New complexity for aromatic ring agostic interactions. Issue 30 (13th March 2017)

• Record Type: Journal Article
• Authors: Sajjad, M. Arif; Christensen, Kirsten E.; Rees, Nicholas H.; Schwerdtfeger, Peter; Harrison, John A.; Nielson, Alastair J.
• Is Part Of: Chemical communications. Volume 53:Issue 30(2017)
• Page Start: 4187
• Page End: 4190
• Publication Date: 2017-03-13
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c7cc01167a
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : Aromatic ring agostic interactions can be augmented by previously unrecognised CCπ to metal donation which has significant implication for ligand-assisted C–H bond functionalization. Abstract : Density functional theory (DFT) calculations reveal that for ligand directed aromatic ring C–H bond activation, the agostic donation can share the same antibonding acceptor orbitals as a previously unrecognised π-donation from the aromatic ring of the ligand. The recognition of carbon based orbitals assisting the agostic interaction has significant implication for C–H bond activation chemistry.