Theoretical study on mechanism for NO3-initiated atmospheric oxidation of naphthalene

Polycyclic aromatic hydrocarbons (PAHs) are widespread and toxic pollutants. Naphthalene is the most abundant PAH found in polluted urban areas. In this Letter, we studied the mechanism for the NO3-initiated atmospheric oxidation reactions of naphthalene, using high-level molecular orbital theory. Geometries of the reactants, intermediates, transition states, and products have been optimized at the BB1K level with the 6-31+G(d, p) basis set. The single-point energy calculations have been carried out at the BB1K/6-311+G(3df, 2p) level. Several energetically favorable reaction pathways were revealed for the first time. The calculated results were compared with the available experimental observation.