Four possible Diels-Alder reaction channels between o-quinone methides and propylene have been studied by means of Density Functional Theory(DFT) at the(U)B3LYP/6-31G* theory level.

• 采用量子化学密度泛函理论(DFT)在(U)B3LYP/6-31G*水平上对邻亚甲基苯醌与丙烯的Diels-Alder反应进行了理论研究；利用能量梯度法对反应途径上各驻点的构型进行了全优化；对过渡态进行了振动分析确认.