Collect. Czech. Chem. Commun. 2001, 66, 631-640

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

Maria-Jesús J. Rioseras-Garcia and Jose-Maria Hernando-Huelmo*

Departamento de Química Física, Universidad de Valladolid, 47005 Valladolid, Spain


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.

Keywords: Oxidations; Dibenzo[a,h]pyrene; Dibenzo[a,h]pyrene epoxides; AM1 calculations; Semiempirical methods; Carcinogens.

References: 17 live references.