Theoretical investigations on the atmospheric reaction of n-C3H7O2 with ClO radicals

As a key intermediate during propane oxidation, n-propyl peroxy radicals (n-C3H7O2) play significant roles in the atmosphere. In this study the reaction of n-C3H7O2 with chlorine monoxide ClO was studied using quantum chemistry methods. Result shows that addition-elimination, substitution and abstraction mechanisms were located on the singlet and triplet potential energy surfaces (PESs). On the singlet PES, the final products of C2H5CHO + HClO2 and C2H5CHOO + HOCl will be feasible with low or moderate barriers. While on the triplet PES all barriers are too high and can be negligible to the overall reaction. Moreover, it is presumed that the title reaction might be potential source of C2H5CHOO in the atmosphere, especially in the marine boundary layer (MBL) with high ClO concentrations.