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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

Poulten, Rebecca C., Page, Michael J., Algarra, Andrés G., Le Roy, Jennifer J., López, Isidoro, Carter, Emma, Llobet, Antoni, Macgregor, Stuart A., Mahon, Mary F., Murphy, Damien Martin, 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: 15 Nov 2017 22:58
URI: http://orca.cf.ac.uk/id/eprint/51144

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