Theoretical investigation on atmospheric reaction of atomic O(3P) with acrylonitrile

The theoretical study has been performed on the mechanisms and kinetics for the O(3P) + CH2CHCN reaction. The reaction mechanism indicates that O(3P) addition to CC double bond to form the activated adducts IM1(OCH2CHCN) and c2-IM1(CH2CHOCN) over the low barriers of TS1 and c2-TS1. Additionally, direct hydrogen abstraction and O(3P) atom addition to C atom of CN group have been found. Multichannel Rice–Ramsperger–Kassel–Marcus theory are employed to calculate the overall and individual rate constants over a wide range of temperatures and pressures. The branching ratios indicate that P1(H + CHOCHCN) is the major product at 200–3000 K.