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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生物所形成的包结物,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。
In order to investigate the influence of cyclodextrin-porphyrin and stilbene inclusion complex formation on cyclodextrin-porphyrin-catalyzed epoxidation selectivity of stilbene epoxidation, the molecular dynamics method was used to study the effect of cyclodextrin - porphyrin and a series of stilbene derivatives formed by the inclusion of objects and objects from the interaction between the host, the relative distance between the change and the inclusion structure of three aspects investigated the stability of inclusion. The calculated results show that the stability of the inclusion complex formed by different stilbene derivatives and cyclodextrin-porphyrin is different. The more the substituents at both ends of the stilbene match the geometrical dimensions of the cyclodextrin cavity at both ends of the porphyrin , Cyclodextrin - porphyrin and stilbene derivatives formed by the inclusion of the binding stability of the more conducive to the cyclodextrin - porphyrin selective silybin epoxidation.