EFFECT OF THE NATURE OF NON-BRIDGING DONOR ATOMS ON THE STRUCTURE AND MAGNETIC PROPERTIES OF BINUCLEAR COPPER(II) COMPLEXES WITH HETEROCYCLIC AZOMETHYNE LIGANDS
S. I. Levchenkov1, I. N. Shcherbakov2, L. D. Popov2, A. I. Uraev2, K. Yu. Suponitskii3, A. A. Zubenko4, A. M. Ionov2, V. A. Kogan2
1Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, Russia
2Southern Federal University, Rostov-on-Don, Russia
3Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia
4North-Caucasian Zonal Research Veterinary Institute, Novocherkassk, Russia
Keywords: азометины, комплексные соединения, рентгеноструктурный анализ, магнетохимия, обменное взаимодействие, теория функционала плотности, azomethines, complex compounds, X-ray crystallographic analysis, magnetochemistry, exchange interaction, density functional theory
Abstract
Pyrazolate bridging binuclear copper(II) complex with a heterocyclic azomethyne ligand (a condensation product of 1,3-diaminopropanol-2 with 1-phenyl-3-methyl-4-formyl-5-mercaptopyrazole) is synthesized and structurally characterized. The structure of the complex is compared with the structure of its pyrazolone analogue. It is shown that for the 2
J calculation the use of the previously optimized geometry rather than the geometry from the XRD data results in better agreement with the magnetochemical experiment.
DOI: 10.1134/S0022476615010163
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