Use of quantum chemical methods to study cyclodextrin chemistry

被引：145

作者：

Liu, L ^{[1
]}

Guo, QX ^{[1
]}

机构：

[1] Univ Sci & Technol China, Dept Chem, Hefei 230026, Peoples R China

来源：

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY | 2004年 / 50卷 / 1-2期

关键词：

ab initio; AM1; cyclodextrin complexation; molecular recognition; PM3;

D O I：

10.1007/s10847-003-8847-3

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Studies of cyclodextrin chemistry by quantum chemical methods are briefly surveyed. Emphases are put on what types of quantum chemical methods can be used for cyclodextrin chemistry, how to use quantum chemical methods to find the global minimum, to study the structures, binding energies, driving forces for cyclodextrin complexes, as well as chemical reactions occurring inside cyclodextrin cavities. Problems associated with the application of quantum chemical methods in cyclodextrin chemistry are also discussed.

引用

页码：95 / 103

页数：9