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用分子动力学的方法模拟了2-苯乙醇的α-环糊精包合物在真空中的动态结构和运动轨迹。通过对分子模拟结果的分析,揭示了2-苯乙醇的两种α-环糊精包合物的相对稳定性,并根据PM3量化计算的包合稳定能、包合作用的结果得出了2-苯乙醇的α-环糊精包合物的最稳定结构为A型,即2-苯乙醇的羟乙基在α-环糊精窄口处。最后利用紫外光谱的变化规律给予了实验验证。分子模拟的统计分析结果表明,苯乙醇与α-环糊精形成的A构型包合物不仅物理稳定性最好,而且化学稳定性也最佳。
The dynamic structure and kinetic trajectory of α-cyclodextrin inclusion complex of 2-phenethyl alcohol in vacuum were simulated by molecular dynamics method. Through the analysis of the molecular simulation results, the relative stability of the two α-cyclodextrin inclusion complexes of 2-phenyl ethanol was revealed. Based on the results of the inclusion activity of the inclusion complex calculated by PM3 quantification, - phenethyl alcohol α-cyclodextrin inclusion complex of the most stable structure of type A, that is 2 - hydroxyethyl ethyl ethanol in α-cyclodextrin narrow mouth. At last, the experimental verification is given by using the variation law of ultraviolet spectrum. The results of molecular simulation showed that the A complex of phenylethanol and α-cyclodextrin not only had the best physical stability but also had the best chemical stability.