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

Research output: Contribution to journalArticlepeer-review

95 Scopus citations

Abstract

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 (US)
Pages (from-to)10336-10340
Number of pages5
JournalAngewandte Chemie - International Edition
Volume54
Issue number35
DOIs
StatePublished - Aug 1 2015

Bibliographical note

Publisher Copyright:
© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords

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

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