Contributions of resonance, hybridization, and nonbonded interactions to the structure of butadiene

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

The electronic structure of some polyenes and aromatic molecules. VII. Bonds of fractional order by the molecular orbital method

1939 • 553 citations

Gaussian basis sets for the first and second row atoms

1970 • 497 citations

Ground states of molecules. XXVI. MINDO/3 calculations for hydrocarbons

1975 • 406 citations

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

1968 • 405 citations

A re-evaluation of conjugation and hyperconjugation: The effects of changes in hybridisation on carbon bonds

1959 • 313 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

Determination of the torsional potential function of 1,3-butadiene

1975 • 169 citations

The Molecular Structure of 1,3,5,7-Cyclo-octatetraene.

1966 • 104 citations

Conjugation and non-bonded interaction

1963 • 93 citations

Bond lengths and bond energies in conjugation and hyperconjugation

1959 • 91 citations

Conformational analysis of 1,3-butadiene

1973 • 79 citations

On inferences of bond character from bond length; the important role of nonbonded interactions

1962 • 71 citations

Microwave Studies of Butadiene Derivatives. I. Spectrum of Fluoroprene

1962 • 68 citations

Ground states of conjugated molecules XVI. Treatment of hydrocarbons by l.c.a.o. s.c.f. m.o

1970 • 62 citations

Molecular Structure of Ethane. Comparison of the Structure Parameters of CH3CD3 in the Torsionally Excited State and in the Ground State

1973 • 51 citations

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

1972 • 48 citations

Molecular orbital studies of conformers and the barrier to internal rotation in 1,3-butadiene

1973 • 38 citations

TWO CHEMICAL DETERMINATIONS OF THE POPULATION OF CONFORMATIONS IN 1,3-BUTADIENE

1961 • 38 citations

On the internal rotation in 1,3-butadiene

1972 • 32 citations

Quantenchemische Berechnungen zur Molekülstruktur konjugierter Verbindungen. III.. Vergleichende π‐ und Allvalenzelektronen‐MO‐Berechnungen an Butadien‐(1,3), Glyoxal und Biphenyl

1974 • 27 citations

An ab initio SCF study of conformational isomerism in HNO2

1976 • 25 citations

Polarity of 1,3-butadiene, 2,3-dichloro-1,3-butadiene, and their van der Waals adducts with ethylene

1973 • 20 citations

The proton magnetic resonance spectrum of 1,3-butadiene oriented in a nematic mesophase

1972 • 18 citations

Small gaussian basis sets in ab initio calculations

1971 • 16 citations

Interatomic distances in non-aromatic hydrocarbons in the light of hybridization theory

1965 • 13 citations

Calculation of C==C and C--F Bond Lengths in CH2==CH2, CH2==CHF, cis-CHF==CHF, and CH2==CF2.

1973 • 12 citations