Mechanistic Studies of CX Bond Activation at Transition-Metal Centers

A. G. Algarra*, S. A. MacGregor, J. A. Panetier

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

5 Citations (Scopus)


This chapter surveys mechanistic computational studies on the activation of CX single bonds mediated by transition-metal centers. X can be based on any element of groups 13-17 and 'mechanistic' indicates that the transition state for CX bond activation has been located. Bond activation itself refers to the cleavage of a CX bond such that both partners may (potentially) act as neutral one-electron donors to the metal center. This definition covers oxidative addition, typically via a concerted and also by SN2 or radical processes; also included are σ-bond metathesis, as well as CX cleavage promoted by Lewis acidic and Lewis basic species. The reactivity of neutral transition atoms and cations (often modeling gas-phase experimental reactivity) and of molecular complexes (of relevance to solution-phase reactivity and homogeneous catalysis) is discussed.

Original languageEnglish
Title of host publicationComprehensive Inorganic Chemistry II
Subtitle of host publicationFrom Elements to Applications
PublisherElsevier Ltd
Number of pages60
ISBN (Print)9780080965291
Publication statusPublished - 2013


  • Ab initio calculations
  • Bond activation
  • Cross-coupling
  • CX activation
  • Density functional theory
  • Homogeneous catalysis
  • Kinetics
  • Mechanism
  • Reactivity
  • Thermodynamics
  • Transition metals

ASJC Scopus subject areas

  • Chemistry(all)


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