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Magnetic Interactions of (μ-Pyrazolato)-Bridged Copper(II) Complexes Determined by Solid-State MAS NMR

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Title: Magnetic Interactions of (μ-Pyrazolato)-Bridged Copper(II) Complexes Determined by Solid-State MAS NMR
Authors: Oomomo, Takayuki Browse this author
Maruta, Goro Browse this author
Takeda, Sadamu Browse this author
Keywords: local magnetic structures
solid-state 13C-NMR
solid-state 2H-NMR
hyperfine coupling constant
distribution of electron spin density
Issue Date: 17-Nov-2005
Publisher: Elsevier
Journal Title: Polyhedron
Volume: 24
Issue: 16-17
Start Page: 2431
End Page: 2436
Publisher DOI: 10.1016/j.poly.2005.03.049
Abstract: We investigated electron spin densities of pyrazolato-bridged complexes [Cu(pz)2]n 1 and [Cu2(pz)2(NO3)(H2O)(phen)2]NO3 2 (Hpz = pyrazole, phen = 1, 10-phenanthroline) using solid-state high-resolution NMR to elucidate the magnetic interaction paths with the help of molecular orbital theory. We prepared deuterated analogue of these complexes, 1-d6 and 2-d6, to measure temperature dependence of 2H- and 13C-NMR shifts between 190 K and 350 K. The hyperfine coupling constants (HFCCs) and electron spin densities were determined from the slopes of the shifts as a function of the magnetic susceptibilities. The derived spin densities were all positive, which indicates the dominant magnetic interaction paths of these complexes are not π but σ orbitals of the pyrazolate ligand. The NMR results reasonably agreed with those of density functional theory (DFT) calculations for molecular models of 1 and 2.
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Type: article (author version)
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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