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

Feriel RekhroukhLaura EstévezChristian BijaniKarinne MiqueuAbderrahmane AmgouneDidier Bourissou

Published in: Angewandte Chemie (International ed. in English) (2016)

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).

Keyphrases

molecular dynamics
density functional theory
silver nanoparticles
molecular dynamics simulations
gold nanoparticles
electron transfer