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Citation: JIANG Hui, WU Tao, LI Hao-Ran. Theoretical Study on the Decomposition of DMP and DEP in Condensed Phase∶Solvent Effect and Tunneling Effect[J]. Acta Physico-Chimica Sinica, ;2006, 22(09): 1047-1051. doi: 10.1016/S1872-1508(06)60045-4 shu

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

1.
Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China

Received Date: 23 January 2006
Available Online: 4 September 2006

A systemic theoretical study on the decomposition of 2,2-dimethoxypropane (DMP) and 2,2-diethoxy- propane (DEP) in condensed phase has been carried out. The four-center cyclic transition state is studied using the B3LYP method in DFT, using 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.
- Condensed phase;Solvent effect;Tunneling effect;Rate constant;Decomposition reaction
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