Theoretical Study on the Inclusion Complex of β-Cyclodextrin and Nitrobenzene  

作　　者：解菊 殷亚星 金国莲 何茂霞 刁国旺 

机构地区：[1]College of Chemistry and Chemical Engineering,Yangzhou University [2]Environment Research Institute,Shandong University

出　　处：《Chinese Journal of Structural Chemistry》2011年第5期706-716,共11页结构化学（英文）

基　　金：Supported by the National Natural Science Foundation of China (No. 20773107, 20877049);China Postdoctoral Science Foundation (No. 20080431123);Jiangsu Planned Projects for Postdoctoral Research Funds (No. 0801020C)

摘　　要：Quantum chemical calculations were carried out to investigate the structures and properties for the inclusion complexes of nitrobenzene （NB） into β-cyclodextrin. Two low-energy conformations of β-cyclodextrin （A and B） in the gas phase were initially investigated by the PM3 and B3LYP/6-31＋G（d,p） calculations, respectively. Three different orientations were considered in the inclusion process of A and B with NB to form 1：1 complexes. Potential energy scan by PM3 calculations indicated that the phenyl orientation Ab for conformation A and the equator orientation Bc for conformation B are more favorable in energy, respectively. We also considered the 2：1 inclusion complexes of host A or B with guest NB in the gas phase. PM3 calculation indicated that the host-guest interaction energies to form 1：1 complexes are more negative than those to form 2：1 NB/B complexes. Finally, we studied the solvent effect of NB/CD complex, and PM3 results show that the influence of water molecules on the inclusion process is very important. The driving forces for the inclusion process and the geometries of complexes were discussed in detail.Quantum chemical calculations were carried out to investigate the structures and properties for the inclusion complexes of nitrobenzene （NB） into β-cyclodextrin. Two low-energy conformations of β-cyclodextrin （A and B） in the gas phase were initially investigated by the PM3 and B3LYP/6-31＋G（d,p） calculations, respectively. Three different orientations were considered in the inclusion process of A and B with NB to form 1：1 complexes. Potential energy scan by PM3 calculations indicated that the phenyl orientation Ab for conformation A and the equator orientation Bc for conformation B are more favorable in energy, respectively. We also considered the 2：1 inclusion complexes of host A or B with guest NB in the gas phase. PM3 calculation indicated that the host-guest interaction energies to form 1：1 complexes are more negative than those to form 2：1 NB/B complexes. Finally, we studied the solvent effect of NB/CD complex, and PM3 results show that the influence of water molecules on the inclusion process is very important. The driving forces for the inclusion process and the geometries of complexes were discussed in detail.

关 键 词：Β-CYCLODEXTRIN inclusion complex host-guest interaction quantum chemical calculation 

分 类 号：O641.1[理学—物理化学]