Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide

J. L. Brédas; M. Dufey; J. G. Fripiat; J. M. Andre

doi:10.1080/00268978300102061

Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide

J. L. Brédas, M. Dufey, J. G. Fripiat, J. M. Andre

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17 Scopus citations

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.

Original language	English (US)
Pages (from-to)	1451-1460
Number of pages	10
Journal	Molecular Physics
Volume	49
Issue number	6
DOIs	https://doi.org/10.1080/00268978300102061
State	Published - Aug 20 1983
Externally published	Yes

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268978300102061

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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.",

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AU - Brédas, J. L.

AU - Dufey, M.

AU - Fripiat, J. G.

AU - Andre, J. M.

PY - 1983/8/20

Y1 - 1983/8/20

N2 - 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.

AB - 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.

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Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide

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