Use of quantum chemical methods to study cyclodextrin chemistry

作者：Liu L; Guo QX^*

来源：Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2004, 50(1-2): 95-103.

DOI：10.1007/s10847-003-8847-3

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

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.

• 出版日期2004-10
• 单位中国科学技术大学