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

F. Rekhroukh , L. Estévez , Christian Bijani (1) , Karinne Miqueu (2) , A. Amgoune (3) , D. Bourissou (3)

1 LCC - Laboratoire de chimie de coordination
2 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux
3 LHFA - Laboratoire Hétérochimie Fondamentale et Appliquée

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). © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords: agostic interactions; density functional calculations; gold; NMR spectroscopy; Organometallic compounds

Domains: Chemical Sciences

F. Rekhroukh, L. Estévez, Christian Bijani, Karinne Miqueu, A. Amgoune, et al.. Experimental and Theoretical Evidence for an Agostic Interaction in a Gold(III) Complex. Angewandte Chemie International Edition, 2016, 55 (10), pp.3414--3418. ⟨10.1002/anie.201511111⟩. ⟨hal-01505901⟩