Theoretical study of substituent effects on the acidity of the methyl group: Structure of anions CH₂X⁻

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

1972 • 14,428 citations

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

1971 • 9,621 citations

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

1934 • 6,923 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

An Appraisal of Valence-bond Structures and Hybridization in Compounds of the First-row elements.

1961 • 1,467 citations

Equilibrium acidities of carbon acids. VI. Establishment of an absolute scale of acidities in dimethyl sulfoxide solution

1975 • 544 citations

Molecular orbital theory of the electronic structure of organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbons

1971 • 405 citations

An Introduction to physical organic chemistry

1969 • 365 citations

Scale of acidities in the gas phase from methanol to phenol

1979 • 330 citations

Microwave Spectrum and Molecular Structure of Formamide

1960 • 329 citations

Pyramidal Inversion

1970 • 282 citations

An introduction to physical organic chemistry

1968 • 263 citations

Electronic Structure and Inversion Barrier of Ammonia

1970 • 213 citations

Stereoelectronic effects. 5. Stereoelectronic properties, stereospecificity, and stabilization of .alpha.-oxa and .alpha.-thia carbanions

1976 • 154 citations

Irrelevance of d-orbital conjugation. I. .alpha.-Thiocarbanion. Comparative quantum chemical study of the static and dynamic properties and proton affinities of carbanions adjacent to oxygen and to sulfur

1975 • 115 citations

A theoretical study of the Edward–Lemieux effect (the anomeric effect). The stereochemical requirements of adjacent electron pairs and polar bonds

1971 • 113 citations

Theoretical Study on the Proton Affinity of Small Molecules Using Gaussian Basis Sets in the LCAO–MO–SCF Framework

1968 • 103 citations

Relation of core-level binding energy shifts to proton affinity and Lewis basicity

1974 • 100 citations

Microwave spectrum of nitramide

1963 • 91 citations

Electrophilic Substitution at Saturated Carbon. XXXI. Effects of Attached Second-Row Elements on the Rates of Nitrogen Inversion in Aziridines

1967 • 84 citations

Ab initio SCF-MO calculations of thiomethyl anion. Polarization in stabilization of carbanions

1975 • 80 citations

Nuclear Magnetic Resonance Spectroscopy. Magnetic Nonequivalence Due to Slow Inversion in Amines¹

1965 • 79 citations

Microwave spectrum and nonplanarity of cyanamide

1962 • 72 citations

Gas-phase acidities of amines

1971 • 69 citations

Ab-initio calculations on small hydrides including electron correlation

1973 • 66 citations

Vinyl alcohol. A stable molecule

1977 • 65 citations

Structures of simple anions from ab initio molecular orbital calculations

1976 • 64 citations

Equilibrium ion pair acidities of dithianes in cyclohexylamine

1975 • 63 citations

Acidities and basicities of carboxylic acids. Correlations between core-ionization energies, proton affinities, and gas-phase acidities

1978 • 59 citations

Model for proton affinities and inner-shell electron binding energies based on the Hellmann-Feynman theorem

1974 • 59 citations

Intrinsic acidities of carbon and nitrogen acids measured by gas phase proton transfer equilibriums. Substituent effects on the stabilities of gas phase carbanions and nitrogen anions

1976 • 58 citations

The methyl inductive effect on acid-base strengths

1970 • 54 citations

A Hartree-Fock SCF calculation of the activation energies for two SN2 reactions

1971 • 54 citations

Absolute gas-phase acidities of CH₃NH₂, C₂H₅NH₂, (CH₃)₂ NH, and (CH₃)₃N

1976 • 51 citations

Ab initio molecular orbital calculations on anions. Determination of gas phase acidities

1974 • 41 citations

A nonempirical molecular orbital study on the acidity of the carbon–hydrogen bond

1977 • 40 citations

Configuration Interaction Wavefunctions and Computed Inversion Barriers for NH3 and CH3−

1972 • 37 citations

Gas-phase acidities of amines

1969 • 33 citations

Ab initio SCF treatment of allyl anion and distorted propenyl anions

1978 • 32 citations

A Hartree—Fock study of the methyl anion and its inversion potential surface: Use of an augmented basis set for this species

1973 • 30 citations

Barriers to Rotation and Inversion

1977 • 27 citations

Experimental and theoretical studies of proton removal from propene

1978 • 26 citations

SCF wavefunction for the ground state of CN− and the change of the correlation energy in some simple protonation processes

1969 • 25 citations

Intrinsic acidities of ketones and aldehydes. Bond dissociation energies and electron affinities

1977 • 24 citations

Effects of alkyl groups on acidities and basicities in the gas phase. An ab initio molecular orbital study

1975 • 24 citations

Structure and electronic properties of the nitromethyl anion, nitromethane and aci-nitromethane

1975 • 24 citations

SCF MO calculations of nitromethane and nitromethyl anion

1978 • 23 citations

A theoretical study on the stereochemistry and protonation of ⁻:CH₂—NO₂

1976 • 23 citations

Ab Initio versus CNDO barrier calculations

1971 • 23 citations

The Structure of Acetaldehyde Enolate Anion

1975 • 23 citations

On the conformational dependence of secondary .beta.-deuterium isotope effects

1979 • 22 citations

The gauche Effect. A Theoretical Study of the Topomerization (Degenerate Racemization) and Tautomerization of Methoxide Ion Tautomer

1973 • 22 citations

Alkyl substituent effects on gas-phase acidities. Influence of hybridization

1971 • 21 citations

Equilibrium acidities of carbon acids. III. Carbon acids in the membrane series

1974 • 21 citations

The relationship between substituent effects on energy and on charge from ab initio molecular orbital theory

1977 • 21 citations

An ab initio molecular orbital study of the deprotonation of amines

1978 • 19 citations

Ab initio calculations of the acidities of some alcohols and hydrocarbons

1970 • 13 citations

Organic anions. Part 5. On the nature of the prop-2-ynyl/allenyl anion

1978 • 12 citations

.sigma. and .pi. Components of substituent effects in saturated systems. Monosubstituted methanes

1979 • 7 citations

Ab initio Gaussian calculations on the CH3 and CH2F anions

1979 • 7 citations

Molecular Anions

1977 • 6 citations