MOLCAO calculations on some sulphur-containing π-electron systems

Abstract

Pariser–Pople–Parr calculations are performed on a number of π-electron systems containing sulphur, oxygen, and nitrogen as heteroatoms. Results are compared with experimental u.v. spectra. It appears that sulphur can be treated as a ‘normal’ heteroatom also in those cases where there is no C–C conjugation at all (xanthates and thiocarbamates). VESCF calculations are also performed on some of the molecules investigated.