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

Heiko Jacobsen; Andrea Correa; Chiara Costabile; Luigi Cavallo

doi:10.1016/j.jorganchem.2006.01.026

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

Journal article

Peer reviewed

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

Heiko Jacobsen, Andrea Correa, Chiara Costabile and Luigi Cavallo

Journal of organometallic chemistry, Vol.691(21), pp.4350-4358

15/10/2006

DOI: https://doi.org/10.1016/j.jorganchem.2006.01.026

Abstract

Carbene ligands

DFT calculations

N-Heterocylic ligands

Transition metal complexes

Based on DFT calculations the NHC–[TM] bond is analyzed in terms of σ-donation, π-backdonation and π-donation contributions. 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 d 0 to d 10. 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 d 0 complexes, and many systems present a substantial ligand-to-metal π donation.

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Title: π-Acidity and π-basicity of N-heterocyclic carbene ligands. A computational assessment
Creators - without role: Heiko Jacobsen - KemKom, Libellenweg 2, 25917 Leck, Germany
Andrea Correa - University of Salerno
Chiara Costabile - University of Salerno
Luigi Cavallo - University of Salerno
Publication Details: Journal of organometallic chemistry, Vol.691(21), pp.4350-4358
Publisher: Elsevier B.V
Identifiers: 9945687108331
Academic Unit: King Abdullah University of Science & Technology
Language: English
Resource Type: Journal article