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A structurally characterized cobalt(I) σ–alkane complex

A structurally characterized cobalt(I) σ–alkane complex
A structurally characterized cobalt(I) σ–alkane complex
The synthesis, and x-ray structure, of a cobalt σ–alkane complex, [Co(Cy2P(CH2)4PCy2)(norbornane)][BArF4], is achieved by a single–crystal to single–crystal solid/gas hydrogenation from a norbornadiene precursor. Magnetic data show this complex to be a triplet. Periodic DFT and electronic structure analyses identify 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.
Cobalt, Single-Crystal to Single Crystal, Alkane Complex, Squid, Periodic DFT
1433-7851
1-6
Boyd, Timothy M.
648db352-f05a-4778-95dd-564353183065
Tegner, Bengt E.
98e0de73-dcd5-4d37-8d48-1fb287dbe92e
Tizzard, Graham J.
8474c0fa-40df-43a6-a662-7f3c4722dbf2
Martínez-Martínez, Antonio J.
eeefda39-31de-470d-8d86-61e1d586e2dc
Neale, Samuel E.
11e7567e-e096-4927-abe3-ed351c85bb38
Hayward, Michael A.
4fa9b0e4-6447-4fec-963b-766a90b3e432
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Macgregor, Stuart A.
1d9d0e24-58f3-4866-8b85-fb3518cd2af9
Weller, Andrew S.
5eb82108-2a1a-4a8f-a351-df89cda6adb6
Boyd, Timothy M.
648db352-f05a-4778-95dd-564353183065
Tegner, Bengt E.
98e0de73-dcd5-4d37-8d48-1fb287dbe92e
Tizzard, Graham J.
8474c0fa-40df-43a6-a662-7f3c4722dbf2
Martínez-Martínez, Antonio J.
eeefda39-31de-470d-8d86-61e1d586e2dc
Neale, Samuel E.
11e7567e-e096-4927-abe3-ed351c85bb38
Hayward, Michael A.
4fa9b0e4-6447-4fec-963b-766a90b3e432
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Macgregor, Stuart A.
1d9d0e24-58f3-4866-8b85-fb3518cd2af9
Weller, Andrew S.
5eb82108-2a1a-4a8f-a351-df89cda6adb6

Boyd, Timothy M., Tegner, Bengt E., Tizzard, Graham J., Martínez-Martínez, Antonio J., Neale, Samuel E., Hayward, Michael A., Coles, Simon J., Macgregor, Stuart A. and Weller, Andrew S. (2020) A structurally characterized cobalt(I) σ–alkane complex. Angewandte Chemie International Edition, 1-6. (doi:10.1002/anie.201914940).

Record type: Article

Abstract

The synthesis, and x-ray structure, of a cobalt σ–alkane complex, [Co(Cy2P(CH2)4PCy2)(norbornane)][BArF4], is achieved by a single–crystal to single–crystal solid/gas hydrogenation from a norbornadiene precursor. Magnetic data show this complex to be a triplet. Periodic DFT and electronic structure analyses identify 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.

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Accepted/In Press date: 15 January 2020
e-pub ahead of print date: 15 January 2020
Keywords: Cobalt, Single-Crystal to Single Crystal, Alkane Complex, Squid, Periodic DFT

Identifiers

Local EPrints ID: 437490
URI: http://eprints.soton.ac.uk/id/eprint/437490
ISSN: 1433-7851
PURE UUID: e7a05355-9151-4b7c-8690-abab8ac416c3
ORCID for Graham J. Tizzard: ORCID iD orcid.org/0000-0002-1577-5779
ORCID for Simon J. Coles: ORCID iD orcid.org/0000-0001-8414-9272

Catalogue record

Date deposited: 31 Jan 2020 17:36
Last modified: 29 Feb 2020 01:27

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