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使用密度泛函理论方法研究了Schrock钼催化剂催化的丙烯和丙烯腈复分解反应机理。研究结果表明:所有金属环丁烷中间体都是三角双锥结构,配体OCF3和NMe占据三角双锥结构的2个顶点。大部分过渡态具有与金属环丁烷中间体相似的结构特征。Schrock钼催化剂催化的丙烯和丙烯腈的复分解反应包含了3个反应步骤。基于不同通道过渡态结构的相对能量,我们预测顺式和反式产物的产率为9:1,这个结果与实验事实吻合得很好。
The mechanism of the metathesis reaction of propylene and acrylonitrile catalyzed by Schrock molybdenum catalyst was studied using density functional theory. The results show that all the metal cyclobutane intermediates are triangular bipyramidal structures, and the ligands OCF3 and NMe occupy the two vertices of the triangular bipyramid structure. Most of the transition states have the similar structural characteristics to the metal cyclobutane intermediate. Schrock Molybdenum catalyst catalyzed metathesis of propylene and acrylonitrile reaction contains three reaction steps. Based on the relative energies of the transition state structures of different channels, we predict the yields of cis and trans products to be 9: 1. This result is in good agreement with the experimental data.