Study on Mechanism and Kinetics of the H2O-Abstraction Reactions Between C3H4 Isomers and •OH Radicals

Isomers of C 3 H 4 play an important role in various chemical environments.In combustion processes, the reactions of hydroxyl radicals with C 3 H 4 isomers are critical in the overall fuel oxidation system.In the present work, mechanism and rate constants of • OH radicals with allene (H 2 C═C═CH 2 + • OH → H 2 C═C═CH • + H 2 O) and propyne (CH 3 C≡CH + • OH → • CH 2 C≡CH + H 2 O) were calculated using the DFT/B3LYP and TST approaches.Results show that propyne reacts faster with • OH radical than allene at low and moderate temperatures (T ≤ 1000 K), opposite to the results at higher temperature regions.