杯芳烃内相中3-环丁烯砜的分解反应研究

采用分子动态模拟及量子化学方法对杯芳烃内相中3环丁烯砜的取向及分解为二氧化硫和丁二烯的反应进行了研究。结果表明，3-环丁烯砜在杯芳烃分子反应器中发生分解反应的活化能比在自由状态下反应的活化能略高，这与3-环丁烯砜在杯芳烃中的表观分解温度提高的实验现象吻合。分析分子反应器与小分子的相互作用能以及分子反应器的变形能随反应进程的变化趋势，发现活化能的变化主要源自分子反应器与小分子的相互排斥作用。

Theoretical study of the decomposition reaction of 3-sulfolene in the inner phase of a calix[4]arene-based carcerand

Molecular dynamics simulations and quantum chemical methods have been employed to study the thermal decomposition reaction of 3-sulfolene in the inner phase of a calix[4]arene-based carcerand.The calculated activation energy of the decomposition reaction of 3-sulfolene inside the carcerand is slightly higher than that of the free species,which is consistent with experimental observation.On the basis of a study of the interaction energies of the host-guest system and the deformation energies of the carcerand,it was shown that the difference in activation energy is due to the repulsion between the host and guest molecules.