AN MO STUDY OF DIMETHYL MONO-, DI-, AND TRISULFIDES.
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Date
1965
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
LCAO-MO calculations have been performed on mono-, di-, and trisulfide following attitudes similar to those of Wolfsberg and Helmholtz. The calculations were performed with and without the inclusion of 3d and 4s orbitals in an effort to ascertain information relative to their role in bonding in both ground and excited states. The effects of variation of the dihedral angle in the disulfide and cis-trans isomerization in the trisulfide were also investigated. The results are compared with spectral data.
Description
Author Institution: Department of Chemistry, Louisiana State University