Theoretical Study of Hydrogen Abstraction Reactions of Methyl Formate by OH Radical
Theoretical Chemistry, Chemical Kinetics, Combustion, Density Functional Theory
In this study, the structural, energetic and spectroscopic parameters were obtained for the stationary points generated by the hydrogen abstraction reaction of the methyl formate (CH3OCOH) by the radical OH, at M06-2X / maug-cc-pVTZ level of theory, validated after the construction of a benchmark. The classical barrier heights (V ‡) for R1 and R2 were 1.27 and 2.40 kcal.mol-1, respectively. In the chemical kinetic aspects, the thermal rate constants were obtained by the conventional transition state theory (TST) and by the canonical version of variational transition state theory with small-curvature tunneling (CVT/SCT), in the temperature range between 233 and 2500 K. The values obtained for the speed constants are in excellent agreement with those obtained experimentally.