C–C σ complexes of rhodium

In this article, the complexes [Rh(Binor-S′)(PR(3))][BAr(4)(F)] (R = (i)Pr, Cy, C(5)H(9)) are described. A combination of x-ray crystallography, NMR spectroscopy, density functional theory, and “atoms in molecules” calculations unequivocally demonstrates that the complexes contain rare examples of metal···C [Image: see text] C agostic interactions. Moreover, they are fluxional on the NMR time scale, undergoing rapid and reversible C [Image: see text] C activation. Kinetic data and calculations point to a bismetallacyclobutane, Rh(V), intermediate

Experimental charge density study into C–C σ-interactions in a Binor-S rhodium complex

Transition-metal complexes containing (C–C)→M s-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 s-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)(PCy3)][HCB11Me11] (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 s(C–C)→Rh interaction in the solid-state which is classified as a weak covalent interaction. These results are supported by theoretical calculations

CCDC 275849: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

CCDC 603488: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

CCDC 603491: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

CCDC 603489: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

CCDC 652793: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

CCDC 652792: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures