Synthesis, electronic structure, and magnetism of [Ni(6-Mes) 2]+: A two-coordinate nickel(I) complex stabilized by bulky N-heterocyclic carbenes

Rebecca C. Poulten; Michael J. Page; Andrés G. Algarra; Jennifer J. Le Roy; Isidoro López; Emma Carter; Antoni Llobet; Stuart A. Macgregor; Mary F. Mahon; Damien M. Murphy; Muralee Murugesu; Michael K. Whittlesey

doi:10.1021/ja407004y

Synthesis, electronic structure, and magnetism of [Ni(6-Mes) ₂]⁺: A two-coordinate nickel(I) complex stabilized by bulky N-heterocyclic carbenes

Rebecca C. Poulten
, Michael J. Page
, Andrés G. Algarra
, Jennifer J. Le Roy
, Isidoro López
, Emma Carter
, Antoni Llobet
, Stuart A. Macgregor
, Mary F. Mahon
, Damien M. Murphy
, Muralee Murugesu
, Michael K. Whittlesey

Department of Chemistry

Heriot-Watt University
University of Ottawa
Institute of Chemical Research of Catalonia (ICIQ)
Cardiff University

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

257 Citations (SciVal)

Abstract

The two-coordinate cationic Ni(I) bis-N-heterocyclic carbene complex [Ni(6-Mes)₂]Br (1) [6-Mes =1,3-bis(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydropyrimidin-2-ylidene] has been structurally characterized and displays a highly linear geometry with a C–Ni–C angle of 179.27(13)°. Density functional theory calculations revealed that the five occupied metal-based orbitals are split in an approximate 2:1:2 pattern. Significant magnetic anisotropy results from this orbital degeneracy, leading to single-ion magnet (SIM) behavior.

Original language	English
Pages (from-to)	13640-13643
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	135
Issue number	37
Early online date	23 Aug 2013
DOIs	https://doi.org/10.1021/ja407004y
Publication status	Published - 18 Sept 2013

Access to Document

10.1021/ja407004y

Cite this

Poulten, R. C., Page, M. J., Algarra, A. G., Le Roy, J. J., López, I., Carter, E., Llobet, A., Macgregor, S. A., Mahon, M. F., Murphy, D. M., Murugesu, M., & Whittlesey, M. K. (2013). Synthesis, electronic structure, and magnetism of [Ni(6-Mes) ₂]⁺: A two-coordinate nickel(I) complex stabilized by bulky N-heterocyclic carbenes. Journal of the American Chemical Society, 135(37), 13640-13643. https://doi.org/10.1021/ja407004y

Synthesis, electronic structure, and magnetism of [Ni(6-Mes) ₂]⁺: A two-coordinate nickel(I) complex stabilized by bulky N-heterocyclic carbenes. / Poulten, Rebecca C.; Page, Michael J.; Algarra, Andrés G. et al.
In: Journal of the American Chemical Society, Vol. 135, No. 37, 18.09.2013, p. 13640-13643.

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

Poulten, RC, Page, MJ, Algarra, AG, Le Roy, JJ, López, I, Carter, E, Llobet, A, Macgregor, SA, Mahon, MF, Murphy, DM, Murugesu, M & Whittlesey, MK 2013, 'Synthesis, electronic structure, and magnetism of [Ni(6-Mes) ₂]⁺: A two-coordinate nickel(I) complex stabilized by bulky N-heterocyclic carbenes', Journal of the American Chemical Society, vol. 135, no. 37, pp. 13640-13643. https://doi.org/10.1021/ja407004y

@article{7ce6b0659b85454c80aed244f9ab8f08,

title = "Synthesis, electronic structure, and magnetism of [Ni(6-Mes) 2]+: A two-coordinate nickel(I) complex stabilized by bulky N-heterocyclic carbenes",

abstract = "The two-coordinate cationic Ni(I) bis-N-heterocyclic carbene complex [Ni(6-Mes)2]Br (1) [6-Mes =1,3-bis(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydropyrimidin-2-ylidene] has been structurally characterized and displays a highly linear geometry with a C{\textendash}Ni{\textendash}C angle of 179.27(13)°. Density functional theory calculations revealed that the five occupied metal-based orbitals are split in an approximate 2:1:2 pattern. Significant magnetic anisotropy results from this orbital degeneracy, leading to single-ion magnet (SIM) behavior.",

author = "Poulten, \{Rebecca C.\} and Page, \{Michael J.\} and Algarra, \{Andr{\'e}s G.\} and \{Le Roy\}, \{Jennifer J.\} and Isidoro L{\'o}pez and Emma Carter and Antoni Llobet and Macgregor, \{Stuart A.\} and Mahon, \{Mary F.\} and Murphy, \{Damien M.\} and Muralee Murugesu and Whittlesey, \{Michael K.\}",

year = "2013",

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doi = "10.1021/ja407004y",

language = "English",

volume = "135",

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journal = "Journal of the American Chemical Society",

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AU - Poulten, Rebecca C.

AU - Page, Michael J.

AU - Algarra, Andrés G.

AU - Le Roy, Jennifer J.

AU - López, Isidoro

AU - Carter, Emma

AU - Llobet, Antoni

AU - Macgregor, Stuart A.

AU - Mahon, Mary F.

AU - Murphy, Damien M.

AU - Murugesu, Muralee

AU - Whittlesey, Michael K.

PY - 2013/9/18

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N2 - The two-coordinate cationic Ni(I) bis-N-heterocyclic carbene complex [Ni(6-Mes)2]Br (1) [6-Mes =1,3-bis(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydropyrimidin-2-ylidene] has been structurally characterized and displays a highly linear geometry with a C–Ni–C angle of 179.27(13)°. Density functional theory calculations revealed that the five occupied metal-based orbitals are split in an approximate 2:1:2 pattern. Significant magnetic anisotropy results from this orbital degeneracy, leading to single-ion magnet (SIM) behavior.

AB - The two-coordinate cationic Ni(I) bis-N-heterocyclic carbene complex [Ni(6-Mes)2]Br (1) [6-Mes =1,3-bis(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydropyrimidin-2-ylidene] has been structurally characterized and displays a highly linear geometry with a C–Ni–C angle of 179.27(13)°. Density functional theory calculations revealed that the five occupied metal-based orbitals are split in an approximate 2:1:2 pattern. Significant magnetic anisotropy results from this orbital degeneracy, leading to single-ion magnet (SIM) behavior.

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ER -

Synthesis, electronic structure, and magnetism of [Ni(6-Mes) ₂]⁺: A two-coordinate nickel(I) complex stabilized by bulky N-heterocyclic carbenes

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A COMBINED EXPERIMENTAL AND COMPUTATIONAL STUDY OF BOND ACTI VATION REACTIONS IN RUTHENIUM N-HETEROCYCLIC CARBENE COMPLEX

500 MHZ NMR SPECTROMETER TO SUPPORT ORGANIC, BIO-ORGANIC AND INORGANIC CHEMISTRY

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Synthesis, electronic structure, and magnetism of [Ni(6-Mes) 2]+: A two-coordinate nickel(I) complex stabilized by bulky N-heterocyclic carbenes

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A COMBINED EXPERIMENTAL AND COMPUTATIONAL STUDY OF BOND ACTI VATION REACTIONS IN RUTHENIUM N-HETEROCYCLIC CARBENE COMPLEX

500 MHZ NMR SPECTROMETER TO SUPPORT ORGANIC, BIO-ORGANIC AND INORGANIC CHEMISTRY

Cite this

Synthesis, electronic structure, and magnetism of [Ni(6-Mes) ₂]⁺: A two-coordinate nickel(I) complex stabilized by bulky N-heterocyclic carbenes