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X-ray diffraction, magnetochemical, and quantum chemical study of the structure and properties of binuclear copper(II) complexes

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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.

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Correspondence to S. A. Nikolaevskii.

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Original Russian Text © S.A. Nikolaevskii, A.S. Burlov, A.S. Bogomyakov, V.G. Vlasenko, D.A. Garnovskiy, A.G. Starikov, Ya.V. Zubavichus, I.S. Vasilchenko, S.I. Levchenkov, A.I. Uraev, 2012, published in Zhurnal Obshchei Khimii, 2012, Vol. 82, No. 11, pp. 1778–1784.

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Nikolaevskii, S.A., Burlov, A.S., Bogomyakov, A.S. et al. X-ray diffraction, magnetochemical, and quantum chemical study of the structure and properties of binuclear copper(II) complexes. Russ J Gen Chem 82, 1770–1776 (2012).

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