Non-empirical molecular orbital calculations related to aromatic and heteroaromatic systems

Abstract

A large program of ab initio MO studies of conjugated molecules has been completed. A major point of interest was the molecular geometry in a number of planar and non-planar cases. The method was first applied to small molecules of known geometry, and then to large systems including cyclo-octatetraene, the longer annulenes, and various 7- and 9- membered ring heterocycles