Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (09): 1047-1051.doi: 10.1016/S1872-1508(06)60045-4

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

JIANG Hui;WU Tao;LI Hao-Ran   

  1. Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China
  • Received:2006-01-23 Revised:2006-03-14 Published:2006-09-04
  • Contact: LI Hao-Ran E-mail:lihr@zju.edu.cn

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Abstract: 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.

Key words: Condensed phase, Solvent effect, Tunneling effect, Rate constant, Decomposition reaction