Theoretical investigation on the kinetics and thermochemisty of H-atom abstraction reactions of 2-chloroethyl methyl ether (CH3OCH2CH2Cl) with OH radical at 298 K

Kinetics and thermochemistry of the H-atom abstraction reaction of CH3OCH2CH2Cl with OH radical have been carried out using dual level of methods. Initially, geometry optimization and frequency calculations are performed at M06-2X/6-31+G(d, p) level of theory, and energetic calculations are further refined using CCSD(T)/6-311++G(d, p) level of theory in order to characterized all stationary points on potential energy surface (PES). The result shows that H-atom abstraction from –OCH2 site of CH3OCH2CH2Cl is dominant path. The rate constants are calculated using canonical transition state theory at 298 K, which are found to be in good agreement with the experimental data. We have presented the standard enthalpies of formation for CH3OCH2CH2Cl and the radicals generated during the H-atom abstraction using group-balanced isodesmic reactions scheme. The atmospheric lifetime of title molecule is also calculated.