Density functional theory study of the reaction paths of reactions of CH_3C(O)O_2 radicals with HO_2 in the gas phase

Acetyl peroxyradicals play a major roleinthe at-mospheric degradation of organic compounds .In pol-luted atmospheres ,the reaction between CH3C(O)O2radical and NO2forms the well-known PAN(peroxy-acetyl nitrate , CH3C(O)OONO2) ,an i mportant or-ganic contributor to photochemical smog.Inless pol-luted atmospheres ,the reactions between CH3C(O)O2and HO2radicals become critical as NOxlevels maybe low1 ,2]. Niki et al . were the first to examine thereactions of CH3C(O)O2with HO2radic…

Density functional theory study of the reaction paths of reactions of CH3C(O)O2 radicals with HO2 in the gas phase

A DFT study on the reactions between CH__3C(O)O__2 and HO__2 radicals has been carried out. It is suggested that both the triplet and singlet potential surfaces involve a complex mechanism with the formation of loosely bound intermediate complexes of reactants and products. The reaction prefers to occur on the triplet surface to produce peracetic acid (CH__3C(O)O__2H) and triplet O__2 molecule. The CH__3C(O)O__2H can further convert into CH__3C(O)O and HO radicals.