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    The cis-trans isomer transformation, spectroscopic and thermal properties of Li, Na, K 1,3-diethyl-2-thiobarbiturate complexes / N. N. Golovnev [et al.] // Polyhedron. - 2015. - Vol. 85. - P. 493-498, DOI 10.1016/j.poly.2014.09.011. - Cited References:42. - The study has been carried out within the public task of the Ministry ofEducation and Science of the Russian Federation for research engineeringat the Siberian Federal University in 2014. V.V.A. is partly supportedby the Ministry of Education and Science of the Russian Federation. . - ISSN 0277-5387
   Перевод заглавия: Трансформация цис-транс изомеров, спектроскопические и термические свойства Li, Na, K 1,3-диэтил-2-тиобарбитуратных комплексов

РУБ Chemistry, Inorganic & Nuclear + Crystallography
Рубрики:
CRYSTAL-STRUCTURE
   2-THIOBARBITURIC ACID
   STRUCTURAL-CHARACTERIZATION
   HYDROGEN-BOND
   DIFFRACTION
   THIOBARBITURATE
   CHEMISTRY
   NETWORKS
   SPECTRA
   SERIES
Кл.слова (ненормированные):
1,3-Diethyl-2-thiobarbituric acid -- Alkali ions -- X-ray diffraction -- Infrared spectroscopy -- Thermal analysis
Аннотация: Three new complexes of 1,3-diethyl-2-thiobarbituric acid (C8H11N2O2S, HDETBA) with Li+, Na+, K+ alkali ions were synthesized. The complexes have been prepared by neutralization of 1,3-diethyl-2-thiobarbituric acid with the corresponding metal hydroxide in aqueous solution. The colorless crystals have been investigated using X-ray single crystal and powder techniques and characterized by differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The compounds of MDETBA with M = Li and M = Na crystallize in the monoclinic lattice with a = 10.678(1) Å, b = 7.2687(9) Å, c = 13.202(2) Å, β = 108.841(2)°, Z = 4, V = 969.8(2) Å3, S.G. P21/n and a = 10.534(2) Å, b = 7.604(1) Å, c = 14.186(1) Å, β = 108.964(4)°, Z = 4, V = 1074.6(3) Å3, S.G. P21/n, respectively. Сompound KDETBA crystallizes in the orthorhombic lattice with a = 4.2541(6) Å, b = 14.739(2) Å, c = 16.635(3) Å, Z = 4, V = 1043.1(3) Å3, S.G. P212121. In Li(I) and Na(I) complexes, the DETBA− ion is in cis-configuration and, in the K(I) complex, this ion is in trans-configuration. The reason for the transformation from cis- to trans-configuration has been rationalized.

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Держатели документа:
Siberian Fed Univ, Dept Chem, Krasnoyarsk 660041, Russia
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia
SB RAS, Inst Chem & Chem Technol, Lab Catalyt Convers Small Mol, Krasnoyarsk 660036, Russia
SB RAS, Irkutsk Favorsky Inst Chem, Phys Chem Lab, Irkutsk 664033, Russia
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.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Vereshchagin, Sergey N.; Sterkhova, I. V.; Atuchin, V. V.; Ministry of Education and Science of the Russian Federation
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    Raman study of datolite CaBSiO4(OH) at simultaneously high pressure and high temperature / S. V. Goryainov [et al.] // J. Raman Spectrosc. - 2015. - Vol. 46, Is. 1. - P. 177-181, DOI 10.1002/jrs.4614. - Cited References:30. - This work was partly supported by the Russian Foundation for BasicResearch (grants N 14-05-00616 and 13-05-00185) and the Ministry ofEducation and Science of the Russian Federation. . - ISSN 0377. - ISSN 1097-4555
   Перевод заглавия: Исследование датолита CaBSiO4(ОН) при одновременно высоком давлении и высокой температуре методом спектроскопии комбинационного света

РУБ Spectroscopy
Рубрики:
X-RAY-DIFFRACTION
   CRYSTAL-STRUCTURE
   HYDROGEN-BOND
   SPECTROSCOPY
Кл.слова (ненормированные):
Raman spectra -- datolite -- high pressure -- high temperature -- diamond anvil -- cell
Аннотация: Using an in situ method of Raman spectroscopy and resistance-heated diamond anvil cell, the system datolite CaBSiO4(OH) – water has been investigated at simultaneously high pressure and temperature (up to Р ~5 GPa and Т ~250 °С). Two polymorphic transitions have been observed: (1) pressure-induced phase transition or the feature in pressure dependence of Raman band wavenumbers at P = 2 GPа and constant T = 22 °С and (2) heating-induced phase transition at T ~90 °С and P ~5 GPа. The number of Raman bands is retained at the first transition but changed at the second transition. The first transition is mainly distinguished by the changes in the slopes of pressure dependence of Raman peaks at 2 GPa. The second transition is characterized by several strong changes: the wavenumber jumps of major bands, the merging of strong doublets at 378 and 391 cm−1 (values for ambient conditions), the splitting of the intermediate-intensity band at 292 cm−1, and the transformation of some low-wavenumber bands at 160–190 cm−1. No spectral and visual signs of overhydration and amorphization have been observed. No noticeable dissolution of datolite in the water medium occurred at 5 GPa and 250 °С after 3 h, which corresponds to typical conditions of the ‘cold’ zones of slab subduction. Copyright © 2014 John Wiley & Sons, Ltd.

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Держатели документа:
VS Sobolev Inst Geol & Mineral SB RAS, Novosibirsk 630090, Russia.
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia.
Univ Saskatchewan, Dept Geol Sci, Saskatoon, SK S7N 5E2, Canada.

Доп.точки доступа:
Goryainov, S. V.; Krylov, A. S.; Крылов, Александр Сергеевич; Vtyurin, A. N.; Втюрин, Александр Николаевич; Pan, Y.; Russian Foundation for Basic Research [N 14-05-00616, 13-05-00185]; Ministry of Education and Science of the Russian Federation
}
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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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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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    Crystal structure, spectroscopic and thermal properties of the coordination compounds M(1,3-diethyl-2-thiobarbiturate) M = Rb+, Cs+, Tl+ and NH4+ / M. S. Molokeev [et al.] // Polyhedron. - 2015. - Vol. 98. - P. 113-119, DOI 10.1016/j.poly.2015.05.048. - 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. . - ISSN 0277-5387
   Перевод заглавия: Кристаллическая структура, спектроскопические и тепловые свойства координационных соединений M(1,3-diethyl-2-thiobarbiturate) M = Rb+, Cs+, Tl+ and NH4+

РУБ Chemistry, Inorganic & Nuclear + Crystallography
Рубрики:
2-THIOBARBITURIC ACID
   THIOBARBITURIC ACID
   1,3-DIETHYL-2-THIOBARBITURIC ACID
   HYDROGEN-BOND
   COMPLEXES
   DIFFRACTION
   CHEMISTRY
   NETWORKS
   LIGAND
   SERIES
Кл.слова (ненормированные):
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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Держатели документа:
Laboratory of Crystal Physics, Kirensky Institute of Physics, SB RAS, bld. 38 Akademgorodok 50, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, 47 Serysheva Str., Khabarovsk, Russian Federation
Department of Chemistry, Siberian Federal University, 79 Svobodny Aven., Krasnoyarsk, Russian Federation
Institute of Chemistry and Chemical Technology, SB RAS, bld. 24 Akademgorodok 50, Krasnoyarsk, Russian Federation
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, 13 Lavrentiev Aven., Novosibirsk, Russian Federation
Functional Electronics Laboratory, Tomsk State University, 36 Lenin Aven., Tomsk, Russian Federation
Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, 2 Pirogov Str., Novosibirsk, Russian Federation

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Golovnev, N. N.; Головнёв, Николай Николаевич; Vereshchagin, S. N.; Верещагин С. Н.; Atuchin, V. V.; Атучин, Виктор Валерьевич
}
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    New class of bicyclic compounds derived from thiobarbituric acid with representative compound 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one. Preparation, crystal structure, mass spectrometry and IR spectroscopy / N. N. Golovnev [et al.] // J. Mol. Struct. - 2015. - Vol. 1102. - P. 101-107, DOI 10.1016/j.molstruc.2015.08.046. - Cited References: 40. - The work 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 (Contract 3049). V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for the financial support of the investigation (Contract 14.607.21.0106). The authors also thank SFU CEJU for the technical support . - ISSN 0022-2860
   Перевод заглавия: Новый класс бициклических соединений полученных из тиобарбитуровой кислоты с представителем 1,3-диэтил-7-гидрокси-5,5,7-триметил-2-тиоксо-1,2,3,5,6,7-гексагидро-4H-пирано[2,3-d]пиримидин-4-он. Синтез, кристаллическая структура, масс спектроскопия и ИК спектроскопия
Рубрики:
1,3-diethyl-2-thiobarbituric acid
   Crystal-structure
   2-thiobarbituric acid
   Barbituric-acid
   Hydrogen-bond
   Derivatives
   Diffraction
   Equilibria
   Inhibitors
   Series
Кл.слова (ненормированные):
Bicyclic compounds -- Thiobarbiturates -- Heterocycles -- X-ray diffraction -- IR spectroscopy -- Theoretical calculations
Аннотация: The colorless crystals of 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one (1) have been crystallized from the solution containing 1,3-diethyl-2-thiobarbituric acid (HDETBA) and equal volumes of concentrated HCl and acetone A possible stoichiometric reaction mechanism has been suggested. The crystal structure of 1 has been determined by X-ray single crystal analysis. The phase purity of the precipitate has been verified by powder X-ray diffraction analysis. Compound 1 crystallizes in the orthorhombic structure, space group P212121, with cell parameters a = 9.7454(4), b = 11.2225(4), c = 13.9171(5) Å, Z = 4, V = 1522.1(1) Å3. The molecules of 1 contain the bicyclic ring constructions new in thiobarbiturates. The molecules of 1 are linked by O-H...O hydrogen bonds to infinite molecule chains. The results of mass spectrometric analysis, theoretical studies and IR spectroscopy confirm the structure of 1. Using the PASS software, the general pharmacological potential of 1 was analyzed.

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Держатели документа:
Siberian Federal University, Svobodny Aven. 79, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, SB RAS, Bld. 38, Akademgorodok 50, Krasnoyarsk, Russian Federation
Far Eastern State Transport University, 47 Serysheva Str., Khabarovsk, Russian Federation
Laboratory of Physical Chemistry, Irkutsk Favorsky Institute of Chemistry, SB RAS, 1 Favorsky, Irkutsk, Russian Federation
Laboratory of Optical Materials and Structures, SB RAS, Institute of Semiconductor Physics, 13 Lavrentiev Aven., Novosibirsk, Russian Federation
Functional Electronics Laboratory, Tomsk State University, 36 Lenin Aven., Tomsk, Russian Federation
Laboratory of Semiconductor, Dielectric Materials, Novosibirsk State University, 2 Pirogov Str., Novosibirsk, Russian Federation
Institute of Thermophysics, 1 Lavrentiev Aven., Novosibirsk, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I. V.; Goryunov, Y. V.; Atuchin, V. V.
}
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Golovnev, N. N.
Crystal structure and some properties of europium(III) Catena-{tris(1,3-diethyl-2-thiobarbiturate)} / N. N. Golovnev, M. S. Molokeev, S. N. Vereshchagin // J. Struct. Chem. - 2016. - Vol. 57, Is. 1. - P. 167-174, DOI 10.1134/S0022476616010200. - Cited References: 25. - The work was supported within the State Contract of the Ministry of Education and Science of the Russian Federation for research in the Siberian Federal University in 2015. . - ISSN 0022-4766

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
1,3-diethyl-2-thiobarbituric acid
   Hydrogen-bond
   Diffraction
   Series
Кл.слова (ненормированные):
crystal structure -- complex -- europium(III) -- 1,3-diethyl-2-thiobarbituric acid -- thermal analysis -- IR spectroscopy -- photoluminescence
Аннотация: The [Eu(HDTBA)3] n complex (I), HDTBA is 1,3-diethyl-2-thiobarbituric acid (C8H12N2O2S) is synthesized and its structure is determined by X-ray crystallography. The crystals of I are triclinic: a = 11.0205(2) Å, b = 11.8811(3) Å, c = 12.7312(2) Å, α = 100.933(1)°, β = 109.704(1)°, γ = 101.161(1)°, V = 1479.88(5) Å3, space group P-1, Z = 2. Each of three independent DETBA- ions is a bridging μ2-O,O′-coordinated ligand. The coordination polyhedron of Eu(III) is a distorted octahedron. Bridging DETBA- organize the octahedra into an infinite two-dimensional layer. The structure contains intramolecular hydrogen bonds but intermolecular hydrogen bonds and the π-π interaction are absent. The results of IR spectroscopy and photoluminescence agree with the single crystal X-ray diffraction data. The main product of the thermal decomposition of I at 900°C is oxysulfate Eu2O2SO4. © 2016 Pleiades Publishing, Ltd.

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Публикация на русском языке Головнёв, Николай Николаевич. Кристаллическая структура и некоторые свойства катена-трис(1,3-диэтил-2-тиобарбитурата) европия(III) [Текст] / Н. Н. Головнёв, М. С. Молокеев, С. Н. Верещагин // Журн. структ. химии. - 2016. - Т. 57 № 1. - С. 171-178

Держатели документа:
Siberian Federal University, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Far Eastern State Transport University, Khabarovsk, Russian Federation
Institute of Chemistry and Chemical Technology, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Vereshchagin, S. N.
}
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    First outer-sphere 1,3-diethyl-2-thiobarbituric compounds [M(H2O)6](1,3-diethyl-2-thiobarbiturate)2·2H2O (M = Co2+, Ni2+): Crystal structure, spectroscopic and thermal properties / N. N. Golovnev [et al.] // Chem. Phys. Lett. - 2016. - Vol. 653. - P. 54-59, DOI 10.1016/j.cplett.2016.04.059. - Cited References: 50. - 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. X-ray data were obtained with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS. . - ISSN 0009-2614
   Перевод заглавия: Первые соединения с внешнесферным 1,3-диэтил-2-тиобарбитуратом [M(H2O)6](1,3-диэтил-2-2тиобарбитурат)2·2H2O (M=Co2+, Ni2+): кристаллическая структура, спектроскопия и тепловые свойства

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
Thiobarbituric acid complexes
   Transition-metal-complexes; 2-thiobarbituric acid; hydrogen-bond
   2-thiobarbituric acid
   Hydrogen-bond
   Chemistry
   Transformation
   Diffraction
   Ligand
   Series
   Copper
Кл.слова (ненормированные):
1,3-Diethyl-2-thiobarbituric acid -- Nickel(II) -- Cobalt(II) -- Coordination compound -- X-ray diffraction -- Infrared spectroscopy -- Thermal analysis
Аннотация: Two new d-element compounds, [Co(H2O)6](Detba)2·2H2O (1) and [Ni(H2O)6](Detba)2·2H2O (2) (HDetba - 1,3-diethyl-2-thiobarbituric acid) were synthesized and characterized by single-crystal and powder X-ray diffraction analysis, TG-DSC and FT-IR. Structural analysis revealed that (1) and (2) are discrete structures, in which M2+ ion (M = Co, Ni) is six-coordinated by water molecules and it forms an octahedron. The outer-sphere Detba- ions and H2O molecules participate in O-H?(O/S) intermolecular hydrogen bonds which form the 2D layer. Thermal decomposition includes the stage of dehydration and the following stage of oxidation of Detba- with a release of CO2, SO2, H2O, NH3 and isocyanate gases. © 2016 Elsevier B.V. All rights reserved.

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Держатели документа:
Department of Chemistry, Siberian Federal University, 79 Svobodny Aven., Krasnoyarsk, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, SB RAS, bld. 38, Akademgorodok 50, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, 47 Seryshev Str., Khabarovsk, Russian Federation
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, 13 Lavrentiev Aven., Novosibirsk, Russian Federation
Functional Electronics Laboratory, Tomsk State University, 36 Lenin Aven., Tomsk, Russian Federation
Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, 2 Pirogov Str., Novosibirsk, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Lesnikov, M. K.; Atuchin, V. V.
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Ground state and phase transitions in a system of arg-cysteamines self-assembled on a Au(111) crystal surface / A. F. Sadreev [et al.] // J. Chem. Phys. - 2004. - Vol. 120, Is. 2. - P. 954-960, DOI 10.1063/1.1631920. - Cited References: 38 . - ISSN 0021-9606

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
MOLECULAR-DYNAMICS SIMULATION
   HYDROGEN-BOND
   MONOLAYERS
   MODEL
   GOLD
   PEPTIDES
   ALKANETHIOLS
   ACTIVATION
   FILMS
   CYS
Кл.слова (ненормированные):
Gold -- Ground state -- Hydrogen bonds -- Molecules -- Phase transitions -- Self assembly -- Surfaces -- Temperature -- Arg-cysteamines -- Crystal surface -- Dipole moments -- Dipole-dipole interactions -- Molecular dynamics
Аннотация: The translational and orientation order of arg-cysteamine molecules chemiabsorbed on the Au(111) crystal surface is considered. Couplings between carbon, nitrogen, and hydrogen atoms of the n-alkanethiols are approximated by the Lennard-Jones potential. Moreover, hydrogen bonds between oxygen and nitrogen and dipole-dipole interactions of the dipole moments of different atomic groups are taken into account. It is found that molecules are arranged in a 2x2 lattice and have the total symmetry C(6)xZ(2). The critical temperature of the phase transition to the tilted state T-c1, which breaks the symmetry C-6, is estimated to be extremely high. The spontaneous breakdown of the remaining symmetry Z(2) leads to the twisted state of the molecules and has the critical temperature T-c2=340 K. (C) 2004 American Institute of Physics.

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Держатели документа:
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden
ИФ СО РАН
Kirensky Institute of Physics, 660036, Krasnoyarsk, Russian Federation
Dept. of Phys. and Msrmt. Technology, Linkoping University, S-581 83 Linkoping, Sweden

Доп.точки доступа:
Sadreev, A. F.; Садреев, Алмаз Фаттахович; Sukhunin, Y. V.; Petoral, R. M.; Uvdal, K.
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10.

    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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