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Vasiliev, A. D.
Crystal structure of two ionic sparfloxacin compounds / A. D. Vasiliev, N. N. Golovnev // J. Struct. Chem. - 2015. - Vol. 56, Is. 5. - P. 907-911, DOI 10.1134/S0022476615050121. - Cited References: 20 . - ISSN 0022-4766

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
ANTIBACTERIAL AGENTS
   QUINOLONE
   MONOHYDRATE
   COMPLEXES
Кл.слова (ненормированные):
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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Публикация на русском языке Васильев, Александр Дмитриевич. Кристаллическая структура двух ионных соединений спарфлоксацина [Текст] / А. Д. Васильев, Н. Н. Головнёв // Журн. структ. химии. - Новосибирск : Изд-во СО РАН, 2015. - Т. 56 № 5. - С. 966-970

Держатели документа:
Siberian Federal University Russia, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Васильев, Александр Дмитриевич
Свободных экз. нет}
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Vasil'ev, A. D.
Sparfloxacindium tetrabromidocuprate(II) monohydrate crystal structure / A. D. Vasil'ev, N. N. Golovnev // Russ. J. Inorg. Chem. - 2014. - Vol. 59, Is. 4. - P. 322-325, DOI 10.1134/S0036023614040214. - Cited References: 18 . - ISSN 0036-0236. - ISSN 1531-8613

РУБ Chemistry, Inorganic & Nuclear
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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Публикация на русском языке Васильев, Александр Дмитриевич. Кристаллическая структура моногидрата тетрабромидокупрата(II) спарфлоксациндиума [Текст] / А. Д. Васильев, Н. Н. Головнев // Ж. неорган. химии : Наука, 2014. - Т. 59 №4. - С. 477-480

Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk, Russia

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Васильев, Александр Дмитриевич
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Using Redox-Active pi Bridging Ligand as a Control Switch of Intramolecular Magnetic Interactions / X. Z. Ma [et al.] // J. Am. Chem. Soc. - 2019. - Vol. 141, Is. 19. - P. 7721-7725, DOI 10.1021/jacs.9b03044. - 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. . - ISSN 0002-7863

РУБ Chemistry, Multidisciplinary
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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Держатели документа:
CNRS, CRPP, UMR 5031, F-33600 Pessac, France.
Univ Bordeaux, CRPP, UMR 5031, F-33600 Pessac, France.
Univ Bath, CSCT, Claverton Down, Bath BA2 7AY, Avon, England.
ESRF, CS 40220, F-38043 Grenoble 9, France.

Доп.точки доступа:
Ma, Xiaozhou; Suturina, Elizaveta A.; Rouzieres, Mathieu; Platunov, M. S.; Платунов, Михаил Сергеевич; Wilhelm, Fabrice; Rogalev, Andrei; Clerac, Rodolphe; Dechambenoit, Pierre; 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
}
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    Tuning of the coordination and emission properties of 4-amino-2,1,3-benzothiadiazole by introduction of diphenylphosphine group / T. S. Sukhikh, R. M. Khisamov, D. A. Bashirov [et al.] // Cryst. Growth Des. - 2020. - Vol. 20, Is. 9. - P. 5796-5807, DOI 10.1021/acs.cgd.0c00406. - 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 . - ISSN 1528-7483. - ISSN 1528-7505
   Перевод заглавия: Настройка координационных и эмиссионных свойств 4-амино-2,1,3-бензотиадиазола путем введения дифенилфосфиновой группы

РУБ Chemistry, Multidisciplinary + Crystallography + Materials Science, Multidisciplinary
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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Держатели документа:
Russian Acad Sci, Nikolaev Inst Inorgan Chem, Siberian Branch, Novosibirsk 630090, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Novosibirsk State Univ, Natl Res Univ, Dept Nat Sci, Novosibirsk 630090, Russia.
Shihexi Univ, Dept Chem, Shihezi 832000, Xinjiang, Peoples R China.

Доп.точки доступа:
Sukhikh, Taisiya S.; Khisamov, Radmir M.; Bashirov, D. A.; Komarov, Vladislav Yu; Molokeev, M. S.; Молокеев, Максим Сергеевич; Ryadun, Alexey A.; Benassi, E.; Konchenko, Sergey N.; Russian Science FoundationRussian Science Foundation (RSF) [19-73-00030]; RFBRRussian Foundation for Basic Research (RFBR) [19-52-80003]
}
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    The 5-(isopropylidene)-2-thiobarbituric acid: Preparation, crystal structure, thermal stability and IR-characterization / N. N. Golovnev [et al.] // J. Mol. Struct. - 2014. - Vol. 1068. - P. 216-221, DOI 10.1016/j.molstruc.2014.04.024. - 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. . - ISSN 0022-2860. - ISSN 1872-8014
   Перевод заглавия: 5-(изопропилиден)-2-тиобарбитуровая кислота: Синтез, кристаллическая структура, термическая стабильность и ИК характеризация

РУБ Chemistry, Physical
Рубрики:
2-THIOBARBITURIC ACID
COMPLEXES
DERIVATIVES
Кл.слова (ненормированные):
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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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Krasnoyarsk Sci Ctr SD RAS, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Novosibirsk State Univ, Lab Semicond & Dielect Mat, Novosibirsk 630090, Russia

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Tarasova, L. S.; Atuchin, V. V.; Vladimirova, N. I.
}
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Structure of Barbituratobis(2,2'-Dipyridyl)copper(II) Heptahydrate / N. N. Golovnev [et al.] // Russ. J. Coord. Chem. - 2019. - Vol. 45, Is. 8. - P. 569-572, DOI 10.1134/S1070328419080037. - 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). . - ISSN 1070-3284. - ISSN 1608-3318

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
IONIC CO-CRYSTALS
   BARBITURIC-ACID
   COMPLEXES
   STATE
Кл.слова (ненормированные):
copper(II) -- barbituric acid -- 2,2 '-dipyridyl -- complex -- structure -- properties
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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Публикация на русском языке Структура гаптагидрата барбитурато-бис-(2,2'-дипиридил)-меди(II) [Текст] / Н. Н. Головнев [и др.] // Координ. химия. - 2019. - Т. 45 № 8. - С. 481-484

Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia.
Russian Acad Sci, Kirenskii Inst Phys, Siberian Branch, Krasnoyarsk, Russia.
Far East State Transport Univ, Khabarovsk, Russia.
Russian Acad Sci, Favorskii Inst Chem, Siberian Branch, Irkutsk, Russia.

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I. V.; Lesnikov, M. K.; Ministry of Education and Science of the Russian Federation [4.7666.2017/BCh]
}
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Specific heat, cell parameters, phase T-p diagram, and permittivity of cryolite (NH4)(3)Nb(O-2)(2)F-4 / V. D. Fokina [et al.] // Phys. Solid State. - 2011. - Vol. 53, Is. 10. - P. 2147-2153, DOI 10.1134/S1063783411100131. - 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). . - ISSN 1063-7834

РУБ Physics, Condensed Matter
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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Держатели документа:
[Fokina, V. D.
Bovina, A. F.
Bogdanov, E. V.
Pogorel'tsev, E. I.
Gorev, M. V.
Flerov, I. N.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Laptash, N. M.] Russian Acad Sci, Inst Chem, Far Branch E, Vladivostok 690022, Russia
[Gorev, M. V.
Flerov, I. N.] Siberian Fed Univ, Inst Engn Phys & Radioelect, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch of the Russian Academy of Science, Akademgorodok 50, Krasnoyarsk 660036, Russian Federation
Institute of Chemistry, Far-East Branch of the Russian Academy of Sciences, pr. 100 Let Vladivostoku 159, Vladivostok 690022, Russian Federation
Institute of Engineering Physics and Radioelectronics, Siberian Federal University, pr. Svobodnyi 79, Krasnoyarsk 660041, Russian Federation

Доп.точки доступа:
Fokina, V. D.; Фокина, Валентина Дмитриевна; Bovina, A. F.; Бовина, Ася Федоровна; Bogdanov, E. V.; Богданов, Евгений Витальевич; Pogorel'tsev, E. I.; Laptash, N. M.; Gorev, M. V.; Горев, Михаил Васильевич; Flerov, I. N.; Флёров, Игорь Николаевич
}
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Rhodium(III) speciation in concentrated nitric acid solutions / D. Vasilchenko [et al.] // Eur. J. Inorg. Chem. - 2016. - Vol. 2016, Is. 23. - P. 3822-3828, DOI 10.1002/ejic.201600523. - 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. . - ISSN 1434-1948. - ISSN 1099-0682

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
MAGNETIC-RESONANCE
   FISSION PLATINOIDS
   AQUEOUS-SOLUTIONS
   PT-195 NMR
   RH(III)
   SPECTROSCOPY
   CHEMISTRY
   DISSOCIATION
   PLATINUM(IV)
   COMPLEXES
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, Nikolaev Inst Inorgan Chem, Siberian Branch, Novosibirsk 630090, Russia.
Novosibirsk State Univ, Novosibirsk 630090, Russia.
RAS, Inst Chem & Chem Technol, SB, Krasnoyarsk 660049, Russia.
RAS, Kirensky Inst Phys, SB, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Vasilchenko, D.; Vorob'eva, S.; Tkachev, S.; Baidina, I. A.; Belyaev, A.; Korenev, S.; Solovyov, L.; Vasiliev, A. D.; Васильев, Александр Дмитриевич; Russian Foundation for Basic Research [16-03-00549 A]; Ministry for Education and Science of the Russian Federation
}
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    Preparation and characterization of colloidal copper xanthate nanoparticles / Y. Mikhlin [et al.] // New J. Chem. - 2016. - Vol. 40, Is. 4. - P. 3059-3065, DOI 10.1039/c6nj00098c. - 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. . - ISSN 1144-0546. - ISSN 1369-9261
   Перевод заглавия: Получение и исследование коллоидных наночастиц ксантогената меди

РУБ Chemistry, Multidisciplinary
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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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Akad 50-24, Krasnoyarsk 6600036, Russia.
Siberian Fed Univ, Svobodny Pr 79, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Akad 50-38, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Mikhlin, Y. L.; Михлин, Юрий Леонидович; Vorobyev, S.; Saikova, S. V.; Сайкова, С. В.; Tomashevich, Y.; Fetisova, O.; Kozlova, S.; Zharkov, S. M.; Жарков, Сергей Михайлович; Russian Science Foundation [14-17-00280]
}
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10.

Polymeric lithium(I) diaquabarbiturate: Crystal structure / N. N. Golovnev [et al.] // Russ. J. Inorg. Chem. - 2017. - Vol. 62, Is. 6. - P. 746-750, DOI 10.1134/S0036023617060092. - 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). . - ISSN 0036-0236. - ISSN 1531-8613

РУБ Chemistry, Inorganic & Nuclear
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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Публикация на русском языке Кристаллическая структура полимерного диаквабарбитурата лития(I) [Текст] / Н. Н. Головнев [и др.] // Журн. неорг. химии : Наука, 2017. - Т. 62 № 6. - С. 761-765

Держатели документа:
Siberian Fed Univ, Svobodnyi Pr 79, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Akademgorodok 50-38, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Ul Serysheva 47, Khabarovsk 680021, Russia.
Russian Acad Sci, Siberian Branch, Inst Chem & Chem Technol, Akademgorodok 50-24, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Lesnikov, M. K.; Vereshchagin, S. N.; Ministry of Education and Science of the Russian Federation [3049]
}
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11.

Metal-organic magnets with large coercivity and ordering temperatures up to 242°C / P. Perlepe, I. Oyarzabal, A. Mailman [et al.] // Science. - 2020. - Vol. 370, Is. 6516. - P. 587-591, DOI 10.1126/science.abb3861. - Cited References: 42. - This work was supported by the University of Bordeaux, the Region Nouvelle Aquitaine, Quantum Matter Bordeaux, and the Centre National de la Recherche Scientifique (CNRS). I.O. and R.C. are grateful to the Basque Government for I.O.'s postdoctoral grant. K.S.P. thanks the VILLUM FONDEN for a Villum Young Investigator grant (15374). A.M. thanks JYU and the Academy of Finland (project 289172) for support . - ISSN 0036-8075. - ISSN 1095-9203

РУБ Multidisciplinary Sciences
Рубрики:
ROOM-TEMPERATURE
   CHROMIUM
   FERROMAGNETISM
   DIFFRACTION
   COMPLEXES
Аннотация: Magnets derived from inorganic materials (e.g., oxides, rare-earth–based, and intermetallic compounds) are key components of modern technological applications. Despite considerable success in a broad range of applications, these inorganic magnets suffer several drawbacks, including energetically expensive fabrication, limited availability of certain constituent elements, high density, and poor scope for chemical tunability. A promising design strategy for next-generation magnets relies on the versatile coordination chemistry of abundant metal ions and inexpensive organic ligands. Following this approach, we report the general, simple, and efficient synthesis of lightweight, molecule-based magnets by postsynthetic reduction of preassembled coordination networks that incorporate chromium metal ions and pyrazine building blocks. The resulting metal-organic ferrimagnets feature critical temperatures up to 242°C and a 7500-oersted room-temperature coercivity.

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Держатели документа:
Univ Bordeaux, CNRS, Ctr Rech Paul Pascal, UMR 5031, F-33600 Pessac, France.
Univ Bordeaux, Bordeaux INP, ICMCB, UMR 5026, F-33600 Pessac, France.
Univ Basque Country, UPV EHU, Chem Fac, Donostia San Sebastian 20018, Spain.
Univ Jyvaskyla, Dept Chem, FI-40014 Jyvaskyla, Finland.
ESRF European Synchrotron, CS, F-38043 Grenoble 9, France.
Swiss Norwegian Beamlines European Synchrotron Ra, F-38000 Grenoble, France.
Univ Bordeaux, CNRS, Lab Ondes & Matiere Aquitaine, F-33400 Talence, France.
Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England.
Univ Bordeaux, Bordeaux INP, ISM, UMR 5255, F-33400 Talence, France.
Tech Univ Denmark, Dept Chem, DK-2800 Lyngby, Denmark.
Kirensky Inst Phys, Fed Res Ctr KSC SB RAS, Krasnoyarsk 660036, Russia.
PSL Univ, Inst Mat Poreux Paris, UMR CNRS 8004, Ecole Normale Super, F-75005 Paris, France.

Доп.точки доступа:
Perlepe, Panagiota; Oyarzabal, Itziar; Mailman, Aaron; Yquel, Morgane; Platunov, M. S.; Платунов, Михаил Сергеевич; Dovgaliuk, Iurii; Rouzieres, Mathieu; Negrier, Philippe; Mondieig, Denise; Suturina, Elizaveta A.; Dourges, Marie-Anne; Bonhommeau, Sebastien; Musgrave, Rebecca A.; Pedersen, Kasper S.; Chernyshov, Dmitry; Wilhelm, Fabrice; Rogalev, Andrei; Mathoniere, Corine; Clerac, Rodolphe; University of Bordeaux; Region Nouvelle AquitaineRegion Nouvelle-Aquitaine; Quantum Matter Bordeaux; Centre National de la Recherche Scientifique (CNRS)Centre National de la Recherche Scientifique (CNRS); Basque GovernmentBasque Government; VILLUM FONDEN [15374]; Academy of FinlandAcademy of Finland [289172]
}
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12.

Kim, J.
Charge transfer and Mott-Hubbard excitations in FeBO3: An Fe K-edge resonant inelastic x-ray scattering study / J. . Kim, Y. . Shvyd'ko, S. G. Ovchinnikov // Phys. Rev. B. - 2011. - Vol. 83, Is. 23. - Ст. 235109, DOI 10.1103/PhysRevB.83.235109. - Cited References: 67. - Yu.Sh. acknowledges the long-standing effort of his colleagues from the IXS Collaborative Design Team in building MERIX instrument at the XOR-IXS 30-ID beamline at the APS, in particular, J. Hill, S. Coburn (BNL), C. Burns (WMU), E. Alp, T. Toellner, and H. Sinn (APS). He is also indebted to R. Khachatryan (APS), M. Wieczorek (APS), and A. Said (APS) for the help in manufacturing the Ge(620) analyzer. P. Siddons (BNL) is acknowledged for building the microstrip detector for the MERIX spectrometer. The help of the XOR-IXS 30-ID beamline personnel at the Advanced Photon Source: T. Roberts, A. Said, and M. Upton are greatly appreciated. Use of the Advanced Photon Source was supported by the US DOE, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. S.O. acknowledges Russian Academy of Science Physical Department program 5.7 "Strongly correlated electrons," RFFI Grant No. 09-02-00171, RFFI Grant No. 10-02-00251, and the Siberian-Ural integration Project No. 40. . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
TRANSITION-METAL COMPOUNDS
   ELECTRONIC-STRUCTURE
   OPTICAL-PROPERTIES
   ABSORPTION-SPECTRA
   EMISSION SPECTRA
   FERROMAGNET
   DEPENDENCE
   COMPLEXES
   RAMAN
Аннотация: Momentum-resolved resonant inelastic x-ray scattering (RIXS) spectroscopy has been carried out successfully at the Fe K-edge for the first time. The RIXS spectra of a FeBO3 single crystal reveal a wealth of information on similar or equal to 1-10 eV electronic excitations. The IXS signal resonates when the incident photon energy approaches the pre-edge (1s-3d) and the main-edge (1s-4p) of the Fe K-edge absorption spectrum. The RIXS spectra measured at the pre-edge and the main-edge show quantitatively different dependences on the incident photon energy, momentum transfer, photon polarization, and temperature. We present a multielectron analysis of the Mott-Hubbard (MH) and charge transfer (CT) excitations, and calculate their energies. Electronic excitations observed in the pre-edge and main-edge RIXS spectra are interpreted as MH and CT excitations, respectively. We propose the electronic structure around the chemical potential in FeBO3 based on the experimental data.

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Держатели документа:
[Kim, Jungho
Shvyd'ko, Yuri] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA
[Ovchinnikov, S. G.] Russian Acad Sci, Kirensky Inst, Siberian Div, Krasnoyarsk 660036, Russia
[Ovchinnikov, S. G.] Reshetnev Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
ИФ СО РАН
Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439, United States
Kirensky Institute, Siberian Division, Russian Academy of Sciences, 660036, Krasnoyarsk, Russian Federation
Reshetnev Siberian State Aerospace University, 660014, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Shvyd'ko, Y.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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13.

Ion-exchange sorption of palladium(II) from hydrochloric acid solutions in the presence of silver(I) / O. N. Kononova [et al.] // Russ. J. Phys. Chem. A. - 2018. - Vol. 92, Is. 10. - P. 2053-2059, DOI 10.1134/S0036024418100138. - Cited References: 36 . - ISSN 0036-0244. - ISSN 1531-863X

РУБ Chemistry, Physical
Рубрики:
PLATINUM-GROUP METALS
   RECOVERY
   COMPLEXES
   CHLORIDE
   PD(II)
Кл.слова (ненормированные):
palladium -- silver -- hydrochloric acid solutions -- sorption -- sorptive extraction
Аннотация: The sorptive extraction of palladium(II) chloride complexes in the presence of silver(I) chloride complexes from 2 and 4 M aqueous solutions of HCl with a series of Purolite anionites with different functional groups is studied. An anion exchange mechanism of sorption is identified from Raman spectroscopy data. Kinetic properties that are inherent to the investigated ionites and allow the elution of palladium(II) and silver(I) after their extraction in a dynamic mode are revealed.

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Публикация на русском языке Ионообменная сорбция палладия (II) в присутствии серебра (I) из солянокислых растворов [Текст] / О. Н. Кононова [и др.] // Журн. физ. химии. - 2018. - Т. 92 № 10. - С. 1641-1647

Держатели документа:
Siberian Fed Univ, Inst Nonferrous Met & Mat Sci, Krasnoyarsk 660025, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Kononova, O. N.; Duba, E. V.; Medovikov, D. V.; Krylov, A. S.; Крылов, Александр Сергеевич
}
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14.

    Influence of alkyl substituents in 1,3-diethyl-2-thiobarbituric acid on the coordination environment in M(H2O)2(1,3-diethyl-2-thiobarbiturate)2 M = Ca2+, Sr2+ / N. N. Golovnev [et al.] // J. Coord. Chem. - 2016. - Vol. 69, Is. 6. - P. 957-965, DOI 10.1080/00958972.2016.1149168. - Cited References: 42. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University in 2015-2016. V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for the financial support of the investigation. . - ISSN 0095-8972
   Перевод заглавия: Влияние алкильных заместителей в 1,3-диэтил-2-2тиобарбитуровой кислоты на координационное окружение в M(H2O)2(1,3-диэтил-2-тиобарбутурат)2 M = Ca2+, Sr2+

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
CRYSTAL-STRUCTURE
   2-THIOBARBITURIC ACID
   STRUCTURAL-CHARACTERIZATION
   THIOBARBITURIC ACID
   THERMAL-PROPERTIES
   HYDROGEN-BOND
   COMPLEXES
   DIFFRACTION
   NETWORKS
   POLYMERS
Кл.слова (ненормированные):
1,3-Diethyl-2-thiobarbituric acid -- alkaline earth metals -- coordination compound -- X-ray diffraction -- thermal analysis
Аннотация: Two new isostructural complexes, [Ca(H2O)2(μ2-Detba-O,O′)2]n (1) and [Sr(H2O)2(μ2-Detba-O,O′)2]n (2) (HDetba = 1,3-diethyl-2-thiobarbituric acid), were synthesized and characterized by single-crystal and powder X-ray diffraction analysis, TG-DSC, FT-IR, and emission spectroscopy. The single-crystal X-ray diffraction data revealed that 1 and 2 are polymeric where M2+ (M = Ca, Sr) is a six-coordinate octahedral binding four Detba− ions and two water molecules. The octahedra are linked through bridging Detba− ions forming a 2-D layer. Two intermolecular hydrogen bonds O–H…S in the crystal form a 3-D net. The comparison of M(Detba)2 and M(Htba)2 (H2tba = 2-thiobarbituric acid) structures showed that the coordination number of metals in M(Detba)2 does not exceed six and there are no π–π interactions, unlike compounds with Htba−; Detba− ions are only bridges in HDetba coordination compounds. Thermal decomposition of 1 and 2 includes dehydration, which mainly ends at 200 °C, and organic ligand oxidation at 300–350 °C with a release of CO2, SO2, H2O, NH3, and isocyanate. Upon excitation at 220 nm, 1 and 2 exhibit an intense emission maximum at 557 nm.

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Держатели документа:
Department of Chemistry, Siberian Federal University, Krasnoyarsk, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, Russian Federation
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, Novosibirsk, Russian Federation
Functional Electronics Laboratory, Tomsk State University, Tomsk, Russian Federation
Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Samoilo, A. S.; Atuchin, V. V.
}
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15.

    Hydrates [Na2(H2O)x](2-thiobarbiturate)2 (x = 3, 4, 5): crystal structure, spectroscopic and thermal properties / N. N. Golovnev [et al.] // J. Coord. Chem. - 2016. - Vol. 69, Is. 21. - P. 3219-3230, DOI 10.1080/00958972.2016.1228914. - Cited References:33. - This work was supported by the the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University [grant number 3049]. . - ISSN 0095-8972. - ISSN 1029-0389
   Перевод заглавия: Гидраты [Na2(H2O)x](2-thiobarbiturate)2 (x = 3, 4, 5): кристаллическая структура, спектроскопические и термические свойства

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
2-THIOBARBITURIC ACID
   COMPLEXES
   1,3-DIETHYL-2-THIOBARBITURATE
   TRANSFORMATION
   CESIUM
   Na
   Li
Кл.слова (ненормированные):
2-Thiobarbituric acid -- Sodium -- coordination compound -- X-ray diffraction -- infrared spectroscopy -- thermal analysis
Аннотация: The hydrates [Na2(H2O)3(Htba)2] (1) and [Na2(H2O)4(Htba)2] (2), where H2tba is 2-thiobarbituric acid, were obtained under different thermal conditions from aqueous solutions and were structurally characterized. The molecular and supramolecular structures were compared to the known structure of [Na2(H2O)5(Htba)2] (3). In polymeric 1–3, the Htba− ions are linked to Na+ through O and S forming octahedra. The decrease of the number of coordination water molecules led to an increase of the total number of bridge ligands (μ2-H2O, Htba−) and a change of the Htba− coordination. These factors induced higher distortion of the octahedra. It was assumed that hydrates, with a different number of coordinated water molecules, are more probable when the central metal has weaker bonds with O water molecules and with other ligands. The net topologies of 1–3 were compared. Thermal decomposition and IR spectra were analyzed for 1 and 2.

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Держатели документа:
Siberian Fed Univ, Dept Chem, Krasnoyarsk, Russia.
Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk, Russia.
Irkutsk Favorsky Inst Chem, Lab Phys Chem, Irkutsk, Russia.
Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk, Russia.
Tomsk State Univ, Funct Elect Lab, Tomsk, Russia.
Novosibirsk State Univ, Lab Semicond & Dielect Mat, Novosibirsk, Russia.

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, Irina V.; Atuchin, V. V.; Sidorenko, Maxim Y.; Ministry of Education and Science of the Russian Federation [3049]
}
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16.

Golovnev, N. N.
The crystal structure of lead(II) 1,3-diethyl-2-thiobarbiturate / N. N. Golovnev, M. S. Molokeev, I. I. Golovneva // Russ. J. Coord. Chem. - 2015. - Vol. 41, Is. 5. - P. 300-304, DOI 10.1134/S1070328415050012. - Cited References:25 . - ISSN 1070. - ISSN 1608-3318. -

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
HYDROGEN-BOND
   COMPLEXES
   ACID
   2-THIOBARBITURATE
   DIFFRACTION
   SERIES
Аннотация: The complex [Pb2(DETBA)4] n (I), where HDETBA is 1,3-diethyl-2-thiobarbituric acid (C8H12N2O2S), was obtained and structurally characterized by X-ray diffraction (CIF file CCDC no. 1031501). The crystals of complex I are trigonal: a = 12.9503(3), c = 32.077(1) Å, V = 4658.9(3) Å3, space group R3¯ , Z = 9. One of the crystallographically independent lead ions, Pb(1)2+, is coordinated in an octahedral fashion by six DETBA− ions through the O atoms. The other ion, Pb(2)2+, is coordinated to six DETBA− ions through three O atoms and three S atoms making up a trigonal prism. The polyhedra Pb(1)O6 and Pb(2)O6 are united through bridging DETBA− ions into infinite layers. The ligands are linked by neither intermolecular hydrogen bonds nor π-π interactions.

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Публикация на русском языке Головнёв, Николай Николаевич. Кристаллическая структура 1,3-диэтил-2-тиобарбитурата свинца(II) [Текст] / Н. Н. Головнёв, М. С. Молокеев, И. И. Головнева // Координ. химия : Наука, 2015. - Т. 41 № 5. - С. 266–270

Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk, Russia.
Far Eastern State Transport Univ, Khabarovsk, Russia.
State Agr Univ, Krasnoyarsk, Russia.

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Golovneva, I. I.
}
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17.

Golovnev, N. N.
Crystal structure of polymer hexaaqua-hexakis(2-thiobarbiturato)dieuropium(III) [Text] / N. N. Golovnev, M. S. Molokeev // Russ. J. Coord. Chem. - 2014. - Vol. 40, Is. 9. - P. 648-652, DOI 10.1134/S1070328414090036. - Cited References: 17. - This work was supported in the framework of the state program of the Ministry of Education and Science of the Russian Federation for research works of the Siberian Federal University in 2014. . - ISSN 1070-3284. - ISSN 1608-3318

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
COMPLEXES
2-THIOBARBITURATE
Аннотация: Complex [Eu2(HTBA)6(H2O)6] n (I), where H2TBA is 2-thiobarbituric acid C4H4N2O2S, is synthesized. Its structure is determined by X-ray diffraction analysis (CIF file CCDC 987519). The crystals of complex I are monoclinic: a = 14.1033(4) Å, b = 10.0988(4) Å, c = 15.4061(5) Å, β = 110.003(1)°, V = 2061.9(1) Å3, space group P2/n, Z = 2. All three independent ligands HTBA− are coordinated to Eu3+ through oxygen atoms. Six HTBA− ions (two terminal and four bridging) and two water molecules are coordinated to one of the independent Eu3+ ions. The second Eu3+ ion is bound to four bridging HTBA− ions and four water molecules. The coordination polyhedra are square antiprisms. The bridging HTBA− ions join the antiprisms into layers. The structure is stabilized by numerous hydrogen bonds and the π-π interaction between HTBA−.

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Публикация на русском языке Головнёв, Николай Николаевич. Кристаллическая структура полимерного гексааква-гексакис(2-тиобарбитурато)-диевропия(III) [Текст] / Н. Н. Головнев, М. С. Молокеев // Координ. химия : Наука, 2014. - Т. 40 № 9. - С. 564-568

Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Головнёв, Николай Николаевич; Ministry of Education and Science of the Russian Federation
}
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18.

Golovnev, N. N.
Crystal structure of catena-(μ4-1,3-diethyl-2-thiobarbiturato-O,O’,S,S)silver(I) / N. N. Golovnev, M. S. Molokeev, M. A. Lutoshkin // Russ. J. Inorg. Chem. - 2015. - Vol. 60, Is. 5. - P. 572-576, DOI 10.1134/S0036023615050071. - Cited References:25 . - ISSN 0036. - ISSN 1531-8613. -

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
1,3-DIETHYL-2-THIOBARBITURIC ACID
HYDROGEN-BOND
COMPLEXES
Аннотация: The crystal structure of catena-(μ4-1,3-diethyl-2-thiobarbiturato-O,O’,S,S)silver(I) [Ag(μ4-DETBA-O,O’,S,S] (1), where HDETBA is 1,3-diethyl-2-thiobarbituric acid C8H12N2O2S, has been solved by X-ray powder diffraction. Crystals of complex 1 are monoclinic, a = 7.8339(2) Å, b = 15.4970(4) Å, c = 8.7502(2) Å, β = 111.916(2)°, V = 985.53(5) Å3, space group P21/c, Z = 4. The Ag+ ion is coordinated by two oxygen atoms and two sulfur atoms to form a distorted tetrahedron. Tetrahedra share sulfur atom vertices to form infinite chains linked via bridging DETBA− ions into a three-dimensional framework. No hydrogen bonds have been found in the structure, but π-π interaction is observed between DETBA− ions.

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Публикация на русском языке Головнёв, Николай Николаевич. Кристаллическая структура катена-(μ4-1,3-диэтил-2-тиобарбитурато-O,O’,S,S)серебра(I) [Текст] / Н. Н. Головнёв, М. С. Молокеев, М. А. Лутошкин // Журн. неорг. химии : Наука, 2015. - Т. 60 № 5. - С. 639–643

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Far Eastern State Univ Railway Res, Khabarovsk 680021, Russia

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Lutoshkin, M. A.
}
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19.

    Disorder and phase transitions in oxyfluoride (NH4)(3)Ta(O-2)(2)F-4 / I. N. Flerov [et al.] // J. Fluor. Chem. - 2011. - Vol. 132, Is. 10. - P. 713-718, DOI 10.1016/j.jfluchem.2011.05.012. - Cited Reference Count: 19. - Гранты: This work was supported by the Council on Grants from the President of the Russian Federation for the Support of Leading Scientific Schools of the Russian Federation (NSh-4645.2010.2). - Финансирующая организация: Council on Grants from the President of the Russian Federation for the Support of Leading Scientific Schools of the Russian Federation [NSh-4645.2010.2] . - ISSN 0022-1139
Рубрики:
HEAT-CAPACITY
   COMPLEXES
   RB2KTIOF5
   FLUORIDES
   CRYOLITE
Кл.слова (ненормированные):
cubic oxyfluorides -- structural disorder -- phase transitions -- entropy -- permittivity -- pressure effect -- cubic oxyfluorides -- entropy -- permittivity -- phase transitions -- pressure effect -- structural disorder
Аннотация: Calorimetric, X-ray, dielectric and DTA under pressure measurements have been performed on oxyfluoride (NH4)(3)Ta(O-2)(2)F-4. The succession of nonferroelectric phase transitions was found associated with the order-disorder processes. The comparative analysis tantalate with related niobate has revealed the important role of the central atom in the physical properties behavior, mechanism of structural distortions and barocaloric effect in oxyfluorides with the eight-coordinated anionic polyhedra. (C) 2011 Elsevier By. All rights reserved.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Siberian Dept, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660074, Russia
RAS, Inst Chem, Far Eastern Dept, Vladivostok 690022, Russia

Доп.точки доступа:
Flerov, I. N.; Флёров, Игорь Николаевич; Gorev, M. V.; Горев, Михаил Васильевич; Fokina, V. D.; Фокина, Валентина Дмитриевна; Bovina, A. F.; Бовина, Ася Федоровна; Bogdanov, E. V.; Богданов, Евгений Витальевич; Pogoreltsev, E. I.; Погорельцев, Евгений Ильич; Laptash, N. M.
}
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20.

Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO / C. . Di Valentin [et al.] // J. Chem. Phys. - 2006. - Vol. 124, Is. 4. - Ст. 44708, DOI 10.1063/1.2161190. - Cited References: 37 . - ISSN 0021-9606

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
ELECTRONIC G-TENSORS
   CORRELATION-ENERGY
   MGO(001) SURFACE
   OXYGEN VACANCIES
   SPIN-ORBIT
   G-VALUES
   ATOMS
   APPROXIMATION
   COMPLEXES
   MOLECULES
Кл.слова (ненормированные):
Density-functional model cluster -- Single-crystalline thin films -- Spin-orbit interaction -- Anisotropy -- Paramagnetic resonance -- Single crystals -- Tensors -- Thin films -- Magnesium compounds
Аннотация: We report g tensors of surface color centers, so-called F-s(+) centers, of MgO calculated with two density-functional approaches using accurately embedded cluster models. In line with recent UHV measurements on single-crystalline MgO film, we determined only small g-tensor anisotropies and negative shifts Delta g equivalent to g-g(e) for all F-s(+) sites considered, namely, (001)-terrace, step, edge, and corner sites. The g values are very sensitive to the local structure of the defect: relaxation reverses the sign of Delta g. However, accounting for the spin-orbit interaction either self-consistently or perturbatively yields very similar results. In addition to the values of the tensor components, their direction with respect to the surface was determined. In contrast to edges, significant deviations from ideal C-2v symmetry were found for F-s(+) centers at steps. Recent data on single-crystalline thin films are reevaluated in the light of these results. (c) 2006 American Institute of Physics.

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Держатели документа:
ICREA, Barcelona 08010, Spain
Univ Barcelona & Parc Cientif Barcelona, Dept Quim Fis, Barcelona 08028, Spain
Univ Barcelona & Parc Cientif Barcelona, Ctr Especial Recerca Quim Teor, Barcelona 08028, Spain
Max Planck Gesell, Fritz Haber Inst, Dept Phys Chem, D-14195 Berlin, Germany
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Univ Milan Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy
Tech Univ Munich, Dept Chem Theoret Chem, D-85747 Garching, Germany
ИХХТ СО РАН
Dipartimento di Scienza dei Materiali, Universit? degli Studi Milano-Bicocca, 20125 Milano, Italy
Institucio Catalana de Recerca i Estudis Avanats (ICREA), 08010 Barcelona, Spain
Departament de Quimica Fisisca, Centre Especial de Recerca en Quimica Teorica, Parc Cientific de Barcelona, 08028 Barcelona, Spain
Fritz-Haber Institut, Max-Planck Gesellschaft, Department of Chemical Physics, Faradayweg 4-6, D-14195 Berlin, Germany
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Department Chemie, Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany

Доп.точки доступа:
Di Valentin, C.; Neyman, K. M.; Risse, T.; Sterrer, M.; Fischbach, E.; Freund, H. J.; Nasluzov, V. A.; Pacchioni, G.; Rosch, N.
}
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