A Structurally Characterized Cobalt(I) σ-Alkane Complex

Timothy M. Boyd; Bengt Tegner; Graham Tizzard; Antonio Martinez-Martinez; Samuel Neale; Michael Hayward; Simon Coles; Stuart Macgregor; Andrew S. Weller

doi:10.1002/anie.201914940

A Structurally Characterized Cobalt(I) σ-Alkane Complex

Timothy M. Boyd, Bengt Tegner, Graham Tizzard, Antonio Martinez-Martinez, Samuel Neale, Michael Hayward, Simon Coles, Stuart Macgregor, Andrew S. Weller

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

53 Downloads (Pure)

Abstract

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.

Original language	English
Pages (from-to)	6177-6181
Number of pages	5
Journal	Angewandte Chemie International Edition
Volume	59
Issue number	15
Early online date	15 Jan 2020
DOIs	https://doi.org/10.1002/anie.201914940
Publication status	Published - 6 Apr 2020

Keywords

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

ASJC Scopus subject areas

Catalysis
General Chemistry

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10.1002/anie.201914940

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This is the peer reviewed version of the following article: Boyd, T..M., Tegner, B., Tizzard, G., Martinez-Martinez, A., Neale, S., Hayward, M., Coles, S., Macgregor, S. and Weller, A..S. (2020), A Structurally Characterized Cobalt(I) σ–Alkane Complex. Angew. Chem. Int. Ed.. Accepted Author Manuscript, which has been published in final form at https://doi.org/10.1002/anie.201914940 This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
Accepted author manuscript, 3.35 MB

Cite this

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title = "A Structurally Characterized Cobalt(I) σ-Alkane Complex",

abstract = "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. ",

keywords = "X-ray diffraction, alkane complexes, cobalt, periodic density functional theory, single crystals",

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AU - Neale, Samuel

AU - Hayward, Michael

AU - Coles, Simon

AU - Macgregor, Stuart

AU - Weller, Andrew S.

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AB - 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.

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