title: Bonding of gold with unsaturated species.
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.
authors.affiliation: Aix-Marseille Université, Institut des Sciences Moléculaires de Marseille iSm2-UMR-CNRS-7313, Campus St. Jérôme, service 561, 13397 Marseille cedex 20, France. paola.nava@univ-amu.fr
authors.forename: Paola
authors.initials: P
authors.lastname: Nava
authors.forename: Denis
authors.initials: D
authors.lastname: Hagebaum-Reignier
authors.forename: Stéphane
authors.initials: S
authors.lastname: Humbel