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

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Title: Solid-state high-resolution NMR studies on spin density distribution of a ferromagnetic coordination polymer: Ni(NCS)2(Him)2
Authors: Maruta, Goro Browse this author
Takeda, Sadamu Browse this author
Keywords: imidazole
solid-state high-resolution NMR
magnetic property
coordination polymer
spin density distribution
Issue Date: 17-Nov-2005
Publisher: Elsevier
Journal Title: Polyhedron
Volume: 24
Issue: 16-17
Start Page: 2424
End Page: 2430
Publisher DOI: 10.1016/j.poly.2005.03.048
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 AC = +0.57, +0.69, +1.88 MHz for 2-, 4-, 5-carbon and AH = +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 dx2*y2 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.
Description URI: http://www.sciencedirect.com/science/journal/02775387
Type: article (author version)
URI: http://hdl.handle.net/2115/8296
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 丸田 悟朗

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