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DFT Study of the Mechanisms of Transition-Metal-Catalyzed Reductive Coupling Reactions


Yuling Wang and Qinghua Ren*   Pages 1 - 17 ( 17 )


The mechanism studies of transition-metal-catalyzed reductive coupling reactions investigated using Density Functional Theory calculations in recent ten years have been reviewed. This review introduces the computational mechanism studies of Ni-, Pd-, Cu- and some other metals (Rh, Ti and Zr)-catalyzed reductive coupling reactions and presents the calculated methodology used in these computational mechanism studies. Based on the studies, the mechanisms of the transition-metal-catalyzed reductive coupling reactions normally include three main steps: oxidative addition; transmetalation; and reductive elimination or four main steps: the first oxidative addition; reduction; the second oxidative addition; and reductive elimination. The rate-limiting step is most likely the final reductive elimination step in the whole mechanism diagram. Currently the B3LYP method used in DFT calculations is the most popular choice in the structural geometry optimizations and M06 method is often used to do the single point calculations to refine the energy values. We hope that this review will stimulate more and more experimental and computational combinations and the computational chemistry will contribute more power in the development of future organic synthesis reactions.


DFT, transition-metal-catalyzed, mechanism, reductive coupling, computational method, electrophiles.


Department of Chemistry, Shanghai University, 99 Shangda Road, Shanghai 200444, Department of Chemistry, Shanghai University, 99 Shangda Road, Shanghai 200444

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