The importance of d-orbitals in determining the ultraviolet spectra of cyclic organic sulphides

Abstract

Semi-empirical SCF (CNDO/2) theory is applied to a series of compounds containing either one or two sulphur atoms in 1,3-positions of saturated carbon rings. The u.v. spectra can only be accounted for if d-orbitals are included on the sulphur atoms. The degree to which d-orbitals participate in the ground and low-lying excited states of these molecules is discussed.