Corresponding orbital analysis of the optical activity of organic compounds. Importance of charge-transfer contributions to the optical activity of the nσ* transition of propylene sulphide

Abstract

A m.o. analysis of the static, dynamic and charge-transfer contributions to the optical activity of the 260 nm nσ* transition of propylene sulphide is presented. The discrimination between chromophoric and perturber units in the optically active molecule is based on the definition of corresponding and localized orbitals. The charge-transfer contributions are the most important in determining the optical activity of the nσ* transition; static and dynamic terms give negligible contributions.