Side-On-Bonded .pi.-Ligands (1995) (59)
- End-on and side-on π-acid ligand adducts of gold(I): carbonyl, cyanide, isocyanide, and cyclooctyne gold(I) complexes supported by N-heterocyclic carbenes and phosphines. (2013) (58)
- Struktureller Nachweis der Antiaromatizität in freien Borolen (2008) (58)
- Direct 1−3 Metal−Carbon Bonding and Planar Tetracoordinated Carbon in Group 6 Metallacyclobutadienes† (2010) (58)
- Carbodiphosphorane analogues E(PPh3)2 with E=C-Pb: a theoretical study with implications for ligand design. (2012) (58)
- Ligand-stabilized [P4]2+ cations. (2012) (58)
- Unusually Short Be-Be Distances with and without a Bond in Be2 F2 and in the Molecular Discuses Be2 B8 and Be2 B7 (.). (2016) (58)
- [(dcpe)Pt(ECp*)2] (E = Al, Ga): Synthesis, Structure, and Bonding Situation of the First Aluminum(I) and Gallium(I) Complexes of Phosphine-Substituted Transition Metal Centers (2000) (57)
- Carbones as Ligands in Novel Main-Group Compounds E[C(NHC)2 ]2 (E=Be, B+ , C2+ , N3+ , Mg, Al+ , Si2+ , P3+ ): A Theoretical Study. (2017) (57)
- Isolation of neutral mononuclear copper complexes stabilized by two cyclic (alkyl)(amino)carbenes. (2014) (56)
- Is it possible to synthesize a neutral noble gas compound containing a Ng-Ng bond? A theoretical study of H-Ng-Ng-F (Ng = Ar, Kr, Xe). (2009) (55)
- Mechanism of keto Å enol tautomerism of ionized vinyl alcohol versus acetaldehyde and their dissociation to C2H3O+ and H·. An ab initio molecular orbital study (1984) (55)
- Resonance Stabilization in Allyl Cation, Radical, and Anion (1994) (55)
- The Nature of the Ru−NO Bond in Ruthenium Tetraammine Nitrosyl Complexes (2007) (55)
- Molecules with all triple bonds: OCBBCO, N2BBN2, and [OBBBBO](2-). (2009) (54)
- Synthesis and electronic structure of a ferroborirene. (2007) (54)
- Critical comments on "One molecule, two atoms, three views, four bonds?". (2013) (54)
- The σ-aromatic clusters [Zn₃]⁺ and [Zn₂Cu]: embryonic brass. (2015) (54)
- Tris(alkyne) and Bis(alkyne) Complexes of Coinage Metals: Synthesis and Characterization of (cyclooctyne)3M+ (M = Cu, Ag) and (cyclooctyne)2Au+ and Coinage Metal (M = Cu, Ag, Au) Family Group Trends (2013) (54)
- Dative and Electron-Sharing Bonding in C2 F4. (2018) (53)
- Pseudopotential Calculations of Transition Metal Compounds: Scope and Limitations (2007) (53)
- C-H activated isomers of [M(AlCp*)5] (M=Fe, Ru). (2005) (53)
- Octa-coordinated alkaline earth metal–dinitrogen complexes M(N2)8 (M=Ca, Sr, Ba) (2019) (53)
- Theoretical studies of organometallic compounds. 6. Structures and bond energies of M(CO)n+, MCN, and M(CN)2- (M = silver, gold; n = 1-3) (1993) (52)
- Cobalt catalysis in the gas phase: experimental characterization of cobalt(I) complexes as intermediates in regioselective Diels-Alder reactions. (2013) (52)
- Experimental and theoretical studies of the infrared spectra and bonding properties of NgBeCO₃ and a comparison with NgBeO (Ng = He, Ne, Ar, Kr, Xe). (2015) (52)
- Substituent effects on neutral and ionized carbon-carbon and carbon-oxygen double bonds and their implications for the stability order of keto/enol tautomers (1986) (52)
- "Naked" Ga+ and In+ as pure acceptor ligands: structure and bonding of [GaPt(GaCp*)4][BArF]. (2006) (51)
- Quantum mechanical ab initio studies of the structures and stabilities of halogen azides XN3 (X = F, Cl, Br, I) (1992) (51)
- One-electron-mediated rearrangements of 2,3-disiladicarbene. (2014) (51)
- Structural characterization of organocuprate reagents. EXAFS spectroscopy and ab initio calculations (1995) (50)
- Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules (2015) (50)
- The boron–boron triple bond in NHC→BB←NHC (2015) (50)
- The [B3(NN)3](+) and [B3(CO)3](+) Complexes Featuring the Smallest π-Aromatic Species B3(+). (2016) (50)
- Exploiting the Twofold Donor Ability of Carbodiphosphoranes: Theoretical Studies of [(PPh3 )2 C→EH2 ]q (Eq =Be, B+ , C2+ , N3+ , O4+ ) and Synthesis of the Dication [(Ph3 P)2 CCH2 ]2. (2013) (49)
- Aromaticity, the Hückel 4 n+2 Rule and Magnetic Current (2017) (49)
- Aromaticity, the Hückel 4 n+2 Rule and Magnetic Current (2017) (49)
- Structures and energies of the lowest lying singlet and triplet states of C3H2 and C3F2, a theoretical study (1992) (49)
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- Nonpolar dihydrogen bonds--on a gliding scale from weak dihydrogen interaction to covalent H-H in symmetric radical cations [HnE-H-H-EHn]+. (2008) (22)
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- The Lewis basicity of nitrido complexes. Theoretical investigation of the structure and bonding of Cl2 (PH3)3ReN–X (X = BH3, BCl3, BBr3, AlH3, AlCl3, AlBr3, GaH3, GaCl3, GaBr3, O, S, Se, Te) (1999) (22)
- Theoretische Untersuchungen schließen eine [2 + 2]-Addition als einleitenden Schritt der Osmiumtetroxid-katalysierten Dihydroxylierung von Alkenen aus† (1996) (22)
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- Ligand Site Preference in Iron Tetracarbonyl Complexes Fe(CO)4L (L = CO, CS, N2, NO+, CN–, NC–, η2‐C2H4, η2‐C2H2, CCH2, CH2, CF2, NH3, NF3, PH3, PF3, η2‐H2) (2001) (21)
- Tetrahedranes. A theoretical study of singlet E4H4 molecules (E = C–Pb and B–Tl) (2009) (21)
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- Compounds with Planar Tetracoordinate Boron Atoms: Anti van't Hoff/Le Bel Geometries without Metal Centers (1995) (21)
- New chiral auxiliaries for dynamic kinetic resolution: from theory to experiment. (2004) (21)
- In search of catalytically active species in the surfactant-mediated biphasic alkene epoxidation with Mimoun-type complexes. (2001) (21)
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- An open route to asymmetric substituted Al-Al bonds using Al(i)- and Al(iii)-precursors. (2017) (20)
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- Proton Affinities of Cationic Carbone Adducts [AC(PPh3 )2 ](+) (A=Halogen, Hydrogen, Methyl) and Unusual Electronic Structures of the Cations and Dications [AC(H)(PPh3 )2 ](2.). (2016) (20)
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- Octacarbonyl Ion Complexes of Actinides [An(CO)8]+/− (An=Th, U) and the Role of f Orbitals in Metal–Ligand Bonding (2019) (20)
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- Transition-metal complexes [(PMe(3))(2)Cl(2)M(E)] and [(PMe(3))(2)(CO)(2)M(E)] with naked group 14 atoms (E=C-Sn) as ligands; part 1: parent compounds. (2009) (19)
- A C(sp2 )-H Dehydrogenation of Heteroarenes and Arenes by a Functionalized Aluminum Hydride. (2017) (19)
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- Comment on "Disproving a silicon analog of an alkyne with the aid of topological analyses of the electronic structure and ab initio molecular dynamics calculations". (2006) (18)
- Chemo- and periselectivity in the addition of [OsO2(CH2)2] to ethylene: a theoretical study. (2005) (18)
- Y‐Conjugated Compounds: The Equilibrium Geometries and Electronic Structures of Guanidine, Guanidinium Cation, Urea, and 1,1‐ Diaminoethylene (1993) (18)
- Fixation of nitrogen and carbon monoxide by beryllium oxide: theoretical investigation of the structures and stabilities of NNBeO, OCBeO, and COBeO (1988) (18)
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- [BeCl2(Ph2PCH2PPh2)2] – ein Donor-Akzeptorkomplex des Berylliums mit dem Bis(diphenylphosphanyl)methan-Liganden[BeCl2(Ph2PCH2PPh2)2] – A Donor-Acceptor Complex of Beryllium with the Ligand Bis(diphenylphosphanyl)methane (2010) (18)
- The Structure of the Trimethylenemethane Dianion and the Question of Y‐Aromaticity (1991) (18)
- New Avenues in s-Block Chemistry: Beryllium(0) Complexes. (2016) (18)
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- Diels–Alder reaction of 2-phosphaindolizines catalysed by organoaluminium reagent: theoretical and experimental results (2011) (18)
- Bonding analysis of trimethylenemethane (TMM) complexes [(CO)3M–TMM] (M = Fe, Ru, Os, Rh+). Absence of expected bond paths (2013) (18)
- Packed to the rafters: filling up C60 with rare gas atoms. (2011) (18)
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- Carbodiylides C(ECp*)2 (E=B-Tl): another class of theoretically predicted divalent carbon(0) compounds. (2010) (18)
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- DIBORYLCARBENES AS REACTIVE INTERMEDIATES IN DOUBLE 1,2-REARRANGEMENTS WITH LOW ACTIVATION ENTHALPIES (1995) (17)
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- Bonding situation and stability of η1- and η6-bonded heteroarene complexes M(η1-EC5H5)6 and M(η6-EC5H5)2 (M = Cr, Mo, W; E = N, P, As, Sb, Bi)☆ (2009) (17)
- The Dewar–Chatt–Duncanson model reversed — Bonding analysis of group-10 complexes [(PMe3)2M–EX3] (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl; X = H, F, Cl, Br, I) (2009) (17)
- The strength of the σ-, π- and δ-bonds in Re2Cl82− (2008) (17)
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- The low‐lying electronic states of protonated C2, CCH+ (1990) (16)
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- A C2 Fragment as Four‐Electron σ Donor (2017) (16)
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- Erratum to: The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E2 (E = N–Bi, F–I), CO and BF (2004) (16)
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- Transition-metal complexes [(PMe(3))(2)Cl(2)M(E)] and [(PMe(3))(2)(CO)(2)M(E)] with naked group 14 atoms (E=C-Sn) as ligands; part 2: complexation with W(CO)(5). (2009) (16)
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- Ruthenophanes: Evaluating Cation−π Interactions in [Ru(η6-C16H12R4)(NH3)3]2+/3+ Complexes. A Computational Insight (2014) (16)
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- Zur Kohlenstoff‐Äquilibrierung in cyclischen C6H 11+‐Kationen in der Gasphase und zum Mechanismus der unimolekularen Ethylen‐Abspaltung (1981) (16)
- Übergangsmetallsubstituierte Gallane: Synthese, Struktur und Bindungsverhältnisse von [(CO)4CoGaEt2(NC7H13)], [(PMe3)(CO)3CoGaCl2(NMe3)], [(CO)4CoGaCl3]K und [(CO)5MnGaEt2(NC7H13)] (1999) (16)
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- The molecular structure of phosphabenzene. A theoretically predicted correction to the experimentally determined CC bond lengths (1993) (15)
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- Are they linear, bent, or cyclic? Quantum chemical investigation of the heavier group 14 and group 15 homologues of HCN and HNC. (2012) (15)
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- Antitumor activity of bent metallocenes: electronic structure analysis using DFT computations (2011) (15)
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- DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes (2011) (15)
- Darstellung, Kristallstruktur und quantenchemische Berechnung von [C(NMe2)3]2[(CO)4FeInCl3] (2000) (15)
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- Se2NCl3 und [Se2NCl2]+[GaCl4]−, Chloridnitride von dreiwertigem Selen (1992) (15)
- Analysis of the metal–ligand bonds in [Mo(X)(NH2)3] (X = P, N, PO, and NO), [Mo(CO)5(NO)]+, and [Mo(CO)5(PO)]+ (2008) (14)
- Structure and bonding of the remarkable donor acceptor complexes XBeO X NH NMe CO N C H C H H H CO O 3 3 2 2 2 2 4 2 2 2 (1996) (14)
- The strength of a chemical bond (2021) (14)
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- Mechanistic Study of Intramolecular Aldol Reactions of Dialdehydes (2008) (14)
- The Lowest Lying Singlet and Triplet States of the Halonitrenium Ions NX2+ and NHX+ and a Comparison with the Carbon Analogues CX2 and CHX (X = F, Cl, Br, I). A Theoretical Study (1993) (14)
- Spacer separated donor-acceptor complexes [D→C6F4→BF3] (D = Xe, CO, N2) and the dication [Xe→C6F4←Xe]2+. A theoretical study. (2012) (14)
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- Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study. (2018) (14)
- Carbones and Carbon Atom as Ligands in Transition Metal Complexes (2020) (14)
- Bonding Analysis of Ylidone Complexes EL2 (E = C – Pb) with Phosphine and Carbene Ligands L (2016) (14)
- The nature of the metal–nitric oxide bond in the [M(CN)5(NO)]q (M = Cr, Mn, Fe, Ru, Os, and Co) and trans-[Ru(NH3)4L(NO)]q (L = pyrazine, pyridine, N2, H2O, Cl−, CN−, NO2-) complexes: A bond-energy decomposition analysis (2008) (14)
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- Ein stabiles neutrales Radikal in der Koordinationssphäre des Aluminiums (2017) (14)
- Tetrakis(triphenylphosphaniminato)tantalonium-hexachlorotantalat, [Ta(NPPh3)4]TaCl6. Synthese, IR-Spektrum, Kristallstruktur und Ab-initio-Rechnungen am [Ta(NPH3)4]+-Ion (1992) (14)
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- Resonance Stabilization in the Allyl Systems CH2CHXH2+/- (X = C, Si, Ge, Sn, Pb) (1994) (13)
- Use of canonical orbital energy derivatives for closed‐shell self‐consistent‐field wave functions (1993) (13)
- ber den Ursprung der diastereofacialen Selektivitt bei Additionsreaktionen an Cyclohexanone (1991) (13)
- Theoretical and experimental investigation of the electron affinities of allene and propyne (1984) (13)
- η1‐Coordination of Phosphinine C5H5P and Arsenine C5H5As to Ruthenium(II) and Osmium(II) (2008) (13)
- d–d Dative Bonding Between Iron and the Alkaline‐Earth Metals Calcium, Strontium, and Barium (2020) (13)
- Infrared Spectrum and Structure of Me2TiCl2 and Quantum Mechanical Calculations of Geometries and Force Fields for MeTiCl3 and Me2TiCl2 (1997) (13)
- Dizinc cation [Zn2](2+) trapped in a homoleptic metalloid coordination environment stabilized by dispersion forces: [Zn2(GaCp*)6][BAr4(F)]2. (2015) (13)
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- Silavinylidene stabilized by an N-heterocyclic carbene: a theoretically predicted stable molecule. (2014) (12)
- Quantum chemical study of ethylene addition to group-7 oxo complexes MO2(CH3)(CH2) (M = Mn, Tc, Re) (2008) (12)
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- Relativistic Effects on Donor-Acceptor Interactions in Coinage Metal Carbonyl Complexes [TM(CO)n ]+ (TM=Cu, Ag, Au; n=1, 2). (2018) (12)
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- The keto/enol tautomerism of selenoformamide and telluroformamide (1993) (12)
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- Ethylene addition to OsO3(CH2) – A theoretical study (2006) (11)
- Canonical orbital energy derivative studies of the C2H2 and H2CO ground state potential energy hypersurfaces (1994) (11)
- Eine neue Klasse potenzieller aromatischer Verbindungen: die metallzentrierten planaren Kationen [Fe(Sb5)]+ und [Fe(Bi5)]+ (2003) (11)
- Reaction Mechanism of the Hydrogermylation/Hydrostannylation of Unactivated Alkenes with Two-Coordinate E(II) Hydrides (E=Ge, Sn): A Theoretical Study. (2016) (11)
- Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. Theoretical study of TiCl4 ammonolysis (2001) (11)
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- Chemie von [Zn2Cp*2]: einwertiges {.ZnZnCp*}, stabilisiert in den metallreichen Verbindungen [(Pd,Pt)(GaCp*)a(ZnCp*)4−a(ZnZnCp*)4−a] (a=0, 2) (2011) (11)
- Heterocumulene Sulfinyl Radical OCNSO. (2017) (11)
- Stabilization of Linear C3 by Two Donor Ligands: A Theoretical Study of L‐C3‐L (L=PPh3, NHCMe, cAACMe)** (2020) (11)
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- Die Struktur von cyclischem C6S6 und C6O6 (1990) (11)
- Theoretical ab initio Study of TiCl4 Ammonolysis: Gas Phase Reactions of TiN Chemical Vapor Deposition (2000) (11)
- (Ph4P)2[Be2F6]·2CH3CN: Synthese, Schwingungsspektrum, Kristallstruktur und quantenchemische Rechnungen (2007) (11)
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- Mechanismus der protonkatalysierten gasphasendehydratisierung von furfurylalkohol (1982) (11)
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- Where are the hydrogen atoms in [(η5-C5H5)(PH3)2W(H2SiMe2)]+? A theoretical study (2004) (10)
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- Hydrogen substituted by helium(+): theoretical investigations on the structures and stabilities of He2O2+, He2N2+, and He2C2+ (1986) (10)
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- Alkaline Earth Metals Activate N2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study (2020) (10)
- Reaction of Tungsten η1-Acetylide Complexes [(η5-C5H5)(NO)(CO)W−C⋮C−R]Li with Iminium Ions (2005) (10)
- Calculation of 13C NMR chemical shifts and coupling constants for the analysis of conformer populations and relative configuration in flexible molecules (1997) (10)
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- Carbodiylide C(ECp*)2 (E=B–Tl): eine weitere Klasse theoretisch vorhergesagter Kohlenstoff(0)-Verbindungen† (2010) (9)
- Theoretical predictions of metastable ions with short carbon-helium bonds (1986) (9)
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- Substituent Effects on Neutral and Ionized C = C and C = O Double Bonds and Their Implications for the Stability Order of Keto/Enol Tautomers. (1986) (1)
- Foreword (2006) (1)
- Berichtigung: Mit N‐heterocyclischem Gallylen stabilisierte niedervalente Ge2‐ und Ge4‐Spezies (2013) (1)
- The Oxygen-Rich Beryllium Oxides BeO4and BeO6. (2016) (1)
- Structures and Energies of Singlet Silacyclopropenylidene and 14 Higher Lying C2SiH2Isomers (1986) (1)
- Analgesics 4. Studies on the effects of the introduction of methyl at C-17 of N-cyclopropylmethyl-normorphine: synthesis, receptor binding, in vivo activity, conformation energies. (1987) (1)
- Energy decomposition analysis: Energy decomposition analysis (2017) (1)
- Bent Phosphaallenes With "Hidden" Lone Pairs as Ligands. (2019) (1)
- Aromaticity: Quo Vadis (2023) (1)
- Theoretical investigations of small multiply charged cations. III : NeN2+ (1986) (1)
- Editors' note (2010) (1)
- Transition Metal Chemistry (2002) (1)
- [Ga@Bi10(NbMes)2]3-: a linear Nb-GaI-Nb filament coordinated by a bismuth cage. (2023) (1)
- Quantum Mechanical AB Initio Investigation of Metal-Ligand Interactions in Transition-Metal Carbonyl Complexes (1996) (1)
- Diborylcarbenes as Reactive Intermediates in Double 1,2-Rearrangements with Low Activation Enthalpies. (1995) (0)
- Kinjo Organoboron Isoelectronic with Amines Synthesis and Characterization of a Neutral Tricoordinate (2014) (0)
- Cover Image, Volume 37, Issue 1. (2016) (0)
- Inside Back Cover: Heterocumulene Sulfinyl Radical OCNSO (Angew. Chem. Int. Ed. 8/2017) (2017) (0)
- Inside Cover: Synthesis, Characterization, and Theoretical Investigation of Two‐Coordinate Palladium(0) and Platinum(0) Complexes Utilizing π‐Accepting Carbenes (Chem. Eur. J. 26/2015) (2015) (0)
- force‐field model (2020) (0)
- The bonding situation in heteromultimetallic carbonyl complexes. (2020) (0)
- Spectroscopic investigation of the far-infrared properties of liquid crystals (2013) (0)
- Frontispiece: Ligand‐Supported E3 Clusters (E=Si–Sn) (2017) (0)
- Evidence That the Cl2F+ Cation Has an Asymmetric Bent (Cs) Cl‐Cl‐F+ Structure (1991) (0)
- Foreword (2008) (0)
- Theoretical Studies of Organometallic Compounds. Part 12. Theoretical Investigation of Transition Metal-Ligand Interactions Using the Charge Decomposition Analysis (1996) (0)
- How to capture C2O2: structures and bonding of neutral and charged complexes [(NHC)-C2O2-(NHC)]q (NHC = N-heterocyclic carbene; q = 0, 1+, 2+). (2022) (0)
- Theoretical Studies of Inorganic Compounds. Part 32. Why Is BCl3 a Stronger Lewis Acid with Respect to Strong Bases than BF3 (2004) (0)
- Journal of Computational Chemistry. Foreword. (2008) (0)
- The Nature of the ME Bond: Theoretical Investigation of the Molecules [(RO)3ME] (M: Mo, W; E: N, P, As, Sb, Bi; R: H, Me) and [(Me3CO)3MoP] (2005) (0)
- computational chemistry (catalysis) (2020) (0)
- ab‐initio calculations (2020) (0)
- Genuine Quadruple Bonds between Two Main-Group Atoms. Chemical Bonding in AeF - (Ae = Be - Ba) and Isoelectronic EF (E = B - Tl) and the Particular Role of d Orbitals in Covalent Interactions of Heavier Alkaline-Earth Atoms (2023) (0)
- Double dative bond between divalent carbon(0) and uranium (2018) (0)
- CARBON EQUILIBRATION OF CYCLIC C6H11+ CATIONS IN THE GAS PHASE AND THE MECHANISM OF UNIMOLECULAR ETHYLENE ELIMINATION (1982) (0)
- Structure of death-associated protein Kinase 1 (dapk1) in complex with a ruthenium octasporine ligand (OSV) (2011) (0)
- Stereoselective Synthesis of β-Amino Hydroxylamines. (1995) (0)
- The Lewis acid-mediated radical stabilization and dynamic covalent bonding: tunable, reversible and photocontrollable. (2023) (0)
- energy density analysis (2020) (0)
- Anion stabilised hypercloso-hexaalane Al6H6 (2018) (0)
- Perspective on “Quantum Theory Contributions to the Benzene Problem.” Part 1. The Electron Configuration of Benzene and Related Compounds (2000) (0)
- DISSOCIATIVE RING OPENING OF HALOGEN-SUBSTITUTED METHYLCYCLOPROPANE RADICAL CATIONS IN THE GAS PHASE (1980) (0)
- Quest of Quadruple Bonding Between Two Main-Group Atoms in AeB- and AeC (Ae = Ca, Sr, Ba) and the Role of d Orbitals of Heavier Alkaline-Earth Atoms in Covalent Interactions. (2023) (0)
- The boron – boro (2015) (0)
- angular overlap model (2020) (0)
- MO THEORETICAL STUDIES ON THE NUCLEOPHILIC SUBSTITUTION OF SEVERAL SILACYCLOALKANES (1976) (0)
- CCDC 1516682: Experimental Crystal Structure Determination (2017) (0)
- The Origin of π‐Facial Diastereoselectivity in Nucleophilic Additions to Chiral Carbonyl Compounds. Part 3. Rotational Profiles of 2‐Methoxypropanal and 2‐N,N‐Dimethylaminopropanal. (1993) (0)
- Corrigendum: Carbodicarbenes and Related Divalent Carbon(0) Compounds (2011) (0)
- Car‐Parrinello (CP) method (2020) (0)
- Análisis químico-cuántico del mecanismo de substitución nucleofílica catalizado por Paladio. Estudio de energías de interacción diatómicas (2000) (0)
- CCDC 1504145: Experimental Crystal Structure Determination (2016) (0)
- CCDC 1474405: Experimental Crystal Structure Determination (2016) (0)
- density functional theory (2020) (0)
- Comment on “The oxidation state in low-valent beryllium and magnesium compounds” by M. Gimferrer, S. Danés, E. Vos, C. B. Yildiz, I. Corral, A. Jana, P. Salvador and D. M. Andrada, Chem. Sci. 2022, 13, 6583 (2022) (0)
- CCDC 1516006: Experimental Crystal Structure Determination (2017) (0)
- A diradical based on odd-electron σ-bonds (2020) (0)
- Donor—Acceptor Bonding in Novel Low-Coordinated Compounds of Boron and Group-14 Atoms C—Sn (2016) (0)
- The Conformational Behavior of 10‐Substituted Spiro(4.5)decanes (2010) (0)
- paired interacting orbital (2020) (0)
- Quantum Chemistry The Bonding Situation in Metalated Ylides (2017) (0)
- Bonding Situation in “Early-Late” Transition Metal Complexes Cl3M—M′(PCl3)4 (M: Ti, Zr, Hf; M′: Co, Rh, Ir) —Theoretical Study for a Ligand Fine Tuning of M—M′ Bonds (2011) (0)
- Conformational Analysis of 2‐Chloro‐2‐fluoroacetaldehyde and Calculated Transition State Structures of Nucleophilic Addition Reactions. (1995) (0)
- Crystal Structure of α‐(Trimethylsilyl)benzyllithium× Tetramethylethylenediamine (C6H5CH(SiMe3)Li×TMEDA) and α‐( Phenylthio)benzyllithium×3 Tetrahydrofuran (C6H5CH(SPh)Li×( THF)3) ‐ Two Benzyllithium Compounds with Central Chirality. (1991) (0)
- Neutral and charged group 13–16 homologs of carbones EL2 (E = B−–In−; Si–Pb; N+–Bi+, O2+–Te2+) (2022) (0)
- Cover Feature: Alkaline Earth Metals Activate N 2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study (Chem. Eur. J. 56/2020) (2020) (0)
- Heretical thoughts about the present understanding and description of the chemical bond* (2022) (0)
- Transformation matrices as tool to investigate the changes in the electronic structure of reacting molecules along the reaction coordinate (1984) (0)
- Chemistry. Building a quintuple bond. (2005) (0)
- Experimental and Theoretical Studies on SiHF Dications (n = 1-5) (1986) (0)
- Cover Image, Volume 36, Issue 30. (2015) (0)
- Electronic Structure of Main‐Group CompoundsBased in part on the article Electronic Structure of Main Group Compounds by Jeremy K. Burdett which appeared in the Encyclopedia of Inorganic Chemistry, First Edition. (2006) (0)
- Stereoselective Synthesis of Alcohols. Part 34. Towards an Understanding of Cram/anti‐Cram Selectivity on Addition of Crotylboronates to α‐Methylbutyraldehyde. (1991) (0)
- Terahertz Absorption of Nematic Liquid Crystals (2014) (0)
- dynamic combinatorial chemistry (2020) (0)
- Sommerschule Computational Chemistry auf Mauritius (2020) (0)
- quantum molecular interaction fields (2020) (0)
- THE SILAFORMYL RADICAL HSIO AND ITS ENERGETICALLY LOWER-LYING ISOMER SIOH (1985) (0)
- Berichtigung: Barium as Honorary Transition Metal in Action: Experimental and Theoretical Study of Ba(CO)+ and Ba(CO)− (2018) (0)
- Cover Image, Volume 37, Issue 1. (2016) (0)
- Se2NCl3 and (Se2NCl2)+(GaCl4)-, Chloride Nitrides of Trivalent Selenium. (1992) (0)
- New Avenues in s‐Block Chemistry: Beryllium(0) Complexes (2016) (0)
- Book Review: Properties of Chemically Interesting Potential Energy Surfaces. (Series: Lecture Notes in Chemistry, Vol. 56.) By D. Heidrich, W. Kleisch, and W. Quapp (1993) (0)
- molecular orbital (MO) theory (2020) (0)
- Chemical bonding in transition metal carbene complexes q (2005) (0)
- bond energy density analysis (2020) (0)
- The Origin of π‐Facial Diastereoselectivity in Nucleophilic Additions to Chiral Carbonyl Compounds. Part 4. Calculated Transition State Structures for the Addition of Nucleophiles to 2‐Methoxypropanal and 2‐N,N‐Dimethylaminopropanal. (1993) (0)
- Properties of Chemically Interesting Potential Energy Surfaces. (Reihe: Lecture Notes in Chemistry, Vol. 56.) Von D. Heidrich, W. Kliesch und W. Quapp. Springer, Berlin, 1991. VIII, 183 S., Broschur 44.00 DM. – ISBN 3‐540‐54286‐8 (1993) (0)
- CCDC 1576728: Experimental Crystal Structure Determination (2017) (0)
- CCDC 1504144: Experimental Crystal Structure Determination (2016) (0)
- MASS SPECTROMETRIC STUDY OF NITROGEN COMPOUNDS. XXXI. EXPERIMENTAL AND THEORETICAL STUDIES ON THE DISSOCIATIVE IONIZATION OF α-NITRO- AND α-HALO-SUBSTITUTED ACETAMIDES. PSEUDOSIMPLE DECOMPOSITIONS OF GAS-PHASE RADICAL CATIONS (1981) (0)
- Bonding analysis of the C2 precursor Me3E–C2–I(Ph)FBF3 (E = C, Si, Ge) (2022) (0)
- Zur Stellung der Theoretischen Chemie (1993) (0)
- Synthesis , Characterization , and Theoretical Investigation of Two-Coordinate Palladium ( 0 ) and Platinum ( 0 ) Complexes Utilizing p-Accepting Carbenes (0)
- Die Gretchenfrage: gebunden oder ungebunden? (2002) (0)
- (Ph4P)2 [Be2F6]×2CH3CN: Synthesis, IR Spectra, Crystal Structure, and Quantum Chemical Calculations. (2007) (0)
- CCDC 1576729: Experimental Crystal Structure Determination (2017) (0)
- Low-valent group-13 chemistry. Theoretical investigation of the structures and relative stabilities of donor-acceptor complexes R(3)E[bond]E'R' and their isomers R(2)E[bond]E'RR'. (2002) (0)
- Correction: The aromaticity of dicupra[10]annulenes. (2017) (0)
- Quantum Mechanical ab initio Studies of the Structures and Stabilities of Halogen Azides XN3 (X: F, Cl, Br, I). (1992) (0)
- Corrigendum: Bonding analysis of ylidone complexes EL2 (E = C–Pb) with phosphine and carbene ligands L (2017) (0)
- Synthesis and Conformational Analysis of Pyranophanones and Pyrylophanium Compounds with Intraannular Substituents. (1995) (0)
- Structures and energies of C4S4q (q = +1, 0, −1) isomers. A theoretical study (2013) (0)
- Structural Exploration of Phantom Oligoguanidine from Asymmetric Diamine and Guanidine Hydrochloride (2016) (0)
- Chemistry Organic @bullet Inorganic @bullet Physical Biological @bullet Materials (2013) (0)
- Generation and Characterization of the C 3 O 2 − Anion with an Unexpected Unsymmetrical Structure (2021) (0)
- A Festschrift in honor of Shigeru Nagase (2011) (0)
- AN MO-THEORETICAL TREATMENT OF THE CATIONIC RING-OPENING POLYMERISATION PART 1, ETHYLENE OXIDE (1975) (0)
- Clarifying notes on the bonding analysis adopted by the energy decomposition analysis. (2022) (0)
- Titelbild: Molekulare Ausschnitte von Mo/Zn‐Hume‐Rothery‐Phasen: Synthese und Struktur von [{Mo(CO)4}4(Zn)6(μ‐ZnCp*)4] / Zwölf Einelektronenliganden koordinieren an ein Metallzentrum: Struktur und Bindung von [Mo(ZnCH3)9(ZnCp*)3](Angew. Chem. 47/2008) (2008) (0)
- Transformation matrices as tool to investigate the changes in the electronic structure of reacting molecules along the reaction coordinate (1984) (0)
- Jörg Fleischhauer 75 (2014) (0)
- Frontorbitale und 1.2-Hydridwanderungen in Carbeniumionen (1981) (0)
- Kommentar zu “Homoleptische Silber(I)-Acetylen-Komplexe” (2008) (0)
- Highly Coordinated Heteronuclear Calcium–Iron Carbonyl Cation Complexes [CaFe(CO) n ] + ( n =5–12) with d−d Bonding (2021) (0)
- Buckyball Difluoride F2−@C60+—A Single‐Molecule Crystal (2018) (0)
- LDF (2020) (0)
- Computational Chemistry (2006) (0)
- THERMAL AND ELECTRON IMPACT-INDUCED DECARBONYLATION OF TROPONES: A COMPARISON OF NEUTRAL AND RADICAL-CATIONIC PERICYCLIC REACTION MECHANISMS (1985) (0)
- Research expedition of Prof. Eluvathingal D. Jemmis (2012) (0)
- Für Ihre Dokumentation von Nr. 1/97 Chemie in unserer Zeit (1997) (0)
- Foreword (2002) (0)
- Nonorthogonal Dilithium-1,3-biborataallenes Containing Planar-Tetracoordinate Carbon Atoms This work was supported by Deutsche Forschungsgemeinschaft and the Fonds der Chemischen Industrie. (2001) (0)
- Se4N2, a Novel Seleniumnitride. (1991) (0)
- Front cover. (2017) (0)
- Molecular structure and conformational composition of 2-chloropropanal, a gas-phase electron-diffraction and ab initio investigation (1993) (0)
- Flexible Molecules with Defined Shape. Part 9. Conformation Design of Hydrocarbon Backbones: A Modular Approach (1998) (0)
- CCDC 1516005: Experimental Crystal Structure Determination (2017) (0)
- Monte Carlo (MC) method (2020) (0)
- Why Does C2 Cause so Many Problems (2016) (0)
- Hartree‐Fock (HF) method (2020) (0)
- Triple bonding between beryllium and nitrogen in HNBeCO. (2022) (0)
- Carbon-free sandwich compounds based on arsenic and antimony with icosahedral metal cores (2023) (0)
- On the Nature of Homo‐ and Hetero‐Dinuclear Metal—Metal Quadruple Bonds — Analysis of the Bonding Situation and Benchmarking DFT Against Wave Function Methods. (2011) (0)
- Innenrücktitelbild: Heterocumulene Sulfinyl Radical OCNSO (Angew. Chem. 8/2017) (2017) (0)
- Dewar‐Chatt‐Duncanson (DCD) model (2020) (0)
- Multiple Bonds In Heavy Atom Molecules: To Be Or Not To Be, That Is The Question (2006) (0)
- Diatomic interaction energies in the topological theory of atoms in molecules (1997) (0)
- frontier molecular orbitals (2020) (0)
- Substituted Ethylene Dications: Planar or Perpendicular? (1991) (0)
- Cover Image, Volume 36, Issue 31. (2015) (0)
- Foreword (0)
- Corrigendum: Low-Valent Ge2 and Ge4 Species Trapped by N-Heterocyclic Gallylene (2013) (0)
- Novel Highly Nucleophilic Ylidic Ligands for the Preparation of Unusually Stable Metal Complexes (2003) (0)
- S(NPMe3)2+ 4: The First Structure Determination of a Dication of Hexavalent Sulfur. (1995) (0)
- Editors' preface (2001) (0)
- Molecular structures, bond energies, and bonding analysis of group 11 cyanides TM(CN) and isocyanides TM(NC) (TM = Cu, Ag, Au). (2003) (0)
- Eluvathingal D. Jemmis (2012) (0)
- STEREOSELECTIVE SYNTHESIS OF BETA -AMINO HYDROXYLAMINES (1994) (0)
- Organometallacycles as Intermediates in Oxygen Transfer Reactions: Reality or Fiction? (2006) (0)
- Letter from the Editors (2007) (0)
- Quantum Chemical Calculations of Transition Metal Complexes (2003) (0)
- Theoretical structure-activity studies of methyl-substituted 4-(m-OH phenyl) piperidines. (1986) (0)
- Structures and Energies of the Lowest Lying Singlet and Triplet States of C3H2 and C3F2. A Theoretical Study (2010) (0)
- The Structure of Cyclic C6S6 and C6O6. (1991) (0)
- [3 + 2] versus [2 + 2] Addition of Metal Oxides Across C=C Bonds. Reconciliation of Experiment and Theory (2003) (0)
- Foreword (2000) (0)
- Cover Image, Volume 37, Issue 2. (2016) (0)
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