环糊精-卟啉与二苯乙烯衍生物包结作用的分子动力学模拟研究

为了考察环糊精-卟啉与二苯乙烯所形成包结物的稳定性对环糊精-卟啉催化二苯乙烯环氧化选择性的影响,本文采用分子动力学方法研究了环糊精-卟啉与一系列二苯乙烯衍牛物所形成的包结物,并从主客体之间的相互作用能、相对距离的变化及包结结构3个方面考察了包结物的稳定性.计算结果表明,不同的二苯乙烯衍生物与环糊精-卟啉所形成包结物的稳定性不同,二苯乙烯两端的取代基与卟啉两端环糊精空腔的几何尺寸越匹配,环糊精-卟啉与二苯乙烯衍生物所形成包结物的结合稳定性越强,越有利于环糊精-卟啉对二苯乙烯进行选择性催化环氧化.

Molecular dynamics simulation on the complexation of cyclodextrin-porphyrin with stilbene derivatives

In order to investigate the effect of complex stability to the catalytic selectivity of cyclodextrin-porphyrin,the complexes of cyclodextrin-perphyrin with a set of stilbene derivatives were studied using molecular dynamics simulation.The stability of different complex was investigated by analyzing the intermolecular interaction energy,the changes of relative distance and the structure properties of the complex.The results show that the stability is different for the complex of different sfilbene derivatives with cyclodextrin-porphy- rin,and the complex structure is more stable for the stilbene with appropriate-size substituent.The stronger complex stability can in- crease the catalytic selectivity of cyclodextrin-porphyrin to stilbene.