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

作　　者：Yong FENG Hai Ming ZHANG Lei LIU Yong Hui WANG Zhao Xiong LIANG Qing Xiang GUO 

机构地区：[1]Department of Chemistry,University of Science and Technology of China,Hefei 230026

出　　处：《Chinese Chemical Letters》2001年第7期637-640,共4页中国化学快报(英文版)

摘　　要：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.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.

关 键 词：CYCLODEXTRIN SELF-INCLUSION CONFORMATION driving force DFT. 

分 类 号：O636[理学—高分子化学]