Theoretical Insight into the Kinetics of H‐Abstraction Reaction of CHF ₂ CH ₂ OH with OH Radical, Atmospheric Lifetime and Global Warming Potential

Abstract

Abstract The mechanistic, kinetic and thermochemical analysis of the reaction of CHF 2 CH 2 OH 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 CHF 2 CH 2 OH molecule and C • F 2 CH 2 OH, CHF 2 C • HOH and CHF 2 CH 2 O • radicals have been reported for the first time. Atmospheric lifetime, Global Warming Potential (GWP) and atmospheric degradation pathway of CHF 2 CH 2 OH have also been determined in the present study.