Kinetic study of gas-phase reaction of O(~3P) with CH_3CFCH_2

The gas-phase reaction mechanism for the reaction of O(3P) with CH3CFCH2 on the triplet potential energy surface has been investigated with the second-order Mller-Plesset perturbation theory (MP2).The geometries and frequencies of reactants,intermediates,transition states and products have been calculated at the MP2(full)/6-311++G(d,p) level.Single point energies for various species have been calculated at the G3MP2 level.The results indicate that the formation of CH3+CH2COF from IM2 has the lowest barrier height and it is the major product channel,and the products of H+CH3CFCHO from IM1 and CH2+CH3COF from IM2 are the secondary ones. By using the Eyring transition state theory with Wigner correction,the rate constants for the reaction have been given ranging from 298.15 to 1 500 K at standard pressure.The results show that the temperature dependence of rate constants is complicated.