1H NMR titration and quantum calculation for the inclusion complexes of styrene and α-methyl styrene with α, β and γ-cyclodextrins

被引：31
|
作者：
Cao, YJ
Xiao, XH
Lu, RH [1 ]
Guo, QX
机构：
[1] Chinese Acad Sci, Lanzhou Inst Chem Phys, Lanzhou 730000, Peoples R China
[2] Univ Sci & Technol China, Dept Chem, Anhua 230026, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2003年 / 660卷 / 1-3期
关键词：
styrene; cyclodextrin complexes; H-1; NMR; quantum calculation;
D O I：
10.1016/j.molstruc.2003.07.011
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The inclusion behavior between styrene (alpha-methyl styrene) and cyclodextrins (CDs) was studied by using H-1 NMR titration in solution. The results indicate that 1: 1 inclusion complexes were formed. The association constants of the inclusion complexes were determined by nonlinear least-square method. The inclusion process was also studied by using PM3 quantum-mechanical semi-empirical method. The calculated results are in agreed with the experimental data. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码：73 / 80
页数：8
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