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Solid-state high-resolution NMR studies on spin density distribution of a ferromagnetic coordination polymer: Ni(NCS)2(Him)2

Authors
Journal
Polyhedron
0277-5387
Publisher
Elsevier
Publication Date
Volume
24
Identifiers
DOI: 10.1016/j.poly.2005.03.048
Keywords
  • Imidazole
  • Solid-State High-Resolution Nmr
  • Magnetic Property
  • Coordination Polymer
  • Spin Density Distribution
Disciplines
  • Physics

Abstract

Abstract We determined hyperfine coupling constants (hfcc) of the imidazole ligand in a ferromagnetic coordination polymer, di-μ-thiocyanatobis(imidazole)nickel(II), using 1H-, 2H-, and 13C-MAS-NMR. Partially or fully deuterated sample was prepared to measure temperature dependence of the isotropic shifts of NMR signals. We obtained hfcc of A C = +0.57, +0.69, +1.88 MHz for 2-, 4-, 5-carbon and A H = +0.66, +0.37, +0.48, +0.53 MHz for 1-, 2-, 4-, 5-proton in the imidazole ligand, respectively, which indicates that unpaired electron in d x 2 - y 2 orbital of Ni(II) ion delocalizes over the imidazole ligand. On the basis of the NMR and DFT results, we proposed an interchain superexchange pathway through N–H⋯S hydrogen bond.

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