The kinetics and mechanisms associated with the atmospheric photooxidation of aromatic compounds emitted from anthropogenic sources are of seminal importance in the chemistry of the urban and regional atmosphere. Aromatic compounds readily react with hydroxyl radicals to lead to ozone and aerosol formation. However, over the years, difficulties have existed in unambiguously identifying the stable species formed. Thus, only 60-70% of the reacted carbon has been fully accounted for. This article summarizes the major advances that have been made towards elucidating the atmospheric chemistry of anthropogenic aromatic hydrocarbons using computational chemistry. In addition, the computational data are compared to experimental data, and areas for future advances in the community's understanding of aromatic reactions through the use of computational chemistry calculations are discussed.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry