Determination of the molecular structure of the bay-region epoxides of benzo(a)pyrene by a force-field calculation

Abstract

Allinger's Force-Field Program, MMP1, has been used to determine the structure of two conformers of the bay-region epoxide of benzo(a)pyrene (BP). Comparison is made with a recent x-ray structural determination of the anti-diequatorial diol-epoxide of BP. Some interesting structural features arising from steric crowding in the bay region are discussed.