Ab initio studies of structural features not easily amenable to experiment: 9. molecular structure and conformational analysis of hydrazine and methyl‐hydrazine
- 1 January 1980
- journal article
- research article
- Published by Wiley in Bulletin des Sociétés Chimiques Belges
- Vol. 89 (9) , 737-742
- https://doi.org/10.1002/bscb.19800890906
Abstract
The geometries of three conformations of methyl hydrazine were refined without constraints by ab initio calculations on the 4–21 G level using Pulay's force method and our normal coordinate force relaxation procedure. The most stable conformation is one in which the C‐N bond can interact with the adjacent lone pair on nitrogen. A large number of the structural details calculated are in complete agreement with qualitative predictions based on the anomeric orbital interaction model for organic systems with electron lone pairs.Keywords
This publication has 8 references indexed in Scilit:
- Structure determination of 1-butene by gas electron diffraction, microwave spectroscopy, molecular mechanics, and molecular orbital constrained electron diffractionJournal of the American Chemical Society, 1980
- Molecular orbital constrained electron diffraction studies. Conformational behavior of 1,2-dimethylhydrazineJournal of the American Chemical Society, 1979
- Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivativesJournal of the American Chemical Society, 1979
- Ab initio equilibrium geometry and conformational analysis of acetamideJournal of Molecular Structure, 1979
- Investigations concerning the apparent contradiction between the microwave structure and the ab initio calculations of glycineJournal of the American Chemical Society, 1978
- Normal coordinate ab initio force relaxationChemical Physics Letters, 1978
- Microwave Spectrum of Methylhydrazine; Rotational Isomerism, Internal Motions, Dipole Moments, and Quadrupole Coupling ConstantsThe Journal of Chemical Physics, 1970
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969