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

31 Citations (Scopus)

72 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

Access to Document

10.1002/anie.201914940

Download pdf
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

@article{b48ea3d4e4e04c4bb1ea70f9f408bde4,

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",

author = "Boyd, \{Timothy M.\} and Bengt Tegner and Graham Tizzard and Antonio Martinez-Martinez and Samuel Neale and Michael Hayward and Simon Coles and Stuart Macgregor and Weller, \{Andrew S.\}",

note = "{\textcopyright} 2020 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim.",

year = "2020",

month = apr,

day = "6",

doi = "10.1002/anie.201914940",

language = "English",

volume = "59",

pages = "6177--6181",

journal = "Angewandte Chemie International Edition",

issn = "1433-7851",

publisher = "Wiley",

number = "15",

}

TY - JOUR

T1 - A Structurally Characterized Cobalt(I) σ-Alkane Complex

AU - Boyd, Timothy M.

AU - Tegner, Bengt

AU - Tizzard, Graham

AU - Martinez-Martinez, Antonio

AU - Neale, Samuel

AU - Hayward, Michael

AU - Coles, Simon

AU - Macgregor, Stuart

AU - Weller, Andrew S.

PY - 2020/4/6

Y1 - 2020/4/6

N2 - 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.

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.

KW - X-ray diffraction

KW - alkane complexes

KW - cobalt

KW - periodic density functional theory

KW - single crystals

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

U2 - 10.1002/anie.201914940

DO - 10.1002/anie.201914940

M3 - Article

C2 - 31943626

SN - 1433-7851

VL - 59

SP - 6177

EP - 6181

JO - Angewandte Chemie International Edition

JF - Angewandte Chemie International Edition

IS - 15

ER -