The hydrogen abstraction reaction mechanism and rate constants from 200Â K to 2000Â K between sevoflurane and chlorine atom: A theoretical investigation

The mechanism of hydrogen abstraction reactions between sevoflurane (CH(CF3)2OCH2F) and Cl atom was investigated using quantum chemistry methods. The geometries of all the species were optimized with wB97XD/6-311++G(d,p). Reaction pathways were confirmed with the intrinsic reaction coordinates. Thermochemistry properties were calculated with the accurate model chemistry method G3MP2 combined with the standard statistical thermodynamics. Gibbs free energies were used for analyzing reaction pathways. Three pathways were found and it corresponds to the H9, H11 and H10 abstraction reactions of -CH-, -CH2- and -CH2- groups with the barriers of 55.01, 32.50 and 32.50 kJ·mol−1, respectively. The rate constants for all the pathways over a wide temperature range of 200-2000 K were calculated. The obtained result is in good agreement with the experimental values.85