ab initio theoretical studies on the kinetics of the hydrogen abstraction reaction of hydroxyl radical with ch3ch2ocf2chf2 (hfe-374pc2)

the hydrogen abstraction reaction of oh radical with ch3ch2ocf2chf2 (hfe-374pc2) is investigated theoretically by semi-classical transition state theory. the stationary points on the potential energy surface of the reaction are located by using kmlyp density functional method along with 6-311++g(d,p) basis set. vibrational anharmonicity coefficients, xij, required for semi-classical transition state theory calculations, are computed at the same level of theory. the geometries are re-optimized by m06-2x/6-31+g(d,p) level. single-point energy calculations are carried out by the cbs-q combination method. thermal rate coefficients are computed over the temperature range 200-2000 k and they are shown to be in accordance with the available experimental data. on the basis of the computed rate coefficients, the atmospheric lifetime of hfe-374pc2 is estimated to be about 2 months.