Abstract
A quantum chemical method for prediction of the specific bond of an aromatic hydrocarbon at which hydroxylation will occur most easily in liver microsomes is presented. The interaction energy changes of a binary system composed of an aromatic hydrocarbon and O2 caused by changes of the mutual spatial arrangement between the hydrocarbon and O2 were calculated by the CNDO/2 method. This method was applied to the hydroxylations of naphthalene, anthracene, phenanthrene, acenaphthylene, indene and 1, 2-dihydronaphthalene. In all cases, the theoretical predictions were found to coincide very well with the reported experimental results.
