Recent Advances for Reaction Mechanisms of Metal-Catalyzed Activations of Carbon-Containing Bonds with the Aid of Density Functional Calculations

摘要

Homogeneous metal-catalyzed molecular bond activation reactions have been developed in the respect of effective atom economy and efficiency. Despite of rapid development of these reactions, experimental studies of mechanisms are reported in behind and much less compared with the examples of the reactions. Sophisticated Density Functional Theory (DFT) calculations enable us to predict the mechanisms and catalysis design. In addition, whereas there are excellent reviews available for C?H activation reactions, there have been only a few reviews published for C?C and C?X (X = O and N) bond activation reactions. We focus the recent examples of the latter reactions in addition to the overview of the DFT methods for experimental chemists.