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

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. The calculated results were compared with the available experimental observation. The possible secondary reactions were also studied. The formation mechanism of secondary pollutants from the OH-initiated reaction was also revealed.