A computational investigation into the kinetics of NO + CH2CCH and its effect on NO reduction

A computational investigation into the kinetics of the NO + CH2CCH reaction is presented. The stationary points on the C3H3N1O1 potential energy surface are analyzed using the compound method ANL0, with key regions of the potential energy surface computed using multi-reference methods. The temperature and pressure-dependent rate constants are computed using the RRKM/Master Equation. The dominant bimolecular products are HCN + CH2CO, CH2CNH + CO, and CH3CN + CO. Additional calculations for the thermal decomposition of an unimolecular intermediate, isoxazole, are in excellent agreement with the available experimental data. The new rate constants are implemented in a detailed chemical kinetic mechanism for the oxidation of C2H4 by O-2 + NO. Analysis of a constant temperature, constant pressure batch reaction suggests that NO + CH2CCH could be an important pathway for both NO reduction and CH2CCH oxidation in reburn chemistry. (C) 2018 The Combustion Institute. Published by Elsevier Inc. All rights reserved.