The Stabilizing Effects in Gold Carbene Complexes

Laura Nunes dos Santos Comprido, Johannes E.M.N. Klein, Gerald Knizia, Johannes Kästner*, A. Stephen K. Hashmi

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

73 Citations (Scopus)


Bonding and stabilizing effects in gold carbene complexes are investigated by using Kohn-Sham density functional theory (DFT) and the intrinsic bond orbital (IBO) approach. The π-stabilizing effects of organic substituents at the carbene rbon atom coordinated to the gold atom are evaluated for a series of recently isolated and characterized complexes, as well as intermediates of prototypical 1,6-enyne cyclization reactions. The results indicate that these effects are of particular importance for gold complexes especially because of the low π-backbonding contribution from the gold atom.

Original languageEnglish
Pages (from-to)10336-10340
Number of pages5
JournalAngewandte Chemie - International Edition
Issue number35
Publication statusPublished - 1-Aug-2015
Externally publishedYes


  • alkenes
  • alkynes
  • carbene ligands
  • computational chemistry
  • gold

Cite this