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Magnetic Interactions of (μ-Pyrazolato)-Bridged Copper(II) Complexes Determined by Solid-State MAS NMR
| 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. |
| Description URI: | http://www.sciencedirect.com/science/journal/02775387 |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/8297 |
| 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)
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Submitter: 丸田 悟朗
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