A Structurally Characterized Cobalt(I) σ-Alkane Complex

Timothy M. Boyd, Bengt E. Tegner, Graham J. Tizzard, Antonio J. Martínez-Martínez, Samuel E. Neale, Michael A. Hayward, Simon J. Coles, Stuart A. Macgregor*, Andrew S. Weller

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

A cobalt σ-alkane complex, [Co(Cy2P(CH2)4PCy2)(norbornane)][BArF4], 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 η11-alkane binding mode.

Original languageEnglish
Pages (from-to)6177-6181
Number of pages5
JournalAngewandte Chemie - International Edition
Volume59
Issue number15
Early online date20 Feb 2020
DOIs
Publication statusPublished - 1 Apr 2020

Keywords

  • alkane complexes
  • cobalt
  • periodic density functional theory
  • single crystals
  • X-ray diffraction

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