Method for screening activation modes of catalysis of diazo compound by Lewis acid

The invention discloses a method for screening activation modes of the catalysis of a diazo compound by Lewis acid. The method comprises the steps of: constructing calculation models of a Lewis acid catalyst and a diazo compound; designing a reaction path; analyzing an energy barrier of each activation mode; and other steps. The activation mode of the catalysis of the diazo compound by the Lewis acid is disclosed on the basis of the density functional theory, and detailed molecular structure information and atomic level explanation can be provided in the prediction of the reaction mechanism of the reaction of the catalysis of the diazo compound by the Lewis acid. The method has an important theoretical reference value for understanding the conversion reaction of the diazo compound catalyzed by the Lewis acid. 本发明公开了一种路易斯酸催化重氮化合物活化模式的筛选方法，所述方法包括构建路易斯酸催化剂和重氮化合物的计算模型、设计反应路径、分析各活化模式的能垒等步骤。本发明基于密度泛函理论揭示了路易斯酸催化重氮化合物的活化模式，在预测路易斯酸催化重氮化合物反应的反应机理中可以提供详细的分子结构信息和原子水平的解释，对理解路易斯酸催化的重氮化合物的转化反应有重要的理论参考价值。