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.

• 摘要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。