Molecular mechanics study of the inclusion of trimethylbenzene isomers in α-cyclodextrin

被引：4
|
作者：
Zhou, DH [1 ]
Wu, Y
Xu, QM
Yang, LJ
Bai, CL
Tan, ZY
机构：
[1] Liaoning Normal Univ, Dalian 116029, Peoples R China
[2] Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
来源：
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY | 2000年 / 37卷 / 1-4期
关键词：
molecular mechanics calculation; inclusion; solvation energy; alpha-cyclodextrin; trimethylbenzene;
D O I：
10.1023/A:1008168131152
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Molecular mechanics calculations were employed to study the inclusion of triethylbenzene isomers in alpha-cyclodextrin and their solvation energy in aqueous solution. Trimethylbenzene penetrates partially into the cavity of alpha-cyclodextrin to form 1 : 1 or 2: 1 host-guest complexes. The interaction energy between host and guest is dominated by van der Waals energy. The inclusion complexes have higher solvation energies than free alpha-cyclodextrin.
引用
收藏
页码：273 / 279
页数：7
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