Theoretical investigations into the molecular and electronic structure of filled single-walled carbon nanotubes

EThOS - Electronic Theses Online ServiceGBUnited Kingdo

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