Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 59, Issue 15, Pages 6177-6181Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201914940
Keywords
alkane complexes; cobalt; periodic density functional theory; single crystals; X-ray diffraction
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Funding
- EPSRC [EP/P020267/1, EP/M024210]
- University of Oxford
- SCG Chemicals
- Heriot-Watt University
- University of Edinburgh
- EPSRC [EP/M024210/1, 1949556] Funding Source: UKRI
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A cobalt sigma-alkane complex, [Co(Cy2P(CH2)(4)PCy2)(norbornane)][BAr4F], 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 sigma-interactions, augmented by dispersive stabilization between the alkane ligand and the anion microenvironment. The calculations are most consistent with a eta(1):eta(1)-alkane binding mode.
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