Experimental and Theoretical Evidence for an Agostic Interaction in a Gold(III) Complex

Abstract

The first agostic interaction in a gold complex is described. The presence of a bonding C-H⋅⋅⋅Au interaction in a cationic "tricoordinate" gold(III) complex was suggested by DFT calculations and was subsequently confirmed by NMR spectroscopy at low temperature. The agostic interaction was analyzed computationally using NBO and QTAIM analyses (NBO=natural bond orbital; QTAIM=quantum theory of atoms in molecules).