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

7 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
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

  • General Chemistry


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