Magnetic interactions of (μ-pyrazolato)-bridged copper(II) complexes determined by solid-state MAS NMR |
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| Affiliation: | 1. Faculty of Sciences, University of Novi Sad, Trg D. Obradovića 3, 21000 Novi Sad, Serbia;2. Faculty of Sciences, University of Kragujevac, R. Domanovica 12, 34000 Kragujevac, Serbia;3. Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva cesta 5, 1000 Ljubljana, Slovenia;1. Chemnitz University of Technology, Institute of Chemistry, Strasse der Nationen 62, D-09107 Chemnitz, Germany;2. Chemnitz University of Technology, Institute of Physics, Reichenhainer Strasse 70, D-09107 Chemnitz, Germany;3. University Karlsruhe, Institute of Inorganic Chemistry, Engesserstrasse 15, D-76131 Karlsruhe, Germany;4. University of Florence, Department of Chemistry, Via della Lastruccia 3, 50019 Florence, Italy;1. Department of Chemistry, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand;2. Department of Chemistry, Faculty of Science, Prince of Songkla University, Hatyai, Songkla 90112, Thailand;3. Department of Physics, Faculty of Science and Technology, Thammasat University Rangsit, Pathumthani 12121, Thailand;1. Department of Chemistry and the Institute of Functional Nanomaterials, University of Puerto Rico, San Juan, PR 00931-3346, USA;2. Department of Chemistry, Zhengzhou University, Zhengzhou 450001, China |
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| 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 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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