Transition-metal-catalyzed reductive coupling reactions have been considered as a powerful tool to convert two electrophiles into value-added products. Numerous related reports have shown the fascinating potential. Mechanistic studies, especially theoretical studies, can provide important implications for the design of novel reductive coupling reactions. In this review, we summarize the representative advancements in theoretical studies on transition-metal-catalyzed reductive coupling reactions and systematically elaborate the mechanisms for the key steps of reductive coupling reactions. The activation modes of electrophiles and the deep insights of selectivity generation are mechanistically discussed. In addition, the mechanism of the reduction of high-oxidation-state catalysts and further construction of new chemical bonds are also described in detail.

中文翻译：

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过渡金属催化还原偶联反应的机理观点和计算研究

过渡金属催化的还原偶联反应被认为是将两种亲电子试剂转化为增值产品的有力工具。众多相关报道显示了其令人着迷的潜力。机理研究，尤其是理论研究，可以为新型还原偶联反应的设计提供重要启示。本文综述了过渡金属催化还原偶联反应理论研究的代表性进展，系统阐述了还原偶联反应关键步骤的机理。机械地讨论了亲电子试剂的激活模式和选择性产生的深刻见解。此外，