Study of Energies and Geometries of Dibenzo[a,h]pyrene, Its Epoxides and Related Compounds

Abstract

A conformational study of energies and geometries of stable compounds obtained from dibenzo[a,h]pyrene by enzymatic treatment with oxygen was carried out using the semiempirical AM1 quantum mechanical method. The energies of possible isomers are strongly dependent on the position occupied by the oxygen atom in the epoxides obtained from dibenzo[a,h]pyrene.