Etude conformationnelle dans l'approximation CNDO/BW: barrière de rotation interne de petites molécules organiques

Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

1966 • 1,906 citations

Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures

1965 • 1,701 citations

Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diazines

1968 • 1,273 citations

Electronegativity. I. Orbital Electronegativity of Neutral Atoms

1962 • 1,116 citations

Some remarks on the Pariser-Parr-Pople method

1964 • 1,007 citations

Average structures of butadiene, acrolein, and glyoxal determined by gas electron diffraction and spectroscopy

1968 • 405 citations

Ground states of .sigma.-bonded molecules. IX. MINDO [modified intermediate neglect of differential overlap]/2 method

1970 • 360 citations

The Methyl Alcohol Molecule and Its Microwave Spectrum

1953 • 335 citations

ELECTRONEGATIVITY. IV. ORBITAL ELECTRONEGATIVITIES OF THE NEUTRAL ATOMS OF THE PERIODS THREE A AND FOUR A AND OF POSITIVE IONS OF PERIODS ONE AND TWO

1963 • 266 citations

Direct Observation of the Infrared Torsional Spectrum of C2H6, CH3CD3, and C2D6

1968 • 265 citations

Molecular orbital theory of the electronic structure of organic compounds. IV. Internal rotation in hydrocarbons using a minimal Slater-type basis

1970 • 254 citations

Microwave Spectra of Molecules Exhibiting Internal Rotation. I. Propylene

1957 • 216 citations

Ground states of .sigma.-bonded molecules. X. Extension of the MINDO/2[modified intermediate negelect of differential overlap/2] method to compounds containing nitrogen and/or oxygen

1970 • 201 citations

Origin of Rotational Barriers. I. Many-Electron Molecular Orbital Wavefunctions for Ethane, Methyl Alcohol, and Hydrogen Peroxide

1967 • 189 citations

Thermodynamic Properties of Gaseous 1,3-Butadiene and the Normal Butenes above 25°C Equilibria in the System 1,3-Butadiene, n-Butenes, and n-Butane

1946 • 178 citations

Least-squares refinement of molecular structures from gaseous electron-diffraction sector-microphotometer data. III. Refinement of cyclopropane

1964 • 177 citations

Atomic parameters for semi-empirical SCF-LCAO-MO calculations

1967 • 167 citations

Ab Initio Calculations of the Barriers to Internal Rotation of CH3CH3, CH3NH2, CH3OH, N2H4, H2O2, and NH2OH

1967 • 147 citations

Semi-empirical all valence electrons SCF-MO-CNDO theory

1968 • 129 citations

Optics and Spectroscopy

1961 • 118 citations

Failure of the CNDO/2 method to predict the barriers and conformations in some conjugated systems

1971 • 116 citations

Molecular orbital study of internal rotation

1969 • 112 citations

A reparametrization of the CNDO method I. Hydrocarbons

1969 • 107 citations

Ab Initio SCF MO and CI Studies of the Electronic States of Butadiene

1968 • 97 citations

Internal Motions of Hydrazine

1963 • 93 citations

LCAO-SCF Computations for Ethylene

1968 • 93 citations

Internal Rotation Barriers for Hydrazine and Hydroxylamine from Ab Initio LCAO—MO—SCF Wavefunctions

1967 • 90 citations

Internal rotation in some organic molecules containing methyl, amino, hydroxyl, and formyl groups

1972 • 89 citations

Theoretical Study of the Rotational Barriers of Allene, Ethylene, and Related Systems

1968 • 62 citations

Ab initio SCF and CI calculations on the barrier to internal rotation of 1,3-butadiene

1972 • 48 citations

Ground states of .sigma.-bonded molecules. XV. Barriers to rotation about carbon-carbon bonds

1972 • 45 citations

Quantum mechanical calculations on barriers to internal rotation

1966 • 39 citations

Ab initio calculation of cis-trans isomerization in glyoxal

1972 • 37 citations

Nitric Oxide Catalyzed Cis-Trans Isomerization of Dideuteroethylene

1955 • 32 citations

A theoretical study of the electronic structure and conformation of glyoxal

1971 • 29 citations

Study of the Electronic Structure of Molecules. XIII. Bond Energy Analysis for the Ethane Molecule

1971 • 29 citations

Ab initio calculation of the barrier to internal rotation in propylene using a Guassian basis self-consistent field wave function

1969 • 27 citations

Vibration-rotation bands of some polyatomic molecules

1949 • 25 citations

Ab Initio versus CNDO barrier calculations

1971 • 23 citations

Anomalous Energy Minima by Semiempirical Calculations

1972 • 10 citations

The Temperature Dependence of the Infrared Absorption Bands of Gaseous 1,3-Butadiene

1962 • 3 citations