THEORETICAL-STUDY OF THE STABILITIES AND GEOMETRIES OF BENZO[E]PYRENE, BENZO[E]PYRENE-9,10-OXIDE AND RELATED-COMPOUNDS

A conformational study, of the stabilities and geometries of benzo[e]p yrene, benzo[e]pyrene-9,10-oxide, benzo[e]pyrene-4,5-oxide, rans-9,10- dihydroxy-9,10-benzo[e]pyrene-9,10-oxide and trans-4,5-dihydroxy-4,5-b enzo[e]pyrene-4,5-oxide was carried out using two semiempirical method s of quantum chemistry (MNDO and AM 1). The MNDO method predicted a pl anar structure for the arenes and dihydrodiols except for the oxygen a tom which lies outside the plane, whereas AMI predicted a more planar conformation. Both methods predict a planar structure for benzo[e]pyre ne.