Semiempirical SCF-MO study of the molecular and electronic structures of radicals derived from thiols, sulphides, and disulphides

Abstract

Molecular and electronic structures have been calculated, using the MNDO method, for a range of radical species, but particularly cation radicals, derived from a number of simple thiols, sulphides, and disulphides. The calculations on the disulphur neutral radicals, alternatively formulated as RSS˙ or RSSR₂˙, lend support to the RSSR₂˙ formulation and effectively exclude the alternative RSS˙.