Kenneth B. Wiberg
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(Suggest an Edit or Addition)According to Wikipedia, Kenneth Berle Wiberg is an American Professor Emeritus of organic chemistry at Yale University. He contributed to many aspects of organic chemistry including physical and synthetic aspects. Scholarship In the area of synthetic organic chemistry, Wiberg and his students reported the preparation of highly strained organic compounds bicyclobutane and [1.1.1]propellane:
Kenneth B. Wiberg'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
- Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis (1990) (3463)
- Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane (1968) (3189)
- Oxidation in organic chemistry (1982) (858)
- Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations (1996) (838)
- Solvent effects. 1. The mediation of electrostatic effects by solvents (1991) (730)
- The Deuterium Isotope Effect (1955) (529)
- Comparison of atomic charges derived via different procedures (1993) (467)
- The Concept of Strain in Organic Chemistry (1986) (406)
- Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study (1992) (364)
- Barriers to rotation adjacent to double bonds. 3. The carbon-oxygen barrier in formic acid, methyl formate, acetic acid, and methyl acetate. The origin of ester and amide resonance (1987) (336)
- Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application (1991) (261)
- Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid (1992) (257)
- Theoretical analysis of hydrocarbon properties. 1. Bonds, structures, charge concentrations, and charge relaxations (1987) (229)
- Amides. 3. Experimental and Theoretical Studies of the Effect of the Medium on the Rotational Barriers for N,N-Dimethylformamide and N,N-Dimethylacetamide (1995) (210)
- [1.1.1]Propellane (1982) (207)
- A Comparison of Model Chemistries (1995) (203)
- Physical organic chemistry (1964) (195)
- Theoretical analysis of hydrocarbon properties. 2. Additivity of group properties and the origin of strain energy (1987) (189)
- A Scheme for Strain Energy Minimization. Application to the Cycloalkanes1 (1965) (189)
- Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment. (2010) (186)
- Properties of atoms in molecules: Dipole moments and transferability of properties (1987) (177)
- Mechanism of the oxidation of alcohols by oxoammonium cations. (2007) (171)
- Analysis of the effect of electron correlation on charge density distributions (1992) (161)
- Basis set effects on calculated geometries: 6‐311++G** vs. aug‐cc‐pVDZ (2004) (161)
- A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone (1998) (160)
- Cyclopropene. V. Some Reactions of Cyclopropene1 (1960) (152)
- Bent Bonds in Organic Compounds (1996) (152)
- Resonance interactions in acyclic systems. 3. Formamide internal rotation revisited. Charge and energy redistribution along the C-N bond rotational pathway (1992) (149)
- The Mechanisms of Permanganate Oxidation. IV. Hydroxylation of Olefins and Related Reactions (1957) (147)
- Small ring propellanes (1989) (147)
- Deoxygenation of alcohols employing water as the hydrogen atom source. (2005) (142)
- Solvent Effects on 1,2-Dihaloethane Gauche/Trans Ratios (1995) (134)
- Rotational barriers. 2. Energies of alkane rotamers. An examination of gauche interactions (1988) (131)
- Thermochemical studies of carbonyl compounds. 5. Enthalpies of reduction of carbonyl groups (1991) (131)
- Why Does Thioformamide Have a Larger Rotational Barrier Than Formamide (1995) (130)
- Reactions of [1.1.1]propellane (1990) (122)
- Barriers to rotation adjacent to double bonds (1985) (121)
- Heats of formation of C4H6 hydrocarbons (1968) (118)
- Antiaromaticity in monocyclic conjugated carbon rings. (2001) (118)
- Polarographic reduction of the azines (1970) (117)
- Cyclopropene. IV. The Infrared, Ultraviolet and N.m.r. Spectra of Cyclopropene and Some Related Compounds1 (1961) (117)
- Electronically Excited States of Ethylene (1992) (113)
- Lactones. 2. Enthalpies of hydrolysis, reduction, and formation of the C4-C13 monocyclic lactones. Strain energies and conformations (1991) (112)
- Origin of the Gauche Effect in substituted ethanes and ethenes (1990) (111)
- Oscillator Strength: How Does TDDFT Compare to EOM-CCSD? (2011) (111)
- Excited states of carbonyl compounds. 1. Formaldehyde and acetaldehyde (1993) (110)
- Rotational barriers: 4. Dimethoxymethane. The anomeric effect revisited (1989) (110)
- Group equivalents for converting ab initio energies to enthalpies of formation (1984) (108)
- Origin of rotation and inversion barriers (1990) (108)
- Application of strain energy minimization to the dynamics of conformational changes (1972) (108)
- PROPERTIES OF SOME CONDENSED AROMATIC SYSTEMS (1997) (103)
- Microwave Spectrum, Structure, and Dipole Moment of Cyclopropene (1959) (98)
- A vibrational study of cyclohexane and some of its isotopic derivatives-III. A vibrational analysis of cyclohexane, cyclohexane-d12, cyclohexane-1,1,4,4-d4 and cyclohexane-1,1,2,2,4,4,5,5-d8 (1973) (92)
- Conformational Studies in the Cyclohexane Series. 1. Experimental and Computational Investigation of Methyl, Ethyl, Isopropyl, and tert-Butylcyclohexanes. (1999) (91)
- Rotational barriers. 1. 1,2-Dihaloethanes (1987) (91)
- Azines: vibrational force field and intensities for pyridine (1984) (90)
- A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets (2002) (90)
- Stereoselectivity of cyclization of substituted 5-hexen-1-yllithiums: regiospecific and highly stereoselective insertion of an unactivated alkene into a carbon-lithium bond (1991) (88)
- The N.m.r. Spectra of Bicyclo [2.1.1]hexane Derivatives (1962) (86)
- Conformational effects on optical rotation. 3-substituted 1-butenes. (2003) (86)
- Nonresonant optical activity of isolated organic molecules. (2005) (86)
- Microwave Spectrum and Structure of Bicyclo[1.1.0]butane (1969) (86)
- Vibrational spectrum, structure, and energy of [1.1.1]propellane (1985) (85)
- Solvent effects on the thioamide rotational barrier: an experimental and theoretical study. (2001) (85)
- An experimental and computational investigation of the enantioselective deprotonation of Boc-piperidine. (2002) (82)
- The Mechanisms of Hydrogen Peroxide Reactions. I. The Conversion of Benzonitrile to Benzamide (1953) (81)
- Some Observations on Allylic Oxidation1 (1964) (81)
- Substituent effects. 4. Nature of substituent effects at carbonyl groups (1992) (80)
- Sigma molecular orbital theory (1970) (80)
- Origin of the stability of carbon tetrafluoride: negative hyperconjugation reexamined (1993) (80)
- Ab initio calculation of molar volumes: Comparison with experiment and use in solvation models (1995) (78)
- The Interaction of Carbonyl Groups with Substituents (1999) (74)
- Geometrical and Structural Unimolecular Isomerization of Sym‐Cyclopropane‐d2 (1958) (74)
- Solvent Effects on Methyl Transfer Reactions. 1. The Menshutkin Reaction (1999) (74)
- Structures, energies, and modes of interconversion of C4H7+ ions (1988) (71)
- Butadiene. 1. A normal coordinate analysis and infrared intensities. Structure of the second rotamer (1990) (70)
- Substituent effects on the acidity of weak acids. 2. Calculated gas-phase acidities of substituted benzoic acids. (2002) (70)
- The C7-C10 cycloalkanes revisited. (2003) (70)
- Inverted geometries at carbon (1984) (70)
- Acid-catalyzed solvolyses of bicyclobutane derivatives. Stereochemistry of the cyclopropylcarbinyl-cyclopropylcarbinyl and related rearrangements (1970) (70)
- Ab Initio Molecular Orbital Theory by W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, John Wiley, New York, 548pp. Price: $79.95 (1986) (1986) (69)
- Bicyclo [2.1.1.]hexane Derivatives1 (1961) (68)
- Application of the Pople-Snatry-Segal complete neglect of differential overlap method to some hydrocarbons and their cations (1968) (67)
- Cavity ring-down polarimetry (CRDP): theoretical and experimental characterization (2002) (66)
- Strain energies of small ring propellanes (1983) (66)
- The Mechanisms of Permanganate Oxidation. I. The Oxidation of Some Aromatic Aldehydes1 (1955) (66)
- Azines. A theoretical study of .pi.-electron delocalization (1989) (63)
- 6-Substituted Bicyclo[3.1.1]heptanes1 (1966) (60)
- The Kinetics of the Chromic Acid Oxidation of Benzaldehyde (1958) (59)
- Proton Donor Acidity Controls Selectivity in Nonaromatic Nitrogen Heterocycle Synthesis (2013) (56)
- Solvent effects. IV: Effect of solvent on the E/Z energy difference for methyl formate and methyl acetate (1993) (56)
- A vibrational study of cyclohexane and some of its isotopic derivatives—I: Raman and infrared spectra and assignments of cyclohexaae and cyclohexane-d12 (1971) (56)
- Bicyclo[1.1.1]pentane1 (1966) (56)
- Rotational barriers in aldehydes and ketones coordinated to neutral lewis acids (1988) (56)
- s‐Tetrazine. II. Infrared Spectra (1961) (55)
- Rotational cooling in a supersonic expansion of ammonia (1981) (55)
- Structure of acetamide : planar or nonplanar ? (1992) (54)
- AB INITIO CBS-QCI CALCULATIONS OF THE INVERSION MODE OF AMMONIA (1997) (54)
- Cyclopropene. I. The Reaction of 2-Bromocyclopropanecarboxylates with Potassium t-Butoxide (1957) (54)
- Charge redistribution in the molecular vibrations of acetylene, ethylene, ethane, methane, silane and the ammonium ion. Signs of the M-H bond moments (1984) (54)
- Optical Spectra of Small Rings. II. The Unsaturated Three‐Membered Rings (1969) (54)
- Acidity of (Z)- and (E)-methyl acetates: relationship to Meldrum's acid (1988) (53)
- Electronic states of organic molecules. 3. Photoelectron spectra of cycloalkenes and methylenecycloalkanes (1976) (52)
- The Deuterium Isotope Effect of Some Ionic Reactions of Benzaldehyde (1954) (52)
- Comparison of density functional theory models' ability to reproduce experimental 13C‐NMR shielding values (1999) (52)
- The Mechanisms of Hydrogen Peroxide Reactions. II. A Comparison of the Reactivity of Hydroxyl Ion and Hydroperoxide Ion toward Benzonitrile (1955) (52)
- Chromic acid oxidation of isopropyl alcohol. Preoxidation equilibria (1969) (51)
- Facile oxidation of primary amines to nitriles using an oxoammonium salt. (2014) (51)
- Comparison of different ab initio theoretical models for calculating isodesmic reaction energies for small ring and related compounds (1997) (51)
- The interpretation of NMR spectra (1962) (51)
- The Stereochemistry of the Chromic Acid Oxidation of Tertiary Hydrogens1 (1961) (50)
- Nature of substituent effects in nuclear magnetic resonance spectroscopy. 1. Factor analysis of carbon-13 chemical shifts in aliphatic halides (1980) (50)
- The Nuclear Magnetic Resonance Spectra of Cyclopropane Derivatives (1963) (50)
- Substituent effects on the acidity of weak acids. 1. Bicyclo[2.2.2]octane-1-carboxylic acids and bicyclo[1.1.1]pentane-1-carboxylic acids. (2002) (50)
- Conformational effects on optical rotation. 2-Substituted butanes. (2005) (49)
- Resonance interactions in acyclic systems. 5. Structures, charge distributions, and energies of some heterobutadiene rotamers (1992) (49)
- Structures and energies of the tricyclo[4.1.0.01,3]heptanes and the tetracyclo[4.2.1.02,905,9]nonanes. Extended group equivalents for converting ab initio energies to heats of formation (1985) (49)
- Resonance interactions in acyclic systems. 2. Y-Conjugated anions and cations (1990) (48)
- Atomic Charges. (2018) (48)
- Lactones. 1. X-ray crystallographic studies of nonanolactone and tridecanolactone: nature of CH.cntdot..cntdot..cntdot.O nonbonded interactions (1991) (48)
- Thermochemistry of Carbonyl Reactions. 6. A Study of Hydration Equilibria (1994) (48)
- NMR CHEMICAL SHIFTS. 3. A COMPARISON OF ACETYLENE, ALLENE, AND THE HIGHER CUMULENES (1999) (48)
- Permanganate oxidation of crotonic acid. Spectrometric detection of an intermediate (1973) (47)
- The Response of Electrons to Structural Changes (1991) (47)
- Bicyclo[2.2.0]hex-1(4)-ene. (1986) (47)
- Chiral diamines 4: a computational study of the enantioselective deprotonation of Boc-pyrrolidine with an alkyllithium in the presence of a chiral diamine. (2001) (46)
- The Anomeric Effect: It's Complicated. (2018) (46)
- Stereochemistry of the intramolecular enamine/enal (enone) cycloaddition reaction and subsequent transformations (1986) (45)
- Resonance interactions in acyclic systems. 1. Energies and charge distributions in allyl anions and related compounds (1990) (45)
- C−O and C−S Bonds: Stability, Bond Dissociation Energies, and Resonance Stabilization (1998) (45)
- Large solvation effect in the optical rotatory dispersion of norbornenone. (2014) (45)
- An experimental and computational study of the enantioselective lithiation of N-Boc-pyrrolidine using sparteine-like chiral diamines. (2004) (45)
- .DELTA.1,4-Bicyclo[2.2.0]hexene (1971) (45)
- Optical Activity of 1-Butene, Butane, and Related Hydrocarbons (2004) (45)
- [1.1.1]Propellane: Reaction with free radicals (1986) (45)
- s-Tetrazine. I. High-Resolution Vapor-Phase Study of the Visible n→π Vibronic Absorption Band Systems (1961) (44)
- Enthalpies of formation of fused cyclobutane derivatives (1982) (44)
- Stabilization of Carbanions. 1. Origin of the Increased Acidity of Dimethyl Sulfide As Compared to Dimethyl Ether (1994) (43)
- Photooxidation of methylnaphthalenes. (2005) (43)
- ETHYL BICYCLO[1.1.0]BUTANE-1-CARBOXYLATE1 (1959) (43)
- Chromic acid oxidation of isopropyl alcohol. Oxidation steps (1969) (43)
- Tricyclo[4.2.2.22,5]dodeca-1,5-diene (1981) (43)
- Assignment of the à state in bicyclobutane. The multiphoton ionization spectrum and calculations of transition energies (1991) (43)
- Nuclear magnetic resonance spectra of cyclopropyl derivatives (1973) (42)
- Photoelectron Spectra of Small Rings. IV. The Unsaturated Three‐Membered Rings (1972) (42)
- The Deuterium Isotope Effect in the Side Chain Halogenation of Toluene1 (1958) (42)
- Ab Initio Study of the Stability of the Ylide-like Intermediate Methyleneoxonium in the Reaction between Singlet Methylene and Water (1996) (42)
- Lone Pairs in Carbonyl Compounds and Ethers (1994) (41)
- Sum-over-states calculation of the specific rotations of some substituted oxiranes, chloropropionitrile, ethane, and norbornenone. (2006) (41)
- Substituent effects. 1. Methyl derivatives (1990) (41)
- Bicyclo[1.1.1]pentane derivatives (1970) (41)
- Strained Small Ring Compounds: Bridgehead Substituted Bicyclo [2.1.1]hexanes (1963) (41)
- Butadiene. 3. Charge Distribution in Electronically Excited States (1993) (40)
- Solvent effects: 6. A comparison between gas phase and solution acidities (1996) (40)
- Laboratory Technique in Organic Chemistry (1960) (40)
- Optical rotatory dispersion of 2,3-hexadiene and 2,3-pentadiene. (2008) (40)
- Structures, bonding, and absorption spectra of amine-sulfur dioxide charge-transfer complexes (1992) (39)
- Substituent effects. 5. Vinyl and ethynyl derivatives. An examination of the interaction of amino and hydroxy groups with carbon-carbon double and triple bonds (1993) (39)
- Butadiene. 2. Examination of the energetic preference for coplanarity of double bonds. Comparison of butadiene, acrolein, and vinylamine (1991) (39)
- Electronic states of organic molecules. I. Potential functions for the deformation of methane (1976) (39)
- FTIR spectrum of benzene in a supersonic expansion (1984) (39)
- NMR Chemical Shifts. 1. The Role of Relative Atomic Orbital Phase in Determining the Sign of the Paramagnetic Terms: ClF, CH3F, CH3NH3+, FNH3+, and HC⋮CF (1998) (38)
- Intermode coupling in small carbonyl compounds with methyl rotors (1985) (38)
- Effect of substituents on the electron densities in methane. .sigma. and .pi. Interactions in saturated systems (1980) (38)
- Nuclear magnetic resonance spectra of endo-bicyclo[2.1.0]pentan-2-ol, cyclobutanol, and cis-1,3-dibromocyclobutane (1969) (38)
- The Stereochemistry of the Wolff Rearrangement (1956) (38)
- Photoelectron spectrum of [1.1.1]propellane: evidence for a nonbonding MO? (1985) (38)
- The energy components of the anomeric effect for 2-methoxytetrahydropyran. An experimental comparison of the gas phase and solutions (1994) (37)
- The Photolysis of Diazomethyl t-Butyl Ketone (1954) (37)
- Dependence of 13C Chemical Shifts on Glycosidic Torsional Angles in Ribonucleic Acids (1994) (37)
- The kinetics of the chromic acid oxidation of diphenylmethane (1960) (36)
- Enthalpy of the metal catalyzed isomerizations of quadricyclane and of tricyclo[4.1.0.02,7]heptane (1976) (36)
- THE OXIDATION OF AROMATIC ALDEHYDES BY CHROMYL ACETATE (1964) (36)
- Origin of the Acidity of Enols and Carboxylic Acids (1996) (35)
- Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate. (2002) (35)
- The effects of conformation and solvation on optical rotation: substituted epoxides. (2008) (35)
- Electronic states of organic molecules. 6. Analysis of infrared intensities. The hybrid orbital rehybridization model. Charge distribution in molecules (1978) (35)
- The benzene ground state potential surface. V. Criteria for theoretical modeling of the B2u harmonic force field (1990) (35)
- Rotational barriers: Part 3. 2-Haloethanols (1988) (34)
- The Mechanisms of Permanganate Oxidation. II. The Oxidation of Formate Ion (1956) (34)
- Conformational Studies in the Cyclohexane Series. 3. The Dihalocyclohexanes (1999) (34)
- On the Strain Energy in Cyclopropene and the Heat of Formation of the C3H3+Ion (1962) (34)
- Isotopic perturbation of resonance. Carbon-13 nuclear magnetic resonance of 2-deuterio-2-bicyclo[2.1.1]hexyl cation (1977) (34)
- Structures and charge distributions in alkoxide ions (1990) (34)
- Barriers to rotation adjacent to double bonds. 2. n-Propyl versus isopropyl groups. (1986) (33)
- Enthalpies of hydration of alkenes. 4. Formation of acyclic tert-alcohols (1991) (33)
- ELECTROPHILIC CLEAVAGE OF CYCLOPROPANES. ACETOLYSIS OF ALKYLCYCLOPROPANES (1985) (32)
- Substituent Effects. 6. Heterosubstituted Allyl Radicals. Comparison with Substituted Allyl Cations and Anions (1995) (32)
- Calorimetric determination of the conformational enthalpy and entropy of 2-phenyl-1,3-dioxane. Effectively free rotation of an equatorial 2-phenyl group. Conformational equilibriums in 2,2-disubstituted 1,3-dioxanes (1978) (32)
- Infrared intensities: cyclohexane. A molecular force field and dipole moment derivatives (1985) (32)
- Comparison of CIS- and EOM-CCSD-calculated adiabatic excited-state structures. Changes in charge density on going to adiabatic excited states. (2005) (32)
- Carbanions 2. Intramolecular Interactions in Carbanions Stabilized by Carbonyl, Cyano, Isocyano, and Nitro Groups (1995) (31)
- Oxidation Mechanisms. (1964) (31)
- Conformational Equilibration among 1,3-Dihalocyclobutanes1 (1966) (31)
- 1,3-Shifts. IV. The Kinetics of the Thermal Rearrangement of α-Phenethyl Chlorocarbonates1 (1955) (31)
- Temperature dependence of optical rotation: α-pinene, β-pinene pinane, camphene, camphor and fenchone (2004) (31)
- On the mechanism of the oxidation of hydrocarbons with chromic acid and chromyl chloride (1964) (31)
- Methyl rotational barriers in amides and thioamides. (2002) (31)
- Low temperature 13C NMR magnetic resonance in solids 4. Cyclopropane, bicyclo[1.1.0]butane and [1.1.1] propellane (1985) (30)
- New vibrational constants for pyridine from low-temperature and high-resolution infrared spectra (1986) (30)
- Insights on the origin of the unusually large specific rotation of (1S,4S)-norbornenone. (2014) (30)
- Tricyclo[4.2.0.01,4]octane (1980) (30)
- 1,3-Shifts. V. The Intermolecular Nature of Some 1,3-Shifts (1957) (30)
- The infrared absorption spectrum of a supersonic expansion of methyl chloride (1983) (29)
- Tricyclo[3.2.1.01.5]octane. 3,2,1-Propellane (1972) (29)
- Infrared intensities. The methyl halides. Effect of substituents on charge distributions (1979) (29)
- 1,3-Shifts. III. The Kinetics of the Thermal Rearrangement of Phenyl Benzanilimino Ethers1 (1955) (29)
- Formation and Reactions of Bicyclo[1.1.1]pentyl-1 Cations (1994) (29)
- 1,2-Bridged cyclopropenes (1991) (29)
- Effect of Fluorine Substitution on the Energies of Small Ring Compounds (1998) (28)
- Direct Observation of Intermediates in the Chromic Acid Oxidation of Secondary Alcohols (1967) (28)
- Solvolysis of bicyclo[2.1.0]pentane-5-methyl and bicyclo[3.1.0(hexane-6-methyl tosylates (1968) (28)
- Formation and Thermal Decomposition of Bicyclo[1.1.0]butane-2-exo-d11 (1966) (28)
- SUBSTITUENT EFFECTS. 7. PHENYL DERIVATIVES. WHEN IS A FLUORINE A PI -DONOR? (1998) (28)
- Strain Energies of Small Ring Alkenes (1983) (27)
- Structures and energies of ions derived from bicyclo[1.1.1]pentane (1992) (27)
- ACETALDEHYDE : HARMONIC FREQUENCIES, FORCE FIELD, AND INFRARED INTENSITIES (1995) (27)
- Distorted geometries at carbon (1974) (26)
- Towards the accurate and efficient calculation of optical rotatory dispersion using augmented minimal basis sets. (2013) (26)
- Highly strained single and double bonds (1983) (26)
- Substituent effects on the acidity of weak acids. 3. Phenols and benzyl alcohols. (2003) (25)
- Mechanism of the ferricyanide oxidation of thiols (1968) (25)
- Vibrational Spectrum of Cyclopropene (1967) (25)
- Solvent effects on methyl transfer reactions. 2. The reaction of amines with trimethylsulfonium salts. (2001) (24)
- Structure, bonding and intramolecular interactions in tricyclo[4.2.2.22,5]dodeca-1,5-diene and related compounds (1984) (24)
- A vibrational force field for acetaldehyde (1984) (24)
- Correlation effects in EOM-CCSD for the excited states: evaluated by AIM localization index (LI) and delocalization index (DI). (2007) (24)
- Solvation and structural effects on the stability of 10-X-2 ate-complexes: a computational study. (2000) (24)
- Substituent effects on cyclobutyl and cyclopropylcarbinyl cations (1993) (24)
- Solvolytic reactivity of 1-chlorobicyclo[1.1.1]pentane (1967) (23)
- NMR Chemical Shifts. 2. Interpretation of the Carbon Chemical Shifts in Monocyclic Aromatic Compounds and Carbenes (1999) (23)
- Small Ring Bicyclo[n.m.0]alkanes (1968) (23)
- The benzene ground state potential surface. IV. Discrimination between multiple E1u force field solutions through infrared intensities (1989) (23)
- KINETICS AND THERMOCHEMISTRY OF THE REARRANGEMENT OF BENZVALENE TO BENZENE. AN ENERGY SUFFICIENT BUT NON-CHEMILUMINESCENT REACTION (1976) (23)
- Preparation and Diels-Alder reactions of the [n](1,4)naphthalenophanes. Isolation of a paddlane derivative containing the tricyclo[14.2.2.21,6]docosane ring system (1979) (23)
- Ring Expansion and Contraction of a Two-Carbon Bridged Spiropentane (1998) (23)
- Origin and consequences of the nonnuclear attractor in the ab initio electron density functions of dilithium (1990) (23)
- Effect of carbon-halogen bonds on nuclear magnetic resonance chemical shifts. 2. Proton and carbon nuclear magnetic resonance spectra of cyclobutyl halides (1977) (22)
- Heat of hydrogenation of a cis imine. An experimental and theoretical study (1993) (22)
- Intramolecular Nonbonded Attractive Interactions: 1-Substituted Propenes. (2009) (22)
- Formation of bicyclo[2.2.0]hexane derivatives by the ring contraction of bicyclo[3.2.0]heptanones (1979) (22)
- The Kinetics of the Permanganate Oxidation of Acetone1 (1965) (22)
- Enthalpies of hydration of alkenes. III: Cycloalkenes (1985) (22)
- Solvolysis of cis- and trans-fused bicyclo[4.2.0]octyl 7-tosylates (1970) (22)
- A tale of two carenes: intrinsic optical activity and large-amplitude nuclear displacement. (2012) (22)
- 19F NMR chemical shifts. 1. Aliphatic fluorides. (2001) (22)
- Theoretical investigation of the rotational barrier in allyl and 1,1,3,3-tetramethylallyl ions (1993) (21)
- Chiroptical properties of 2-chloropropionitrile. (2005) (21)
- Enthalpies of hydration of alkenes. 1. The n-hexenes (1981) (21)
- Substituent effects. 3. A comparison of ethyl, vinyl, isopropyl, and cyclopropyl derivatives (1992) (21)
- Solvent effects on the transition states for nucleophilic additions to substituted acetaldehydes (1992) (21)
- Permanganate oxidation of alkenes. Substituent and solvent effects. Difficulties with MP2 calculations. (2006) (21)
- Comparative study of anionic and radical cyclization for the preparation of 1,3-dimethylindans: highly stereoselective preparation of cis-1,3-disubstituted indans via intramolecular carbolithiation. (2002) (21)
- 1,3-Shifts. II. The Stereochemistry of the Rearrangement of α-Alkoxystyrenes1 (1955) (20)
- Nature of the 2-bicyclo[2.1.1]hexyl cation (1973) (20)
- Resonance interactions in acyclic systems (1989) (20)
- THE KINETIC ISOTOPE EFFECT IN THE PHOTOCHLORINATION OF METHANE (1963) (20)
- Reaction of 1,4-diiodonorbornane, 1,4-diiodobicyclo[2.2.2]octane, and 1,5-diiodobicyclo[3.2.1]octane with butyllithium. Convenient preparative routes to the [2.2.2]- and [3.2.1]propellanes (1977) (20)
- Barriers to rotation adjacent to double bonds. 4. Effect of basis set on structures, and of electron correlation on relative energies (1988) (20)
- Azines. Effect of basis set on calculated vibrational frequencies, infrared intensities and Raman intensities (1990) (20)
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- Chiral diamines. Part 3: Effect of ligand structure on the enantioselective deprotonation of N-Boc-pyrrolidine with i-PrLi: a computational comparison of (−)-sparteine and (S,S)-1,2-bis(N,N-dimethylamino)cyclohexane (2000) (14)
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- Rotamers of phenyl substituted 1,3-dioxanes and tetrahydropyrans: importance of CH⋯O Coulombic interactions☆ (2015) (1)
- Comparison of density functional theory models' ability to reproduce experimental 13C-NMR shielding values (1999) (1)
- Butadiene. Part 2. Examination of the Energetic Preference for Coplanarity of Double Bonds. Comparison of Butadiene, Acrolein, and Vinylamine (1991) (1)
- 2‐Substituted Bicyclo(1.1.1)pentanes. (2010) (1)
- ENTHALPIES OF ACETOLYSIS OF TRICYCLO(3.2.1.01,5)OCTANE ((3.2.1)PROPELLANE) AND 1,3-DEHYDROADAMANTANE (1979) (1)
- Charge Distribution in Electronically Excited States (2001) (1)
- Relationship between Rotational Barriers and Charge Shifts. (2019) (1)
- Advances in Alicyclic Chemistry. Vol. 1. Harold Hart and G. J. Karabatsos, Eds. Academic Press, New York, 1966. 405 pp., illus. $16.50 (1967) (1)
- ELECTROPHILIC CLEAVAGE OF CYCLOPROPANES. ACETOLYSIS OF BICYCLO(2.1.0)PENTANE AND BICYCLO(3.1.0)HEXANE (1985) (1)
- Synthesis, Reactions, and Structural Studies of Two‐Carbon Bridged Spiropentanes. (1998) (1)
- Substituent Effects. Part 4. Nature of Substituent Effects at Carbonyl Groups (2010) (0)
- PREPARATION AND DIELS-ALDER REACTIONS OF THE (N)(1,4)NAPHTHALENOPHANES. ISOLATION OF A PADDLANE DERIVATIVE CONTAINING THE TRICYCLO(14.2.2.21,6)DOCOSANE RING SYSTEM (1980) (0)
- [1.1.1]Propellane: Reaction with Free Radicals. (1986) (0)
- Substituent Effects. Part 1. Methyl Derivatives (1991) (0)
- Planning Committee for a National Resource for Computation in Chemistry. Final report, October 1, 1974--June 30, 1977 (1978) (0)
- Energies of organic compounds. [Polyoxygenated methanes, ketals, orthoesters, cyclopropane derivatives] (1980) (0)
- NATUR DES BICYCLO(2,1,1)HEXYL-KATIONS (1973) (0)
- V1, Rotate: [1.1.1]Propellane Prepared to Takeoff (2020) (0)
- Geometry of the Transition State of the Decarbonylation of Bicyclo(2.2.1)hepta-2,5-dien-7-one. Experimental and ab initio Theoretical Studies. (1989) (0)
- Bridged Spiropentanes: Ring Expansion. (1995) (0)
- Organic Chemistry: Oxidation Mechanisms . Ross Stewart. Benjamin, New York, 1964. xi + 179 pp. $7.50. (1964) (0)
- THE ELECTRONIC EXCITATION SPECTRUM OF BICYCLO[1.1.0] BUTANE (1972) (0)
- Conformational Studies in the Cyclohexane Series. Part 2. Phenylcyclohexane and 1-Methyl-1-phenylcyclohexane. (2000) (0)
- X-RAY CRYSTAL STRUCTURE OF 1,5-DIBROMOTETRACYCLO(4.2.2.2.2,502,6)DODECANE (1982) (0)
- CAVITY RING-DOWN POLARIMETRY (CRDP): RECENT ADVANCES AND NEW MEASUREMENTS (2003) (0)
- Resonance Interactions in Acyclic Systems. Part 2. Y-Conjugated Anions and Cations (1990) (0)
- Atoms in Molecular Environments (1990) (0)
- INVESTIGATION OF THE CHIRO-OPTICAL RESPONSE EVOKED FROM MODEL ORGANIC COMPOUNDS IN THE LIQUID AND VAPOR PHASES (2004) (0)
- ENTHALPIES OF FORMATION OF CIS- AND TRANS-1,2-DIETHYLCYCLOPROPANE AND CIS- AND TRANS-BICYCLO(6.1.0)NONANE. STRUCTURAL EFFECTS ON ENERGIES OF CYCLOPROPANE RINGS (1984) (0)
- 1,2-Bridged Cyclopropenes. (1992) (0)
- Theoretical Analysis of Hydrocarbon Properties. Part 1. Bonds, Structures, Charge Concentrations, and Charge Relaxations. (1987) (0)
- Barriers to Rotation Adjacent to Double Bonds. Part 5. Remote Substituent Effects on the Syn/Skew Energy Difference for 1-Butene. (1988) (0)
- IR Intensities: Bicyclo(1.1.1)pentane. A Normal-Coordinate Analysis and Comparison with (1.1.1)Propellane. (2010) (0)
- BICYCLO(1,1,1)PENTAN-DERIVATE (1970) (0)
- Synthesis and Properties of Bicyclic Small Ring Compounds (1972) (0)
- Halogen–Halogen Nonbonded Interactions (2021) (0)
- EFFECT OF ALPHA SUBSTITUTION ON THE SOLVOLYSIS OF BICYCLO(3.1.1)HEPTYL-6 AND BICYCLO(3.2.0)HEPTYL-6 DERIVATIVES (1974) (0)
- CONFORMATIONAL AND SOLVENT EFFECTS ON OPTICAL ROTATION: SUBSTITUTED EPOXIDES (2006) (0)
- Induced Oxidation (Jorissen, W. P.) (1960) (0)
- Enthalpies of Hydration of Alkenes. Part 3. Cycloalkenes. (1986) (0)
- THERMOCHEMICAL STUDIES OF CARBONYL REACTIONS. 2. STERIC EFFECTS IN ACETAL AND D KETAL HYDROLYSIS (1981) (0)
- Kinetics of the Thermolysis of (n.2.2)Propellanes and Related Compounds. Mechanism of the Thermolysis of Bicyclo(2.2.0)hexanes. (1990) (0)
- Energies of organic compounds. Technical progress report. [Ketals, orthoesters, norbonyl ketals] (1981) (0)
- BICYCLO(3.1.0)HEX-(1,5)-ENE AND BICYCLO(4.1.0)HEPT-(1,6)-ENE (1983) (0)
- Synthesis and Chemistry of Bicyclo(4.1.0)hept-1,6-ene. (1996) (0)
- Thermal Rearrangements of Spiro (0)
- Rotational Barriers. Part 4. Dimethoxymethane. The Anomeric Effect Revisited (1989) (0)
- CHIROPTICAL SPECTROSCOPY IN THE VAPOR PHASE (2011) (0)
- Acidity of Nitrous and Nitric Acids. (1989) (0)
- PREFERRED CONFORMATION OF THE PHENYL RING IN 2-PHENYL-1,3-DIOXANES (1977) (0)
- Formation of (1.1.1)Propellane by Nucleophilic Attack on 1,3‐ Diiodobicyclo(1.1.1)pentane. Unrearranged Carbocation Intermediates in the Reaction of (1.1.1)Propellane with Electrophiles. (1992) (0)
- PHOTOCHEMICAL TRANSFORMATIONS OF TRICYCLO(4.2.2.22,5)DODECA-1,5-DIENE (1985) (0)
- THERMOLYSIS OF THE (N.2.2)PROPELLANES. MECHANISMS FOR THE THERMOLYSIS OF BICYCLO(2.2.0)HEXANES (1982) (0)
- Techniques in Organic Chemistry: Applications of NMR Spectroscopy in Organic Chemistry: Illustrations from the Steroid Field . Norman S. Bhacca and Dudley H. Williams. Holden-Day, San Francisco, 1964. x + 198 pp. Illus. $7.95. (1965) (0)
- Acidity of (Z)- and (E)-Methyl Acetates: Relationship to Meldrum′s Acid (1988) (0)
- REACTION OF 1,4-DIIODONORBORNANE, 1,4-DIIODOBICYCLO(2.2.2)OCTANE, AND 1,5-DIIODOBICYCLO(3.2.1)OCTANE WITH BUTYLLITHIUM. CONVENIENT PREPARATIVE ROUTES TO THE (2.2.2)- AND (3.2.1)PROPELLANES (1977) (0)
- Butadiene. Part 3. Charge Distribution in Electronically Excited States (1994) (0)
- Rotational Barriers. Part 2. Energies of Alkane Rotamers. An Examination of Gauche Interactions. (1989) (0)
- ELECTRONIC STATES OF ORGANIC MOLECULES. 5. HIGH-RESOLUTION SPECTRUM (1977) (0)
- Low Temperature 13C NMR in Solids. Part 4. Cyclopropane, Bicyclo[1.1.0]butane and [1.1.1]Propellane. (1986) (0)
- Predominant Inversion of Configuration in an Intramolecular Carbene Addition to an Alkene. (1990) (0)
- Infrared Intensities: Cyclobutene. A Normal‐Coordinate Analysis and Comparison with Cyclopropene. (1993) (0)
- (1.1.1)Propellane: Reaction with Electron Deficient Alkenes and Alkynes. (1987) (0)
- Nitrogen-Containing Heterocycle Synthesis Initiated by Rh(III)-Catalyzed C−H Activation (2013) (0)
- Conformational Preferences for 1,2‐ and 1,4‐Difluorocyclohexane. (2006) (0)
- CAVITY RING-DOWN POLARIMETRY (CRDP): A NEW PROBE OF OPTICAL ACTIVITY IN RAREFIED MEDIA (2001) (0)
- A Mild Deoxygenation of Alcohols by Trialkylboranes-Air via Xanthate Esters (2005) (0)
- Mechanismen der Chromsäure‐Oxydation (1962) (0)
- Letter from Kenneth B. Wiberg, Journal of the American Chemical Society to Joshua Lederberg (1969) (0)
- THE INFRARED AND RAMAN SPECTRA OF CYCLOPROPENE (1955) (0)
- NMR Chemical Shifts. Part 3. A Comparison of Acetylene, Allene, and the Higher Cumulenes. (2000) (0)
- Σ AND Π COMPONENTS OF SUBSTITUENT EFFECTS IN SATURATED SYSTEMS. MONOSUBSTITUTED METHANES (1979) (0)
- Cyclobutane - Physical Properties and Theoretical Studies (2007) (0)
- Lactones. Part 3. A Comparison of the Basicities of Lactones and Esters. (1992) (0)
- Formation and Reactions of 1-Lithiobicyclo(1.1.1)pentane (V). (1988) (0)
- Structures and Energies of the Tricyclo[4.1.0.01,3]heptanes and the Tetracyclo[4.2.1.02,9.05,9]nonanes. (1986) (0)
- Theoretical Analysis of Hydrocarbon Properties. Part 2. Additivity of Group Properties and the Origin of Strain Energy. (1987) (0)
- Butadiene. Part 1. A Normal Coordinate Analysis and IR Intensities. Structure of the Second Rotamer (1990) (0)
- Antiaromaticity in Monocyclic Conjugated Carbon Rings (2001) (0)
- Unsymmetrical allyl cations in the solvolysis of cycloalkenyl 3,5-dinitrobenzoates (1974) (0)
- Heats of Reduction of Carbonyl Compounds (1997) (0)
- 5-SUBSTITUIERTE BICYCLO(2,1,1)HEXENE (1973) (0)
- Excited States of Carbonyl Compounds. Part 1. Formaldehyde and Acetaldehyde (1993) (0)
- OXIDATION OF ALDEHYDES BY CHROMIUM(VI) AND BY CHROMIUM(V) IN 96 PERCENT ACETIC ACID (1974) (0)
- Conformational Studies in the Cyclohexane Series. Part 3. The Dihalocyclohexanes. (2000) (0)
- Structures, Energies, and Modes of Interconversion of C4H+ 7 Ions (1989) (0)
- FORMATION OF BICYCLO(2.2.0)HEXANE DERIVATIVES BY THE RING CONTRACTION OF BICYCLO(3.2.0)HEPTANONES (1980) (0)
- Barriers to Rotation Adjacent to Double Bonds. Part 2. n-Propyl vs. Isopropyl Groups. (1987) (0)
- Thermochemical Studies of Carbonyl Compounds. Part 3. Enthalpies of Hydrolysis of Ortho Esters. (1986) (0)
- ELECTROCHEMICAL REDUCTION OF 1,3- AND 1,4-DIBROMIDES, EVIDENCE FOR A TWO-STEP PROCESS (1974) (0)
- Organic Compounds: Advances in Alicyclic Chemistry . Vol. 1. Harold Hart and G. J. Karabatsos, Eds. Academic Press, New York, 1966. 405 pp., illus. $16.50. (1967) (0)
- New Vibrational Constants for Pyridine from Low-Temperature and High-Resolution IR Spectra. (1986) (0)
- Energies of organic compounds. Progress report, September 1, 1976--June 30, 1977 (1977) (0)
- OPTICAL AND PHOTOELECTRON SPECTRA OF ENDOCYCLIC OLEFINS (1974) (0)
- TRANSITION METAL CATALYZED ISOMERIZATION OF SUBSTITUTED BICYCLO(2,1,0)PENTANES (1973) (0)
- Stereoselectivity of Cyclization of Substituted 5‐Hexen‐1‐yllithiums: Regiospecific and Highly Stereoselective Insertion of an Unactivated Alkene into a C‐Li Bond. (1991) (0)
- IR Intensities: Bicyclo(1.1.0)butane. A Normal Coordinate Analysis and Comparison with Cyclopropane and (1.1.1)Propellane. (1990) (0)
- Energies and Conformations of Molecules. (1976) (0)
- FTIR SPECTRUM OF PYRIDINE IN A SUPERSONIC EXPANSION (1983) (0)
- The Reaction of a Bridged Spiropentane with Zeise′s Dimer, (PtCl2(C2H4))2. (1986) (0)
- Correction to Accuracy of Calculations of Heats of Reduction/Hydrogenation: Application to Some Small Ring Systems (2013) (0)
- Editorial - On Starting to Become a Chemist (1983) (0)
- Carbon‐Carbon Rotational Barriers in Butane, 1‐Butene, and 1,3‐ Butadiene (1997) (0)
- Mechanisms of Chromic Acid Oxidation (1962) (0)
- Energies of organic compounds. Technical progress report (1987) (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)
- METHYL INTERNAL ROTATION IN METHYL THIOLFORMATE $(HCOSCH_{3})$ (1999) (0)
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