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Abstract <p>Ru-catalyzed C–H bond activation and functionalization have emerged as important topics because they have resulted in remarkable progress in organic synthesis. Both theoretical and experimental studies of their mechanisms are crucial for the design of catalysts and reactions. In this review, a mechanistic view of the Ru-mediated C–H bond cleavage step is given to reveal the C–H bond activation modes, including oxidative addition (OA), concerted metalation and deprotonation (CMD), base-assisted internal electrophilic substitution (BIES) and metathesis. In this process, directing groups play an extremely important role in determining the reactivity of the C–H bond. The C–H bond activation generally leads to the formation of a Ru–C bond, which is further functionalized in the subsequent steps.</p>

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Computational Exploration of Ru-Catalyzed C–H Bond Activation and Functionalization Reactions (A Review)

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • Miao Yang,
  • Jingting Yang,
  • Guojun Yuan,
  • Wei Liu,
  • Jing Guo,
  • Juan Chen

摘要

Abstract

Ru-catalyzed C–H bond activation and functionalization have emerged as important topics because they have resulted in remarkable progress in organic synthesis. Both theoretical and experimental studies of their mechanisms are crucial for the design of catalysts and reactions. In this review, a mechanistic view of the Ru-mediated C–H bond cleavage step is given to reveal the C–H bond activation modes, including oxidative addition (OA), concerted metalation and deprotonation (CMD), base-assisted internal electrophilic substitution (BIES) and metathesis. In this process, directing groups play an extremely important role in determining the reactivity of the C–H bond. The C–H bond activation generally leads to the formation of a Ru–C bond, which is further functionalized in the subsequent steps.