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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasiliev A. D., Golovnev N. N.
Заглавие : Crystal structure of two ionic sparfloxacin compounds
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 56, Is. 5. - P.907-911. - ISSN 00224766 (ISSN), DOI 10.1134/S0022476615050121
Примечания : Cited References: 20
Предметные рубрики: ANTIBACTERIAL AGENTS
QUINOLONE
MONOHYDRATE
COMPLEXES
Ключевые слова (''Своб.индексиров.''): crystal structure--hydrogen bonds--sparfloxacindi-ium cation--zinc and cadmium tetrahalide anions--π-π interaction
Аннотация: The structure of two new ionic compounds of sparfloxacin (C19H22F2N4O3, SfH), SfH3[ZnCl4]•1.5H2O (I) and SfH3[CdBr4]•H2O (II), is determined. Crystallographic data are as follows: for I a = 14.505(3) Å, b = 12.615(3) Å, c = 29.118(7) Å, V = 5254(4)Å3, space group Pbca, Z = 8; for II a = 13.2822(5) Å, b = 10.2564(4) Å, c = 21.3250(8) Å, β = 100.7248(4)°, V = 2854.3(3) Å3, space group P21/ n, Z = 4. The structures of the compounds are stabilized by intra- and intermolecular hydrogen bonds and the structure of I is additionally stabilized by the π-π interaction between the SfH 3 2+ ions. © 2015 Pleiades Publishing, Ltd.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasil'ev A. D., Golovnev N. N.
Заглавие : Sparfloxacindium tetrabromidocuprate(II) monohydrate crystal structure
Место публикации : Russ. J. Inorg. Chem.: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 59, Is. 4. - P.322-325. - ISSN 0036-0236, DOI 10.1134/S0036023614040214. - ISSN 1531-8613
Примечания : Cited References: 18
Предметные рубрики: COMPLEXES
QUINOLONE
Аннотация: Structure solution has been carried out for a compound containing doubly charged sparfloxacindium cation, namely ((C19H24F2N4O3)[CuBr4] · H2O (I), where C19H22F2N4O3 is sparfloxacin. The crystals of I are orthorhombic with a = 14.533(4) Å, b = 12.557(4) Å, c = 29.370(9) Å, V = 2360(3) Å3, space group Pbca, Z = 8. In compound I, unlike in similar compounds of other fluoroquinolones, the second proton is attached to the sparfloxacin through the amino nitrogen atom instead of being attached through the ketone oxygen atom. This specific protonation feature of SfH is manifested in the specifics of supramolecular organization of I.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ma, Xiaozhou, Suturina, Elizaveta A., Rouzieres, Mathieu, Platunov M. S., Wilhelm, Fabrice, Rogalev, Andrei, Clerac, Rodolphe, Dechambenoit, Pierre
Заглавие : Using Redox-Active pi Bridging Ligand as a Control Switch of Intramolecular Magnetic Interactions
Коллективы : ANRFrench National Research Agency (ANR) [ANR-16-CE29-0001-01]; University of Bordeaux; Region Nouvelle Aquitaine; CNRSCentre National de la Recherche Scientifique (CNRS); MOLSPIN COST actionEuropean Cooperation in Science and Technology (COST) [CA15128]; Chinese Scholarship Council (CSC)China Scholarship Council; EPSRCEngineering & Physical Sciences Research Council (EPSRC) [EP/N006895/1]; IRIDIS High Performance Computing Facility; University of Southampton; RSC
Место публикации : J. Am. Chem. Soc. - 2019. - Vol. 141, Is. 19. - P.7721-7725. - ISSN 0002-7863, DOI 10.1021/jacs.9b03044
Примечания : Cited References: 38. - This work was supported by the ANR (ANR-16-CE29-0001-01, Active-Magnet project), the University of Bordeaux, the Region Nouvelle Aquitaine, the CNRS, the MOLSPIN COST action CA15128 and the Chinese Scholarship Council (CSC) for the PhD funding of X.M. E.A.S. thanks EPSRC for support (EP/N006895/1), the IRIDIS High Performance Computing Facility and associated services at the University of Southampton and RSC for travel grant. The authors thank also S. De, D. Woodruff, P. Perlepe, I. Oyarzabal, and S. Exiga for their assistance and fruitful discussions as well as the GdR MCM-2.
Предметные рубрики: GROUND-STATE
COMPLEXES
Аннотация: Intramolecular magnetic interactions in the dinuclear complexes [(tpy)Ni(tphz)Ni(tpy)]n+ (n = 4, 3, and 2; tpy, terpyridine; tphz, tetrapyridophenazine) were tailored by changing the oxidation state of the pyrazine-based bridging ligand. While its neutral form mediates a weak antiferromagnetic (AF) coupling between the two S = 1 Ni(II), its reduced form, tphz•–, promotes a remarkably large ferromagnetic exchange of +214(5) K with Ni(II) spins. Reducing twice the bridging ligand affords weak Ni–Ni interactions, in marked contrast to the Co(II) analogue. Those experimental results, supported by a careful examination of the involved orbitals, provide a clear understanding of the factors which govern strength and sign of the magnetic exchange through an aromatic bridging ligand, a prerequisite for the rational design of strongly coupled molecular systems and high TC molecule-based magnets.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sukhikh, Taisiya S., Khisamov, Radmir M., Bashirov D. A., Komarov, Vladislav Yu, Molokeev M. S., Ryadun, Alexey A., Benassi E., Konchenko, Sergey N.
Заглавие : Tuning of the coordination and emission properties of 4-amino-2,1,3-benzothiadiazole by introduction of diphenylphosphine group
Коллективы : Russian Science FoundationRussian Science Foundation (RSF) [19-73-00030]; RFBRRussian Foundation for Basic Research (RFBR) [19-52-80003]
Место публикации : Cryst. Growth Des. - 2020. - Vol. 20, Is. 9. - P.5796-5807. - ISSN 1528-7483, DOI 10.1021/acs.cgd.0c00406. - ISSN 1528-7505(eISSN)
Примечания : Cited References: 58. - This work is supported by the Russian Science Foundation (project no. 19-73-00030) and partly by RFBR (viz., powder XRD data processing and determination of the structure of 1. CINF7/INFHINF8/INF using powder XRD) according to the research project no. 19-52-80003. We acknowledge the European Synchrotron Radiation Facility for provision of synchrotron radiation facilities and thank Prof. Andrew N. Fitch. We are grateful to Siberian Supercomputer Centre of Institute of Computational Mathematics and Mathematical Geophysics for computational capability and thank the technical staff of the Institute for the assistance
Предметные рубрики: COMPLEXES
BENZOTHIADIAZOLE
CHEMISTRY
SUBSTITUENTS
LIGANDS
PROGRAM
Аннотация: A novel amino-benzothiadiazole bearing diphenylphosphine groups (L) was designed and synthesized. A number of its coordination compounds of Cu(I) (1·0.75C7H8, 2a,b), Pd(II) (4), and Pt(II) (5) were prepared demonstrating the coordination of L ligand via N and/or P atoms. The reaction with strong Lewis acid Zn(II) resulted in the rearrangement of P—N—P to P–P–N moiety and formation of complex 3. The structures of L, 2–5 were determined by single crystal X-ray (XRD) diffraction, while that of 1·0.75C7H8 was determined by powder XRD analysis. Intermolecular secondary bonding of S···S interactions in the compounds, unusual for benzothiadiazoles, was discussed supported by quantum chemical calculations. Differences in the structures of the compounds cause significant changes of photophysical properties. In particular, the position of the electronic absorption band is featured by the conformation of L, viz., the dihedral angle between the benzothiadiazole unit and the P—N—P moiety, as proved by TD-DFT calculations performed on model molecules. The photophysical properties of the compounds also strongly depend on the coordination mode of L: the presence of a bond between the metal and the N atom of the thiadiazole unit plays an essential role in defining the position of the absorption and emission bands as well as emission lifetime of these compounds. The thermally activated delayed fluorescence and phosphorescence mechanisms in a thermal equilibrium were determined for 1·0.75C7H8. Complex 5 features a broad emission band spanning the entire visible region; moreover, it shows an unusual clear-white luminescence, which remains visible even in the daylight.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Tarasova L. S., Atuchin V. V., Vladimirova N. I.
Заглавие : The 5-(isopropylidene)-2-thiobarbituric acid: Preparation, crystal structure, thermal stability and IR-characterization
Место публикации : J. Mol. Struct.: Elsevier Science, 2014. - Vol. 1068. - P.216-221. - ISSN 0022-2860, DOI 10.1016/j.molstruc.2014.04.024. - ISSN 1872-8014
Примечания : Cited References: 30. - V.V.A. is grateful to the Ministry of Education and Science of Russian Federation for the financial support of the investigation.
Предметные рубрики: 2-THIOBARBITURIC ACID
COMPLEXES
DERIVATIVES
Ключевые слова (''Своб.индексиров.''): 5-(isopropylidene)-2-thiobarbituric acid--synthesis--thiobarbituric acid--x-ray diffraction--infrared spectroscopy--thermography
Аннотация: 5-(Isopropylidene)-2-thiobarbituric acid (1), C7H8N2O2S, has been crystallized by reacting 2-thiobarbituric acid with excessing acetone for 5–6 days under ambient conditions. The pale yellow crystals have been investigated using X-ray single crystal and powder techniques and characterized by differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The compound crystallizes in the monoclinic system with a = 8.8268(19) Å, b = 12.044(3) Å, c = 8.0998(19) Å, β = 105.388(6)°, Z = 4, V = 830.2(3) Å3, space group P21/c. The geometric parameters of the heterocycle of the molecule 1 are similar to those found previously for the molecule of thionedicarbonyl tautomer in polymorphic modifications of 2-thiobarbituric acid. Infrared spectroscopy also evidences the thionedicarbonyl structure of the 1 heterocyclic ring. Intermolecular NH⋯O hydrogen bonds join the molecules in the chains along b axis. The 1 compound is thermally stable up to 230.0 °С and melts with decomposition at 261.4 °C. The results of mass spectrometric analysis are consistent with the structural parameters found by X-ray diffraction methods.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K.
Заглавие : Structure of Barbituratobis(2,2'-Dipyridyl)copper(II) Heptahydrate
Коллективы : Ministry of Education and Science of the Russian Federation [4.7666.2017/BCh]
Место публикации : Russ. J. Coord. Chem. - 2019. - Vol. 45, Is. 8. - P.569-572. - ISSN 1070-3284, DOI 10.1134/S1070328419080037. - ISSN 1608-3318(eISSN)
Примечания : Cited References: 25. - This work was supported by the Ministry of Education and Science of the Russian Federation in the framework of the state task for the Siberian Federal University for 2017-2019 (4.7666.2017/BCh).
Предметные рубрики: IONIC CO-CRYSTALS
BARBITURIC-ACID
COMPLEXES
STATE
Аннотация: The structure of the complex [Cu(Bipy)2(BA)] ∙ 7H2O (I), where Bipy is 2,2'-dipyridyl, and BA2– is the barbituric acid anion (H2BA), is determined (CIF file CCDC no. 1887338). The thermal decomposition and IR spectrum of complex I are studied. The crystals are orthorhombic: a = 26.118(3), b = 27.685(3), c = 15.683(2) Å, V = 11 370(2) Å3, space group Fdd2, Z = 16. The discrete structure of the polar crystal consists of neutral [Cu(Bipy)2(BA)] particles and molecules of crystallisation water . The Cu2+ ion is bound to the N atoms of two bidentate Bipy molecules and the N atom of the BA2− ion at the vertices of the trigonal bipyramid CuN5. Compound I is the first example of the metal complex only with the N-coordinated anions of barbituric acid (BA2−, НBA−). The structure is stabilized by hydrogen bonds O−H∙∙∙O and N−H∙∙∙O to form a three-dimensional network with the π–π interaction between the Bipy molecules. The compound begins to lose water at ~50°С and is completely dehydrated above 200°С.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fokina V. D., Bovina A. F., Bogdanov E. V., Pogorel'tsev E. I., Laptash N. M., Gorev M. V., Flerov I. N.
Заглавие : Specific heat, cell parameters, phase T-p diagram, and permittivity of cryolite (NH4)(3)Nb(O-2)(2)F-4
Разночтения заглавия :авие SCOPUS: Specific heat, cell parameters, phase T-p diagram, and permittivity of cryolite (NH4)3Nb(O2)2F4
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 53, Is. 10. - P2147-2153. - ISSN 1063-7834, DOI 10.1134/S1063783411100131
Примечания : Cited References: 19. - This study was performed within the Interdisciplinary integration project of the Siberian Branch of the Russian Academy of Science no. 34 and supported by the grant of the President of the Russian Federation for Leading Scientific Schools of the Russian Federation (NSh-4645.2010.2).
Предметные рубрики: CRYSTAL-STRUCTURES
TRANSITIONS
(NH4)(3)TIOF5
OXYFLUORIDE
COMPLEXES
CAPACITY
DISORDER
Аннотация: The temperature dependences of the specific heat, unit cell parameters, susceptibility to hydrostatic pressure, and permittivity of cryolite (NH4)(3)Nb(O-2)(2)F-4 have been studied. Phase transitions of nonferroelectric nature have been detected. Entropy parameters point to the relation of structure distortions to ordering processes.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasilchenko D., Vorob'eva S., Tkachev S., Baidina I. A., Belyaev A., Korenev S., Solovyov L., Vasiliev A. D.
Заглавие : Rhodium(III) speciation in concentrated nitric acid solutions
Коллективы : Russian Foundation for Basic Research [16-03-00549 A]; Ministry for Education and Science of the Russian Federation
Место публикации : Eur. J. Inorg. Chem.: Wiley-VCH Verlag, 2016. - Vol. 2016, Is. 23. - P.3822-3828. - ISSN 1434-1948, DOI 10.1002/ejic.201600523. - ISSN 1099-0682(eISSN)
Примечания : Cited References:31. - This work was supported by the Russian Foundation for Basic Research (grant number 16-03-00549 A). D. V. thanks the Ministry for Education and Science of the Russian Federation for the award of a President of the Russian Federation for Young Scientists Fellowship.
Предметные рубрики: MAGNETIC-RESONANCE
FISSION PLATINOIDS
AQUEOUS-SOLUTIONS
PT-195 NMR
RH(III)
SPECTROSCOPY
CHEMISTRY
DISSOCIATION
PLATINUM(IV)
COMPLEXES
Ключевые слова (''Своб.индексиров.''): rhodium--nmr spectroscopy--nitrates
Аннотация: The interaction of rhodium(III) aqua ions with nitrate ions in 3–16 m nitric acid solutions has been studied by 103Rh and 15N NMR and Raman spectroscopy. The mononuclear complexes [Rh(H2O)6–n(NO3)n]3–n (n = 1–4) were found to be the only form of rhodium(III) existing in the solutions with the metal concentration in the range 0.2–1.3 m. The dynamics of the H2O → NO3– substitution process was studied at 80 °C. An increase in the average number of nitrate groups bonded to rhodium with increasing concentration of nitric acid was also determined. The fine crystalline salt Rb4trans-[Rh(H2O)2(NO3)4][Rh(NO3)6] was obtained by solvothermal concentration of the rhodium nitric acid solution on addition of rubidium nitrate. The structure of the salt was solved by the powder X-ray diffraction method, with monodentate coordination of nitrato ligands found for both the [Rh(NO3)6]3– and trans-[Rh(H2O)2(NO3)4]– anions.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhlin Y. L., Vorobyev S., Saikova S. V., Tomashevich Y., Fetisova O., Kozlova S., Zharkov S. M.
Заглавие : Preparation and characterization of colloidal copper xanthate nanoparticles
Коллективы : Russian Science Foundation [14-17-00280]
Место публикации : New J. Chem.: Royal Society of Chemistry, 2016. - Vol. 40, Is. 4. - P.3059-3065. - ISSN 1144-0546, DOI 10.1039/c6nj00098c. - ISSN 1369-9261(eISSN)
Примечания : Cited References:50. - This research was supported by the Russian Science Foundation grant 14-17-00280. We thank Dr Roberto Felix Duarte (HZB) and bilateral program "German-Russian laboratory at BESSY II" for assistance with the X-ray absorption experiments.
Предметные рубрики: X-ray-absorption
Self-assembled monolayers
Sulfide nanoparticles
Electronic-structure
Waste-water
Complexes
Flotation
Spectroscopy
Adsorption
Oxidation
Аннотация: Despite the important role of metal xanthates in a number of industrial processes and emerging applications, no attempts have been made to prepare the metal xanthate nanoparticles and to study colloidal solutions of insoluble heavy metal xanthates. Here, we examined the formation of colloidal copper xanthate particles during the reactions of aqueous solutions of cupric sulfate and various potassium xanthates, which occur in flotation and water treatment slurries and can be used to manufacture nanoparticles for materials science (e.g., as precursors for copper sulfide nanoparticles and biomedicine). The products were characterized using UV-vis absorption, dynamic light scattering, zeta potential measurements, transmission electron microscopy (TEM), electron diffraction, Fourier transform infrared spectroscopy, thermogravimetry, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy (XANES). Colloidal copper xanthates with compositions of ROCSSCu (R = ethyl, isopropyl, butyl, isobutyl, and amyl groups), disordered structures and average diameters of 20–80 nm easily formed and aggregated and were stable for at least several hours, especially if excessive xanthate was used. The hydrodynamic diameters of the nanoparticles were smaller at lower temperatures. Dixanthogens, which were produced in the reactions along with ROCSSCu, seemed to promote nanoparticle aggregation and precipitated with the copper xanthate, affecting their thermal decomposition. The TEM micrographs and S K- and Cu K-edge XANES spectra revealed core/shell particle morphologies, likely with Cu(I) bonded to four S atoms in the core and reduced copper coordination in the shell.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K., Vereshchagin S. N.
Заглавие : Polymeric lithium(I) diaquabarbiturate: Crystal structure
Коллективы : Ministry of Education and Science of the Russian Federation [3049]
Место публикации : Russ. J. Inorg. Chem.: MAIK Nauka-Interperiodica / Springer, 2017. - Vol. 62, Is. 6. - P.746-750. - ISSN 0036-0236, DOI 10.1134/S0036023617060092. - ISSN 1531-8613(eISSN)
Примечания : Cited References:23. - This work was performed in the Siberian Federal University within the State task of the Ministry of Education and Science of the Russian Federation for the period of 2014-2016 (project no. 3049).
Предметные рубрики: IONIC CO-CRYSTALS
BARBITURIC-ACID
COMPLEXES
NA
LI
Аннотация: The lithium(I) catena-diaquabarbiturate complex [Li(H2O)2(HBA–O,O′)]n (I), where Н2ВА is barbituric acid, has been structurally characterized by X-ray diffraction (CIF file CCDC no. 1447689), and its thermal decomposition and IR spectrum have been studied. Crystals of complex I are monoclinic, a = 6.4306(7) Å, b = 16.720(1) Å, c = 7.1732(8) Å, β = 108.253(4)°, V = 732.5(1) Å3, space group P21/c, and Z = 4. One independent μ2-bridging HBA– ligand is coordinated to two Li(I) ions via the two oxygen atoms of C4(6)=O carbonyl groups. Each Li+ ion is linked with two μ2-HBA– ions and two terminal water molecules at tetrahedron vertices. μ2-HBA– ions link tetrahedra into a chain. The structure is stabilized by multiple hydrogen bonds and π–π-interaction between HBA–. The shift of ν(C=O) vibration bands in the IR spectrum of complex I in comparison with Н2ВА towards lower frequencies agrees with the coordination of HBA– via oxygen atoms. The dehydration of complex I occurs in two stages in the regions of 100–150 and 150–240°C.
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