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

• Published in: Angewandte Chemie International Edition Vol. 55; no. 10; pp. 3414 - 3418
• Main Authors: Rekhroukh, Feriel, Estévez, Laura, Bijani, Christian, Miqueu, Karinne, Amgoune, Abderrahmane, Bourissou, Didier
• Format: Journal Article
• Language: English
• Published: Germany Blackwell Publishing Ltd 01-03-2016; Wiley Subscription Services, Inc; Wiley-VCH Verlag
• Edition: International ed. in English
• Subjects: agostic interactions; Chemical bonds; Chemical Sciences; density functional calculations; Gold; Low temperature; Magnetic resonance spectroscopy; NMR spectroscopy; organometallic compounds; Quantum theory; Spectroscopic analysis; Temperature effects; gold; density functional calculations; organometallic compounds; NMR spectroscopy; agostic interactions; Organometallic compounds
• ISSN: 1433-7851; 1521-3773
• DOI: 10.1002/anie.201511111

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).
Striking gold: The first direct evidence for an agostic interaction in a gold complex is reported. Low‐temperature NMR spectroscopy is used to characterize a tricoordinate gold(III) alkyl complex featuring a C−H⋅⋅⋅Au agostic interaction. Theoretical analyses confirmed the presence of an attractive interaction between the C−H bond and the gold center.