Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide
- 1 January 1983
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 49 (6) , 1451-1460
- https://doi.org/10.1080/00268978300102061
Abstract
We present STO-3G and 4-31G ab initio SCF-LCAO-MO geometry optimizations on n-butane, ethyl methyl ether and ethyl methyl sulphide. For these three compounds we study and compare the evolution of the geometrical parameters upon internal rotation of the molecule around its central bond, that is from the trans to the gauche conformation, as well as the relative stabilities of the trans and gauche conformers and the barrier to the trans-gauche rotation.Keywords
This publication has 33 references indexed in Scilit:
- Optimization of equilibrium geometries and transition structuresJournal of Computational Chemistry, 1982
- Revised rs structures of three dialkyl ethersJournal of Molecular Structure, 1982
- Ab initio calculations of the rotational potential functions for propanol and ethyl methyl etherJournal of Computational Chemistry, 1980
- The torsional potential function for n‐butaneJournal of Computational Chemistry, 1980
- Analysis of the topological features of the conformational hypersurface of n-butaneJournal of the American Chemical Society, 1978
- Molecular Structure and Conformation of Ethyl Methyl Ether as Studied by Gas Electron DiffractionBulletin of the Chemical Society of Japan, 1978
- Molecular structure of n-butane: calculation of vibrational shrinkages and an electron diffraction re-investigationJournal of Molecular Structure, 1977
- Molecular orbital theory of the electronic structure of organic compounds. XVII. Internal rotation in 1,2-disubstituted ethanesJournal of the American Chemical Society, 1973
- Molecular orbital theory of the electronic structure of organic compounds. IV. Internal rotation in hydrocarbons using a minimal Slater-type basisJournal of the American Chemical Society, 1970
- Internal Rotation in ButaneThe Journal of Chemical Physics, 1968