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 Lopez; Emma Carter; Antoni Llobet; Stuart Alan 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 Lopez, Emma Carter, Antoni Llobet^*, Stuart Alan Macgregor, Mary F Mahon, Damien M Murphy, Muralee Murugesu, Michael K Whittlesey

^*Corresponding author for this work

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

256 Citations (Scopus)

Abstract

The two-coordinate cationic Ni(1) 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)degrees. 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
DOIs	https://doi.org/10.1021/ja407004y
Publication status	Published - 18 Sept 2013

Keywords

SINGLE-MOLECULE MAGNET
II COMPLEXES
LARGE SPIN
ANISOTROPY
LIGANDS
CRYSTALLINE

Access to Document

10.1021/ja407004y

Cite this

Poulten, R. C., Page, M. J., Algarra, A. G., Le Roy, J. J., Lopez, 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

@article{d5e7dd21570241889b41fa25790e7216,

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(1) 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)degrees. 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.",

keywords = "SINGLE-MOLECULE MAGNET, II COMPLEXES, LARGE SPIN, ANISOTROPY, LIGANDS, CRYSTALLINE",

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

year = "2013",

month = sep,

day = "18",

doi = "10.1021/ja407004y",

language = "English",

volume = "135",

pages = "13640--13643",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "37",

}

Poulten, RC, Page, MJ, Algarra, AG, Le Roy, JJ, Lopez, 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

TY - JOUR

T1 - Synthesis, electronic structure, and magnetism of [Ni(6-Mes)2]+

T2 - a two-coordinate nickel(I) complex stabilized by bulky N-heterocyclic carbenes

AU - Poulten, Rebecca C

AU - Page, Michael J

AU - Algarra, Andrés G

AU - Le Roy, Jennifer J.

AU - Lopez, Isidoro

AU - Carter, Emma

AU - Llobet, Antoni

AU - Macgregor, Stuart Alan

AU - Mahon, Mary F

AU - Murphy, Damien M

AU - Murugesu, Muralee

AU - Whittlesey, Michael K

PY - 2013/9/18

Y1 - 2013/9/18

N2 - The two-coordinate cationic Ni(1) 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)degrees. 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(1) 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)degrees. 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.

KW - SINGLE-MOLECULE MAGNET

KW - II COMPLEXES

KW - LARGE SPIN

KW - ANISOTROPY

KW - LIGANDS

KW - CRYSTALLINE

U2 - 10.1021/ja407004y

DO - 10.1021/ja407004y

M3 - Article

C2 - 23971827

SN - 0002-7863

VL - 135

SP - 13640

EP - 13643

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 37