Publication

The Stabilizing Effects in Gold Carbene Complexes

Nunes dos Santos Comprido, L., Klein, J. E. M. N., Knizia, G., Kästner, J. & Hashmi, A. S. K., 1-Aug-2015, In : Angewandte Chemie - International Edition. 54, 35, p. 10336-10340 5 p.

Research output: Contribution to journalArticleAcademicpeer-review

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
Volume54
Issue number35
Publication statusPublished - 1-Aug-2015
Externally publishedYes

    Keywords

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

ID: 67215595