Библиотека института физики им. Л.В. Киренского СО РАН

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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Knyazev Yu.V., Ivanova N. B., Kazak N. V., Platunov M. S., Bezmaternykh L. N., Velikanov D. A., Vasiliev A. D., Ovchinnikov S. G., Yurkin G. Yu.
Заглавие : Crystal structure and magnetic properties of Mn substituted ludwigite Co3O2BO3
Место публикации : J. Magn. Magn. Mater.: Elsevier Science BV, 2012. - Vol. 324, Is. 6. - P.923-927. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2011.07.044
Примечания : Cited References: 15. - The study was supported by the Russian Foundation for Basic Research (Project no. 09-02-00171-a), the Federal Agency for Science and Innovation (Rosnauka) (Project no. MK-5632.2010.2), the Physical Division of the Russian Academy of Science, the program "Strongly Correlated Electrons", Project 2.3.1.
Предметные рубрики: BOND VALENT SUMS
COORDINATION CHEMISTRY
OXIDATION -STATE
O BONDS
COMPLEXES
MANGANESE
COBALT
Ключевые слова (''Своб.индексиров.''): transition metal oxyborate--distinct crystallographic position--spin glass magnetic ordering
Аннотация: The needle shape single crystals Co3−x MnxO2BO3 with ludwigite structure have been prepared. According to the X-ray diffraction data the preferable character of distinct crystallographic positions occupation by Mn ions is established. Magnetization field and temperature dependencies are measured. Paramagnetic Curie temperature value Θ=−100 K points out the predominance of antiferromagnetic interactions. Spin-glass magnetic ordering takes the onset at TN=41 K. The crystallographic and magnetic properties of Co3O2BO3:Mn are compared with the same for the isostructural analogs Co3O2BO3 and CoO2BO3:Fe.
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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) : 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) : Golovnev N. N., Molokeev M. S.
Заглавие : Crystal structure of polymer hexaaqua-hexakis(2-thiobarbiturato)dieuropium(III)
Коллективы : Ministry of Education and Science of the Russian Federation
Место публикации : Russ. J. Coord. Chem.: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 40, Is. 9. - P.648-652. - ISSN 1070-3284, DOI 10.1134/S1070328414090036. - ISSN 1608-3318
Примечания : 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.
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Golovneva I. I.
Заглавие : The crystal structure of lead(II) 1,3-diethyl-2-thiobarbiturate
Место публикации : Russ. J. Coord. Chem.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 41, Is. 5. - P.300-304. - ISSN 1070, DOI 10.1134/S1070328415050012. - ISSN 16083318(eISSN)
Примечания : Cited References:25
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lutoshkin M. A.
Заглавие : Crystal structure of catena-(μ4-1,3-diethyl-2-thiobarbiturato-O,O’,S,S)silver(I)
Место публикации : Russ. J. Inorg. Chem.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 60, Is. 5. - P.572-576. - ISSN 0036, DOI 10.1134/S0036023615050071. - ISSN 15318613(eISSN)
Примечания : Cited References:25
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Molokeev M. S., Golovnev N. N., Vereshchagin S. N., Atuchin V. V.
Заглавие : Crystal structure, spectroscopic and thermal properties of the coordination compounds M(1,3-diethyl-2-thiobarbiturate) M = Rb+, Cs+, Tl+ and NH4+
Место публикации : Polyhedron: Elsevier, 2015. - Vol. 98. - P.113-119. - ISSN 0277-5387, DOI 10.1016/j.poly.2015.05.048
Примечания : Cited References: 43. - 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. V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for financial support of the investigation.
Предметные рубрики: 2-THIOBARBITURIC ACID
THIOBARBITURIC ACID
1,3-DIETHYL-2-THIOBARBITURIC ACID
HYDROGEN-BOND
COMPLEXES
DIFFRACTION
CHEMISTRY
NETWORKS
LIGAND
SERIES
Ключевые слова (''Своб.индексиров.''): 1,3-diethyl-2-thiobarbituric acid--alkali ion thallium(i) and ammonium cations--coordination compounds--thermal analysis--x-ray diffraction
Аннотация: Four new compounds of 1,3-diethyl-2-thiobarbituric acid (C8H11N2O2S, Hdetba) with Rb+, Cs+, Tl+ and NH4+ ions were prepared by Hdetba neutralization with the metal carbonates or ammonium hydroxide in aqueous solution. The colorless crystals have been investigated using X-ray diffraction techniques, differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The coordination compounds of MDetba with M = Rb, Cs and Tl crystallize in the orthorhombic space group P212121, but compound NH4Detba crystallizes in the triclinic space group P1¯. The MDetba structures were compared at the molecular and supramolecular levels. The Detba- ion in the NH4+ compound forms conformer (A) with two diethyl groups on one side of the ion ring, whereas the Detba- ion in the Rb(I), Cs(I) and Tl(I) compounds forms conformer (B) with two diethyl groups on different sides of the ring. The results of IR spectroscopy and thermal analysis are consistent with the X-ray data. © 2015 Elsevier Ltd.
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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) : 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) : 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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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kim J., Shvyd'ko Y., Ovchinnikov S. G.
Заглавие : Charge transfer and Mott-Hubbard excitations in FeBO3: An Fe K-edge resonant inelastic x-ray scattering study
Разночтения заглавия :авие SCOPUS: Charge transfer and Mott-Hubbard excitations in FeBO 3: An Fe K-edge resonant inelastic x-ray scattering study
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2011. - Vol. 83, Is. 23. - Ст.235109. - ISSN 1098-0121, DOI 10.1103/PhysRevB.83.235109
Примечания : 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.
Предметные 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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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Petrakovskaya E. A., Bulina N. V., Churilov G. N., Puzyr' A. P.
Заглавие : A study of the synthesis products of fullerenes with nickel and cobalt
Место публикации : Tech. Phys.: AMER INST PHYSICS, 2001. - Vol. 46, Is. 1. - P42-46. - ISSN 1063-7842, DOI 10.1134/1.1340883
Примечания : Cited References: 15
Предметные рубрики: COMPLEXES
SPECTRA
Аннотация: Qualitative analysis of the products of plasmochemical synthesis of fullerenes with metallic nickel and cobalt has been carried out using electron paramagnetic resonance (EPR) and electron microscopy. These studies show that the synthesis products are mainly fullerenes, metallic nanoparticles coated with an insulating layer, and isolated atomic clusters. (C) 2001 MAIK "Nauka/Interperiodica".
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Di Valentin C., Neyman K. M., Risse T., Sterrer M., Fischbach E., Freund H. J., Nasluzov V. A., Pacchioni G., Rosch N.
Заглавие : Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO
Разночтения заглавия :авие SCOPUS: Density-functional model cluster studies of EPR g tensors of F s + centers on the surface of MgO
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2006. - Vol. 124, Is. 4. - Ст.44708. - ISSN 0021-9606, DOI 10.1063/1.2161190
Примечания : Cited References: 37
Предметные рубрики: ELECTRONIC G-TENSORS
CORRELATION-ENERGY
MGO(001) SURFACE
OXYGEN VACANCIES
SPIN-ORBIT
G-VALUES
ATOMS
APPROXIMATION
COMPLEXES
MOLECULES
Ключевые слова (''Своб.индексиров.''): 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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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Yakobson B. I., Scuseria G. E.
Заглавие : Mechanisms of inelastic scattering of low-energy protons by C6H6, C-60, C6F12, and C60F48 molecules
Разночтения заглавия :авие SCOPUS: Mechanisms of inelastic scattering of low-energy protons by C 6H6, C60, C6F12, and C60F48 molecules
Место публикации : Phys. Solid State: SPRINGER, 2006. - Vol. 48, Is. 1. - P177-184. - ISSN 1063-7834, DOI 10.1134/S106378340601032X
Примечания : Cited References: 23
Предметные рубрики: DYNAMICS SIMULATIONS
FULLERENES
COMPLEXES
BUCKMINSTERFULLERENE
HELIUM
ATOMS
Аннотация: The mechanisms of inelastic scattering of low-energy protons with a kinetic energy of 2-7 eV by C6H6, C6F12, C-60, and C60F48 molecules are studied using the methods of quantum chemistry and nonempirical molecular dynamics. It is shown that, for the C6H6 + proton and C-60 + proton systems, starting from a distance of 6 angstrom from the carbon skeleton, the electronic charge transfer from the aromatic molecule to H+ occurs with a probability close to unity and transforms the H+ ion into a hydrogen atom and the neutral C6H6 and C-60 molecules into cation radicals. The mechanism of interaction of low-energy protons with C6F12 and C60F48 molecules has a substantially different character and can be considered qualitatively as the interaction between a neutral molecule and a point charge. The Coulomb perturbation of the system arising from the interaction of the noncompensated proton charge with the Mulliken charges of fluorine atoms results in an inversion of the energies of the electronic states localized, on the one hand, on the positively charged hydrogen ion and, on the other hand, on the C6F12 and C60F48 molecules. As a result, the neutral molecule + proton state becomes the ground state. In turn, this inversion makes the electronic charge transfer energetically unfavorable. Quantum-chemical and molecular-dynamics calculations on different levels of theory showed that, for fluorine derivatives of some aromatic structures (C6F12, C60F48), the barriers to proton penetration through carbon hexagons are two to four times lower than for the corresponding parent systems (C6H6, C-60). This effect is explained by the absence of active pi-electrons in the case of fluorinated molecules.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Samoilo A. S., Atuchin V. V.
Заглавие : 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+
Место публикации : J. Coord. Chem.: Taylor & Francis, 2016. - Vol. 69, Is. 6. - P.957-965. - ISSN 00958972 (ISSN), DOI 10.1080/00958972.2016.1149168
Примечания : 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.
Предметные рубрики: CRYSTAL-STRUCTURE
2-THIOBARBITURIC ACID
STRUCTURAL-CHARACTERIZATION
THIOBARBITURIC ACID
THERMAL-PROPERTIES
HYDROGEN-BOND
COMPLEXES
DIFFRACTION
NETWORKS
POLYMERS
Ключевые слова (''Своб.индексиров.''): 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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16.

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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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova, Irina V., Atuchin V. V., Sidorenko, Maxim Y.
Заглавие : Hydrates [Na2(H2O)x](2-thiobarbiturate)2 (x = 3, 4, 5): crystal structure, spectroscopic and thermal properties
Коллективы : Ministry of Education and Science of the Russian Federation [3049]
Место публикации : J. Coord. Chem.: Taylor & Francis, 2016. - Vol. 69, Is. 21. - P.3219-3230. - ISSN 0095-8972, DOI 10.1080/00958972.2016.1228914. - ISSN 1029-0389(eISSN)
Примечания : 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].
Предметные рубрики: 2-THIOBARBITURIC ACID
COMPLEXES
1,3-DIETHYL-2-THIOBARBITURATE
TRANSFORMATION
CESIUM
Na
Li
Ключевые слова (''Своб.индексиров.''): 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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18.

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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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kononova O. N., Duba E. V., Medovikov D. V., Krylov A. S.
Заглавие : Ion-exchange sorption of palladium(II) from hydrochloric acid solutions in the presence of silver(I)
Место публикации : Russ. J. Phys. Chem. A. - 2018. - Vol. 92, Is. 10. - P.2053-2059. - ISSN 0036-0244, DOI 10.1134/S0036024418100138. - ISSN 1531-863X(eISSN)
Примечания : Cited References: 36
Предметные рубрики: PLATINUM-GROUP METALS
RECOVERY
COMPLEXES
CHLORIDE
PD(II)
Ключевые слова (''Своб.индексиров.''): 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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20.

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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