β-环糊精与麝香草酚超分子化合物在固态和溶液中的结构

Structure of the β-Cyclodextrin-thymol Supramolecular Complex in the Solid State and in Solution

合成了β-环糊精与麝香草酚的包合物1,利用X射线衍射和核磁技术分别测定了包合物在固态和溶液中的包结行为.晶体学研究表明,每个β-环糊精的空腔都包含一个麝香草酚分子,并通过大口端羟基间的氢键形成了头对头的二聚体,进而形成了通道状的多聚超分子结构.二维核磁研究表明,在水溶液中麝香草酚进入环糊精的空腔形成了主客体包合物.

The weak interaction inclusion complex 1 with thymol included in the hydrophobic cavity of β-cyclodextrin,was synthesized and characterized.Its binding behavior was investigated by means of X-ray crystallography and NMR spectroscopy in solution and in the solid state.The crystallographic study has been shown that the inclusion complex 1 forms channel-type supramolecule.The solid state structure indicates that the inclusion complex consists of a head-to-head dimer of β-cyclodextrin formed by hydrogen bonding across the secondary hydroxyl faces of the adjacent β-cyclodextrin molecule,with one guest molecule in each β-cyclodextrin cavity.Furthermore,the studies of 2D NMR spectra indicate that the thymol molecule is embedded in the β-cyclodextrin cavity to form host-guest inclusion complex in aqueous solution.