Understanding the M{single bond}(NHC) (NHC = N-heterocyclic carbene) bond

Heiko Jacobsen, Andrea Correa, Albert Poater, Chiara Costabile, Luigi Cavallo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

634 Scopus citations


N-heterocyclic carbenes (NHC) is a well established class of new ligands in organometallic chemistry. Their use as ligands in many reactions catalyzed by transition metal complexes has stimulated intensive research to understand the unique features of the M{single bond}(NHC) bond. This review is aimed to provide an overview of the main contributions achieved by the application of advanced computational techniques.

Original languageEnglish (US)
Pages (from-to)687-703
Number of pages17
JournalCoordination Chemistry Reviews
Issue number5-6
StatePublished - Jan 1 2009


  • DFT methods
  • M{single bond}ligand bond
  • N-heterocyclic carbenes
  • Transition metals

ASJC Scopus subject areas

  • General Chemistry
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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