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

A series of density functional based quantum mechanical calculations were carried out to identify potential intermediates produced by the OH addition initiated atmospheric photo-oxidation of toluene. The potential for formation was assessed based on the relative stabilities of the assumed products. The calculations are consistent with OH addition occurring 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 compounds containing epoxide structures may form during the oxidation.