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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.
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 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.