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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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| Authors: | 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 |
| Institution: | 1. Research Institute of Physical and Organic Chemistry, Southern Federal University, ul. Stachki 194/2, Rostov-on-Don, 344090, Russia 2. Institute ??International Tomography Center,?? Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 3. Research Institute of Physics, Southern Federal University, Rostov-on-Don, Russia 4. Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, Russia 5. National Research Centre ??Kurchatov Institute,??, Moscow, Russia |
| Abstract: | 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?C300 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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