Get access

Bonding of Gold with Unsaturated Species

Authors

  • Dr. Paola Nava,

    Corresponding author
    1. Aix-Marseille Université, Institut des Sciences Moléculaires de Marseille iSm2-UMR-CNRS-7313, Campus St. Jérôme, service 561, 13397 Marseille cedex 20 (France), Fax: (+33) 491288234
    • Aix-Marseille Université, Institut des Sciences Moléculaires de Marseille iSm2-UMR-CNRS-7313, Campus St. Jérôme, service 561, 13397 Marseille cedex 20 (France), Fax: (+33) 491288234
    Search for more papers by this author
  • Dr. Denis Hagebaum-Reignier,

    1. Aix-Marseille Université, Institut des Sciences Moléculaires de Marseille iSm2-UMR-CNRS-7313, Campus St. Jérôme, service 561, 13397 Marseille cedex 20 (France), Fax: (+33) 491288234
    Search for more papers by this author
  • Prof. Stéphane Humbel

    1. Aix-Marseille Université, Institut des Sciences Moléculaires de Marseille iSm2-UMR-CNRS-7313, Campus St. Jérôme, service 561, 13397 Marseille cedex 20 (France), Fax: (+33) 491288234
    Search for more papers by this author

Abstract

Interactions of gold(I) catalysts with alkenes and alkynes are analyzed. Neutral chlorido, and cationic phosphine and N-heterocyclic carbene complexes are studied. High-level ab initio calculations are performed to benchmark the accuracy of popular DFT methods. Donation and backdonation contributions in the bond between the gold fragment and the alkene/alkyne substrate are discussed. These contributions depend on the nature of the gold fragment, but also on the substituents on the alkene/alkyne.

Ancillary