Stereoselective control of the cross metathesis of olefins is highly desired in synthetic procedures. In this work, guided by thermodynamic and kinetic descriptors calculated using density functional theory methods, we performed an exhaustive exploration of the stereoselectivity of the cross metathesis of allylbenzene and 2-butene-1,4-diyl diacetate, catalyzed by a second-generation Grubbs catalyst. The kinetics of all possible propagation routes resulted in an E/Z 5:1 distribution of the metathesis product, in agreement with the experimental value of 7:1. Structural strain of olefins and activated catalyst was evaluated to reveal insights into the design of stereoselective catalysts within a strain-driven approach.

在合成过程中非常需要对烯烃的交叉复分解进行立体选择性控制。在这项工作中，在使用密度泛函理论方法计算的热力学和动力学描述符的指导下，我们对由第二代 Grubbs 催化的烯丙基苯和 2-丁烯-1,4-二乙酸二酯的交叉复分解的立体选择性进行了详尽的探索。催化剂。所有可能的传播途径的动力学导致复分解产物的 E/Z 5:1 分布，与 7:1 的实验值一致。对烯烃和活化催化剂的结构应变进行了评估，以揭示在应变驱动方法中设计立体选择性催化剂的见解。