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

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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.

Original languageEnglish
Pages (from-to)13640-13643
Number of pages4
JournalJournal of the American Chemical Society
Volume135
Issue number37
Early online date23 Aug 2013
DOIs
Publication statusPublished - 18 Sep 2013

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    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