Citation: Yong FENG, Hai Ming ZHANG, Lei LIU, Yong Hui WANG, Zhao Xiong LIANG, Qing Xiang GUO. Theoretical Studies on the Conformation of mono-6-O-p-nitrobenzoyl-β-cyclodextrin in Aqueous Solution[J]. Chinese Chemical Letters, ;2001, 12(7): 637-640. shu

Theoretical Studies on the Conformation of mono-6-O-p-nitrobenzoyl-β-cyclodextrin in Aqueous Solution

Department of Chemistry, University of Science and Technology of China, Hefei 230026

Received Date: 17 December 2000

Fund Project: This study was supported by the NSFC. We are grateful for Prof. Y. Inoue of Osaka University for his helpful discussion.

The conformation of mono-6-O-p-nitrobenzoyl-β-cyclodextrin was studied with B3LYP/6-311g^**//PM3 calculations in vacuum and in water solution. It was concluded that the p-nitrobenzoyl group of the molecule should be located above the primary hydroxyls of the cyclodextrin instead of being completely enclosed by the cavity. It was proposed that the behavior might be caused by the requirement of a cis ester bond in the self-included conformation of the molecule.
- cyclodextrin,
- self-inclusion,
- conformation,
- driving force,
- DFT.
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