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

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

Keywords

  • SINGLE-MOLECULE MAGNET
  • II COMPLEXES
  • LARGE SPIN
  • ANISOTROPY
  • LIGANDS
  • CRYSTALLINE

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