Theoretical Study on the Decomposition of DMP and DEP in Condensed Phase: Solvent Effect and Tunneling Effect

A systemic theoretical study on the decomposition of 2,2-dimethoxypropane (DMP) and 2,2-diethoxypropane (DEP) in the condensed phase has been carried out. The four-center cyclic transition state is studied using the B3LYP method in DFT and the PCM and COSMORS models within the self-consistent reaction filed (SCRF) theory. The results indicate that the solvent effect and tunneling effect must be taken into account in determining the rate constant of the decomposition reaction in the condensed phase.