X-ray diffraction, magnetochemical, and quantum chemical study of the structure and properties of binuclear copper(II) complexes
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- Nikolaevskii, S.A., Burlov, A.S., Bogomyakov, A.S. et al. Russ J Gen Chem (2012) 82: 1770. doi:10.1134/S1070363212110047
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The binuclear chelates of copper(II) based on the tridentate azomethine ligands were synthesized and characterized by elemental analysis, IR, 1H NMR spectroscopy, X-ray absorption spectroscopy (XANES and EXAFS), and magnetic measurements. The quantum-chemical study of the structure and calculation of magnetic properties of the obtained metal-chelates was performed using the density functional theory with the broken symmetry technique. The performed magnetochemical studies in the temperature range 2–300 K suggest the existence of antiferromagnetic exchange interaction in all obtained complexes. The parameters of the exchange interaction −2J > 260 cm−1 were determined experimentally for all compounds, the experimental data is in a good agreement with the results of quantum-chemical calculations.