Citation: Ju Wang, Zuo Yin Yang, Xiu Li Wang, Jing Chang Zhang, Wei Liang Cao. Theoretical study on conformational conversion of 1,3-dioxane inside a capsular host[J]. Chinese Chemical Letters, ;2007, 18(2): 244-246. doi: 10.1016/j.cclet.2006.12.039 shu

Theoretical study on conformational conversion of 1,3-dioxane inside a capsular host

State Key Laboratory of Chemical Resource Engineering, Faculty of Science, Beijing University of Chemical Technology, Beijing 100029, China

Received Date: 26 September 2006

Fund Project: This work is supported by the Special Research Fund for the Doctoral Program of Higher Education (No. 20040010008) and the Scientific Research Fund of Beijing University of Chemical Technology (No. QN0411).

The conformational conversion of 1,3-dioxane guest encapsulated inside a cylindrical capsular host was investigated with PM3method and single point energies were evaluated by B3LYP method. When entrapped in the capsule, the guest tumbles were slower than that in the free condition. The influences of the inner phase of the capsule on the guest conformational conversion were discussed in detail.
- Complex,
- Cylindrical capsular host,
- Quantum chemistry,
- Reaction mechanism
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