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New progress in theoretical studies on palladium-catalyzed C−C bond-forming reaction mechanisms

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Abstract

This review reports a series of mechanistic studies on Pd-catalyzed C−C cross-coupling reactions via density functional theory (DFT) calculations. A brief introduction of fundamental steps involved in these reactions is given, including oxidative addition, transmetallation and reductive elimination. We aim to provide an important review of recent progress on theoretical studies of palladium-catalyzed carbon–carbon cross-coupling reactions, including the C−C bond formation via C−H bond activation, decarboxylation, Pd(II)/Pd(IV) catalytic cycle and double palladiums catalysis.

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Authors and Affiliations

  1. Department of Applied Chemistry, Zhejiang Gongshang University, Hangzhou, 310018, China

    Hujun Xie

  2. Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, SE-10044, Stockholm, Sweden

    Ting Fan

  3. Department of Chemistry, Zhejiang University, Hangzhou, 310028, China

    Qunfang Lei & Wenjun Fang

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  1. Hujun Xie
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  2. Ting Fan
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  3. Qunfang Lei
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  4. Wenjun Fang
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Correspondence to Hujun Xie or Ting Fan.

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Xie, H., Fan, T., Lei, Q. et al. New progress in theoretical studies on palladium-catalyzed C−C bond-forming reaction mechanisms. Sci. China Chem. 59, 1432–1447 (2016). https://doi.org/10.1007/s11426-016-0018-2

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