title: New complexity for aromatic ring agostic interactions.
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.
authors.affiliation: Chemistry, Institute of Natural and Mathematical Sciences, Massey University Auckland, Private Bag 102904, North Shore Mail Centre, Auckland, New Zealand. a.j.nielson@massey.ac.nz.
authors.forename: M Arif
authors.initials: MA
authors.lastname: Sajjad
authors.forename: Kirsten E
authors.initials: KE
authors.lastname: Christensen
authors.forename: Nicholas H
authors.initials: NH
authors.lastname: Rees
authors.forename: Peter
authors.initials: P
authors.lastname: Schwerdtfeger
authors.forename: John A
authors.initials: JA
authors.lastname: Harrison
authors.forename: Alastair J
authors.initials: AJ
authors.lastname: Nielson