The primary pathway of toluene oxidation by H[O.sup.*]/[O.sup.*] was the H-abstraction from the methyl group, resulting in the production of a benzyl radical and then the formation of benzyl alcohol and/or benzaldehyde , which were further attacked by H[O.sup.*]/[O.sup.*] leading to benzoic acid followed by the opening of the aromatic ring [33-35].
Hart, "Formation of benzyl radicals by pulse radiolysis of toluene in aqueous solutions," The Journal of Physical Chemistry, vol.
The CVFF forcefield was augmented with new atom types, denoted as ccf for a carbon atom bonded to a free radical site (cf) and ccp corresponding to an aliphatic carbon bonded to an aromatic carbon (cp), to account for the formation of monomers via [Beta]-scission and the special stability of benzyl radicals. These atom types were equivalenced to the generic aliphatic carbon atom type (c) for all potential energy terms except bond stretching.