Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7832469 | Acta Physico-Chimica Sinica | 2006 | 5 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hui Jiang, Tao Wu, Haoran Li,