STO-3G MO calculations on structures and internal rotational barriers of phenol, benzoyl X(X = H, F, CH3, CN, OCH3), acetyl fluoride, acetyl cyanide, and carbonyl cyanide
- 1 September 1982
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 89 (1-2) , 93-101
- https://doi.org/10.1016/0166-1280(82)80156-5
Abstract
No abstract availableThis publication has 25 references indexed in Scilit:
- Deuteron quadrupole coupling in hydrogen bonded systems. IV. Deuteron quadrupole coupling in substituted phenolsThe Journal of Chemical Physics, 1981
- Possibility of .pi.-electron donation by the electron-withdrawing substituents CN, CHO, CF3, and +NH3Journal of the American Chemical Society, 1980
- The structure and intramolecular motion of benzaldehyde as studied on the basis of proton spectra with13C satellites of the oriented moleculeMagnetic Resonance in Chemistry, 1980
- Conformational behaviour of organic carbonyl compounds. Part 1. A molecular orbital approach to the study of internal rotation in conjugated aldehydes and ketonesJournal of the Chemical Society, Perkin Transactions 2, 1979
- Barriers to internal rotation in benzoyl cyanide and benzoyl halidesJournal of the Chemical Society, Chemical Communications, 1979
- Anisole, acetophenone and benzoic acid methyl ester oriented in a nematic phase: Structure and internal motionMagnetic Resonance in Chemistry, 1977
- The crystal structure of acetophenone at 154 KActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1973
- Molecular orbital theory of the electronic structure of organic compounds. XII. Conformations, stabilities, and charge distributions in monosubstituted benzenesJournal of the American Chemical Society, 1972
- Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole momentsJournal of the American Chemical Society, 1967
- Torsional frequencies in the far infrared—V. Torsions around the CC signle bond in some benzaldehydes, furfural, and related compoundsSpectrochimica Acta Part A: Molecular Spectroscopy, 1967