Γ-Agostic interactions in (MesCCC)Fe–Mes(L) complexes. Issue 69 (12th August 2022)

• Record Type: Journal Article
• Authors: Najera, Daniel C.; Peñas-Defrutos, Marconi N.; García-Melchor, Max; Fout, Alison R.
• Is Part Of: Chemical communications. Volume 58:Issue 69(2022)
• Page Start: 9626
• Page End: 9629
• Publication Date: 2022-08-12
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/d2cc03260k
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : γ-Agostic interactions in( Mes CCC)Fe–Mes(L) complexes were observed in the crystal structures, NMR data, and DFT calculations. Abstract : Agostic interactions were observed in the bound mesityl group in a series of iron compounds bearing a bis(NHC) pincer CCC ligand. The L-type ligand on [(CCC)Fe II Mes(L)] complexes influences the strength of the agostic interaction and is manifested in the upfield shift of the 1 H NMR resonance for the mesityl methyl resonances. The nature of the interaction was further investigated by density functional theory calculations, allowing rationalization of some unexpected trends and proving to be a powerful predictive tool.