Based on density functional theory(DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound and the (Salen)Mn(V)-catalyzed epoxidation.

• 本文采用密度泛函理论B3LYP方法对有机过渡金属化合物参与的化学反应体系进行了理论研究。