title: Experimental charge density study into C-C σ-interactions in a Binor-S rhodium complex.
abstract: Transition-metal complexes containing (C-C)→M σ-interactions have potential applications in both catalysis and the activation and cleavage of C-C bonds. Fully characterising the bonding and interactions in complexes containing such (C-C)→M σ-interactions is vital to understand their chemical behaviour. As a result a high-resolution experimental X-ray charge density study has been undertaken on [Rh(Binor-S)(PCy(3))][HCB(11)Me(11)] (Binor-S = 1,2,4,5,6,8-dimetheno-s-indacene) which contains a (C-C)→Rh interaction. The data are analysed using Bader's "Atoms in Molecules" (AIM) approach with particular attention paid to the interactions around the rhodium centre. The results provide clear evidence for the σ(C-C)→Rh interaction in the solid-state which is classified as a weak covalent interaction. These results are supported by theoretical calculations.
authors.affiliation: Department of Chemistry, University of Durham, South Road, Durham, DH1 3LE, UK. h.a.sparkes@durham.ac.uk
authors.forename: Hazel A
authors.initials: HA
authors.lastname: Sparkes
authors.forename: Tobias
authors.initials: T
authors.lastname: Krämer
authors.forename: Simon K
authors.initials: SK
authors.lastname: Brayshaw
authors.forename: Jennifer C
authors.initials: JC
authors.lastname: Green
authors.forename: Andrew S
authors.initials: AS
authors.lastname: Weller
authors.forename: Judith A K
authors.initials: JA
authors.lastname: Howard