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., Le Roy, Jennifer J., López, Isidoro, Carter, Emma ORCID: https://orcid.org/0000-0001-6691-2377, Llobet, Antoni, Macgregor, Stuart A., Mahon, Mary F., Murphy, Damien Martin ORCID: https://orcid.org/0000-0002-5941-4879, Murugesu, Muralee and Whittlesey, Michael 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) , pp. 13640-13643. 10.1021/ja407004y

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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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	American Chemical Society
ISSN:	0002-7863
Funders:	EPSRC
Last Modified:	11 Dec 2022 09:20
URI:	https://orca.cardiff.ac.uk/id/eprint/51144

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