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.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry