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• W2016828942 abstract "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." @default.
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• W2016828942 date "2015-01-01" @default.
• W2016828942 modified "2023-09-24" @default.
• W2016828942 title "Theoretical investigation on atmospheric reaction of atomic O(3P) with acrylonitrile" @default.
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• W2016828942 doi "https://doi.org/10.1016/j.comptc.2014.11.013" @default.
• W2016828942 hasPublicationYear "2015" @default.
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