Theoretical studies of the reactions of methyl ethyl ether with hydrogen atom, triplet oxygen atom and methyl radical

Abstract

An analysis of reaction mechanisms and kinetics of the CH3OC2H5 + H, CH3OC2H5 + CH3• and CH3OC2H5 + O(3P) reactions has been examined. The M06-2X/cc-pVTZ level of theory has been used to calculate the geometries of all species and the standard reaction Gibbs free energy was calculated at the same theory. Fifteen reaction channels have been described, including the H-abstraction channels and CH3-transfer channels. Electronic energies were refined by CCSD(T)/CBS method and the rate coefficients were calculated using CVT/SCT method. For the title reactions, the H-abstraction channels from the CH2 group were identified as major reaction channels.