Abstract
AbstractThe mechanistic, kinetic and thermochemical analysis of the reaction of CHF2CH2OH with OH radical have been carried out at the CCSD(T)/aug‐cc‐pVTZ//M06‐2X/6‐311++G(d,p) level. The rate coefficients for all the reaction channels are evaluated using conventional transition state theory with Eckart's tunneling correction over a temperature range of 250–500 K. Our calculated rate coefficients agree reasonably well with those reported from the experiments. Heats of formation of CHF2CH2OH molecule and C•F2CH2OH, CHF2C•HOH and CHF2CH2O• radicals have been reported for the first time. Atmospheric lifetime, Global Warming Potential (GWP) and atmospheric degradation pathway of CHF2CH2OH have also been determined in the present study.
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