丁烯酸甲酯氢提取反应化学动力学研究

o explore the hydrogen abstraction reaction kinetics of unsaturated methyl esters by hydrogen atom, we selected two molecules for study, i.e., methyl 3-butenoate and methyl 2-butenoate, whose C=C double bonds are at different locations. Firstly, to determine an accurate and efficient quantum chemical method, we validated 18 density functionals against CCSD(T)-F12a/jun-cc-pVTZ. The M06-2X/ma-TZVP was found to have the best performance with a mean unsigned deviation of 0.51 kcal/mol. To abtain accurate rate constants, we utilized the canonical variational transition state theory (CVT) to compute the rate constants, and considered the tunneling effect and multi-structural and torsional anharmonicity effects. Finally, we explored the effect of C=C on rate constants for hydrogen abstraction reactions.