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One of the research directions of Prof.
Figure 1.
However, Yu Zhixiang's group encountered many difficulties in the process of studying the reaction mechanism
Figure 2.
The research group used meticulous computational chemistry method benchmark studies to evaluate the performance of different computational methods in predicting the thermodynamics and kinetics of the rhodium-catalyzed cycloaddition reaction elementary steps, and finally decided to use the BMK functional and DLPNO-CCSD(T), respectively.
Figure 3.
Figure 4.
In addition, the researchers combined mechanism experiments and computational chemistry to discuss the reactivity of the substrate, the stereoselectivity and the chemoselectivity of the reaction, thus completing the mechanism of the [5+2+1] cycloaddition reaction.
The mechanism study of the [5+2+1] cycloaddition reaction was completed by Dr.
