π-Acidity and π-basicity of N-heterocyclic carbene ligands. A computational assessment

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

158 Scopus citations

Abstract

In this contribution we report on a systematic analysis of the bond between transition metals and N-heterocyclic carbene (NHC) ligands. We compare the σ and π-contributions in a series of complexes in which the formal d-electron count ranges from d0 to d10. Our results confirm the currently accepted idea that NHC are not pure σ-donors. In the series of complexes examined here π-contribution is 10% at least. Moreover, remarkable metal-to-ligand backdonation occurs also for d0 complexes, and many systems present a substantial ligand-to-metal π donation.

Original languageEnglish (US)
Pages (from-to)4350-4358
Number of pages9
JournalJournal of Organometallic Chemistry
Volume691
Issue number21
DOIs
StatePublished - Oct 15 2006

Keywords

  • Carbene ligands
  • DFT calculations
  • N-Heterocylic ligands
  • Transition metal complexes

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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