2024-03-29T07:17:07Zhttps://eprints.lib.hokudai.ac.jp/dspace-oai/requestoai:eprints.lib.hokudai.ac.jp:2115/82972022-11-17T02:08:08Zhdl_2115_20039hdl_2115_116Magnetic Interactions of (μ-Pyrazolato)-Bridged Copper(II) Complexes Determined by Solid-State MAS NMROomomo, TakayukiMaruta, GoroTakeda, Sadamulocal magnetic structuressolid-state 13C-NMRsolid-state 2H-NMRhyperfine coupling constantdistribution of electron spin density433We 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.ElsevierJournal Articleapplication/pdfhttp://hdl.handle.net/2115/8297https://eprints.lib.hokudai.ac.jp/dspace/bitstream/2115/8297/1/T060oomomo2.pdf0277-5387Polyhedron2416-17243124362005-11-17enginfo:doi/10.1016/j.poly.2005.03.049author