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The ozonization mechanism for polycyclic aromatic hydrocarbons and soot is investigated by quantum mechanical calculations carried out on molecular and periodic systems. The results suggest that both molecular and periodic simulations of the oxidation processes of these substrates involve only their internal positions, that is, they exclude the carbon atoms located along the perimeter of the platelet.

The spin density distributions and the oxidative functionalization that odd primary aromatic hydrocarbons (PAH) undergo as a result of ozone electrophilic attack are examined. The spin density patterns were found to be dependent on the size and shape of PAH.

The viability of some nitration pathways is investigated for benzene (B), naphthalene (N) and part pyrene (P). Findings rule out the possibility of direct nitration at room temperature and instead, NO3 and, even more easily, HO can form (pi)-demoralized nitroxy- or hydroxycyclohexadienyl radicals.