Computational studies on the reactions of the peroxy radical CF3OCH2O2 with HO2 and NO

Computational studies on the reactions of the peroxy radical, CF3OCH2O2, with the species HO2 and NO in the gas-phase are carried out, using ab initio and density functional theory methods. Formation of CF3OCH2OOH, through the attractive triplet state, is shown to be the dominant pathway in the reaction with HO2. The coupling with NO leads primarily to CF3OCH2O and NO2 through the decomposition of the association nitrite minimum CF3OCH2OONO. The...