引用本文:
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
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
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
Theoretical study on conformational conversion of 1,3-dioxane inside a capsular host
摘要:
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.
English
Theoretical study on conformational conversion of 1,3-dioxane inside a capsular host
Abstract:
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.
-
Key words:
- Complex
- / Cylindrical capsular host
- / Quantum chemistry
- / Reaction mechanism
扫一扫看文章
计量
- PDF下载量: 1
- 文章访问数: 855
- HTML全文浏览量: 29
下载:
