Supplementary data for the article: Uraev, A. I.; Nefedov, S. E.; Lyssenko, K. A.; Vlasenko, V. G.; Ikorskii, V. N.; Garnovskii, D. A.; Makarova, N. I.; Levchenkov, S. I.; Shcherbakov, I. N.; Milenković, M. R.; Borodkin, G. S. Synthesis, Structure, Spectroscopic Studies and Magnetic Properties of Cu2N2O4-, Cu2N2O2(S2)-, Cu2N2S4-Chromophores Based on Aminomethylene Derivatives of Pyrazole-5-One(Thione). Polyhedron 2020, 188, 114623. https://doi.org/10.1016/j.poly.2020.114623

Supplementary material for: [https://doi.org/10.1016/j.poly.2020.114623]Related to published version: [https://cherry.chem.bg.ac.rs/handle/123456789/4221

High-Throughput Small-Molecule Crystallography at the ‘Belok’ Beamline of the Kurchatov Synchrotron Radiation Source: Transition Metal Complexes with Azomethine Ligands as a Case Study

This paper concisely describes capabilities of the ‘Belok’ beamline at the Kurchatov synchrotron radiation source, related to high-throughput small-molecule X-ray crystallography. As case examples, a series of four novel transition metal complexes with azomethine ligands were selected. The complexes demonstrate somewhat unexpected changes in the coordination geometry and nuclearity in response to the introduction of substituents in the ligand’s periphery

Synthesis, structure, spectroscopic studies and magnetic properties of Cu2N2O4-, Cu2N2O2(S2)-, Cu2N2S4-chromophores based on aminomethylene derivatives of pyrazole-5-one(thione)

The aminomethylene derivatives of pyrazole-5-one (6) and pyrazole-5-thione (7) were synthesized in the reaction of 2-aminophenol (4) with corresponding 1-phenyl-3-methyl-5-X-pyrazole-4-carbaldehyde (1, X = hydroxy) or (2, X = sulfanyl). Reaction of 2-aminobenzenethiol (5) with 1-R-3-methyl-5-sulfanyl-pyrazole-4-carbaldehydes (2, R = phenyl and 3, R = isopropyl) results in the formation of disulfide compounds 8 and 9. The structures of compounds 6–9 were determined by IR and NMR spectroscopy and elemental analysis. The reaction of each ligand 6–9 with copper(II) acetate monohydrate in ethanol resulted in dinuclear metal-chelates with Cu2N2O4, Cu2N2O2S2, Cu2N2S4 chromophores. All complexes were characterized with C, H, N elemental analysis, FT-IR, ESR and X-ray absorption spectroscopy. The structures of the complexes 11 and 13 were determined by X-ray single-crystal diffraction. The variable-temperature magnetic susceptibility measurements in the 2–300 K temperature range were performed and the influence of the type of bridging atoms on the magnetic and spectral properties was discussed. The nature of magnetic and spectral properties of the copper chelates was analyzed using DFT quantum-chemical calculations within broken-symmetry and time dependent (TD DFT) approximations, correspondingly.Supplementary material: [https://cherry.chem.bg.ac.rs/handle/123456789/4236

Synthesis, Structure, Spectral-Luminescent Properties, and Biological Activity of Chlorine-Substituted <i>N</i>-[2-(Phenyliminomethyl)phenyl]-4-methylbenzenesulfamide and Their Zinc(II) Complexes

New azomethine compounds of 2-(N-tosylamino)benzaldehyde or 5-chloro-2-(N-tosylamino)benzaldehyde and the corresponding chlorine-substituted anilines, zinc(II) complexes based on them have been synthesized. The structures of azomethines and their complexes were determined by elemental analysis, IR, 1H NMR, X-ray spectroscopy, and X-ray diffraction. It is found that all ZnL2 complexes have a tetrahedral structure according to XAFS and X-ray diffraction data. The photoluminescent properties of azomethines and zinc complexes in methylene chloride solution and in solid form have been studied. It is shown that the photoluminescence quantum yields of solid samples of the complexes are an order of magnitude higher compared to the solutions and range from 11.34% to 48.3%. The thermal properties of Zn(II) complexes were determined by thermal gravimetric analysis (TGA) and differential scanning calorimetry. The TGA curves of all the compounds suggest their high thermal stability up to temperatures higher than 290 °C. The electrochemical properties of all complexes were investigated by the cyclic voltammetry method. The multilayered devices ITO/PEDOT:PSS/NPD/Zn complex/ TPBI/LiF/Al with wide electroluminescence (EL) color range spanning the range from bluish-green (494 nm) to green (533 nm) and the high values of brightness, current and power efficiency were fabricated. The biological activity of azomethines and zinc complexes has been studied. In the case of complexes, the protistocidal activity of the zinc complex with azomethine of 5-chloro-2-(N-tosylamino)benzaldehyde with 4-chloroaniline was two times higher than the activity of the reference drug toltrazuril