Ab initio calculations of the molecular structures and the electronic properties of sulphur-containing compounds: Part I. Sulphido borons; RBS (R = H, CH 3, NH 2, OH, F and Cl)

Abstract

Results of ab initio SCF calculations on sulphido borons RBS (R = H, CH 3, NH 2, OH, F and Cl) are reported. Various molecular and electronic properties are computed using double zeta (DZ) and double zeta plus polarization function (DZ + P) basis sets. The geometries have been optimized by the gradient method using the DZ basis set. The effect of substituents is discussed in terms of the calculated properties.