Theoretical studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reaction of ethyl acetate

摘要

The potential energy surface of the gas-phase unimolecular decomposition of ethyl acetate is investigated by using various quantum chemical methods including CCSD(T), GBS-QB3, BB1K, M06-2X, MP2 and B3LYP. Modified strong collision/RRKM theory was used to calculate the unimolecular rate constants of different reaction channels as a function of pressure and temperature. It is found that the major reaction pathway is the channel producing ethylene and acetic acid. Some reaction channels could contribute to the overall rate constant at high temperatures. The computed rate constants are compared with the available experimental data.