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

doi:10.1002/anie.201914940

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

School of Chemistry

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

Abstract

A cobalt σ-alkane complex, [Co(Cy₂P(CH₂)₄PCy₂)(norbornane)][BAr^F₄], 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.

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	20 Feb 2020
DOIs	https://doi.org/10.1002/anie.201914940
Publication status	Published - 1 Apr 2020

Keywords

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

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

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 η1:η1-alkane binding mode.",

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

author = "Boyd, \{Timothy M.\} and Tegner, \{Bengt E.\} and Tizzard, \{Graham J.\} and Mart{\'i}nez-Mart{\'i}nez, \{Antonio J.\} and Neale, \{Samuel E.\} and Hayward, \{Michael A.\} and Coles, \{Simon J.\} and Macgregor, \{Stuart A.\} and Weller, \{Andrew S.\}",

note = "Publisher Copyright: {\textcopyright} 2020 The Authors. Published by Wiley-VCH Verlag GmbH \& Co. KGaA.",

year = "2020",

month = apr,

day = "1",

doi = "10.1002/anie.201914940",

language = "English",

volume = "59",

pages = "6177--6181",

journal = "Angewandte Chemie - International Edition",

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AU - Boyd, Timothy M.

AU - Tegner, Bengt E.

AU - Tizzard, Graham J.

AU - Martínez-Martínez, Antonio J.

AU - Neale, Samuel E.

AU - Hayward, Michael A.

AU - Coles, Simon J.

AU - Macgregor, Stuart A.

AU - Weller, Andrew S.

PY - 2020/4/1

Y1 - 2020/4/1

N2 - 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 η1:η1-alkane binding mode.

AB - 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 η1:η1-alkane binding mode.

KW - alkane complexes

KW - cobalt

KW - periodic density functional theory

KW - single crystals

KW - X-ray diffraction

UR - https://www.scopus.com/pages/publications/85079813284

U2 - 10.1002/anie.201914940

DO - 10.1002/anie.201914940

M3 - Article

C2 - 31943626

AN - SCOPUS:85079813284

SN - 1433-7851

VL - 59

SP - 6177

EP - 6181

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 15

ER -

A Structurally Characterized Cobalt(I) σ-Alkane Complex

Abstract

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CCDC 1967463: Experimental Crystal Structure Determination

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A Structurally Characterized Cobalt(I) σ-Alkane Complex

Abstract

Keywords

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Datasets

CCDC 1967463: Experimental Crystal Structure Determination

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