A Structurally Characterized Cobalt(I) σ-Alkane Complex.
Timothy M BoydBengt E TegnerGraham J TizzardAntonio J Martínez MartínezSamuel E NealeMichael A HaywardSimon J ColesStuart A MacgregorAndrew S WellerPublished in: Angewandte Chemie (International ed. in English) (2020)
A cobalt σ-alkane complex, [Co(Cy2 P(CH2 )4 PCy2 )(norbornane)][BArF 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 η1 :η1 -alkane binding mode.
Keyphrases
- ionic liquid
- density functional theory
- room temperature
- stem cells
- reduced graphene oxide
- molecular dynamics
- single cell
- molecular dynamics simulations
- metal organic framework
- molecular docking
- machine learning
- transcription factor
- gas chromatography mass spectrometry
- carbon nanotubes
- magnetic resonance imaging
- binding protein
- carbon dioxide
- virtual reality
- simultaneous determination