A cobalt σ-alkane complex, [Co(Cy 2P(CH 2) 4PCy 2)(norbornane)][BAr F 4], was synthesized by a single-crystal to single-crystal solid/gas hydrogenation from a norbornadiene precursor, and its structure was determined by X-ray crystallography. Magnetic data show this complex to be a triplet. Periodic DFT and electronic structure analyses revealed weak C−H→Co σ-interactions, augmented by dispersive stabilization between the alkane ligand and the anion microenvironment. The calculations are most consistent with a η 1:η 1-alkane binding mode.
- X-ray diffraction
- alkane complexes
- periodic density functional theory
- single crystals
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