Benzyl peroxy radical, formed during the atmospheric oxidation of toluene, reacts with nitrogen oxide radical to produce benzoxy radical. In this research, the formation of HONO from benzoxy radical and nitrogen dioxide was analyzed. Benzoxy radical (C7H8O) react with nitrogen dioxide (NO2) yield two different products: (1) benzaldehyde (C7H7O) + nitrous acid (HONO) and (2) benzyl nitrate. Geometry optimizations and vibrational frequency calculations are performed using two different methods (B3LYP and MP2) and two different basis sets (6-31+G* and aug-cc-pVDZ). Based on the calculated free energies, the product of benzoxy radical (C7H7O) + nitrous acid (HONO) was more stable than the product of benzyl nitrate.

Theoretical study of atmospheric reactions of benzoxy radical with nitrogen dioxide

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.