DENSITY-FUNCTIONAL THEORY DERIVED INTERMEDIATES FROM THE OH INITIATEDATMOSPHERIC OXIDATION OF TOLUENE

A series of density functional based quantum mechanical calculations w ere carried out to identify potential intermediates produced by the OH addition initiated atmospheric photo-oxidation of toluene. The potent ial for formation was assessed based on the relative stabilities of th e assumed products. The calculations are consistent with OH addition o ccurring mainly at the ortho position, followed by addition of O-2 at the meta position and formation of a bridged structure across the 1-3 position. In addition, the calculations suggest that carbonyl compound s containing epoxide structures may form during the oxidation.