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.