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

Abstract

A DFT study on the reactions between CH3C(O)O2 and HO2 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 CH3C(O)O2H and triplet O2 molecule. The CH3C(O)O2H can further convert into CH3C(O)O and HO radicals.