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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Belash M. Y.
Заглавие : Crystal structure of potassium 2-thiobarbiturate
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2013. - Vol. 54, Is. 3. - P.566-570. - ISSN 0022-4766, DOI 10.1134/S0022476613030141
Примечания : Cited References: 18. - The work was supported by the grant of the President of the Russian Federation for the support of leading scientific schools of the Russian Federation (NSh-4828.2012.2) and the Federal Targeted Program "Scientific and Scientific Pedagogical Personnel of Innovative Russia, 2009-2013" (State contracts Nos. 02.740.11.0269 and 02.740.11.0629).
Предметные рубрики: ACID
Ключевые слова (''Своб.индексиров.''): crystal structure--potassium thiobarbiturate--hydrogen bonds--pi-pi interaction
Аннотация: The crystal and molecular structure of potassium thiobarbiturate C4H3KN2O2S (C4H4N2O2S-2-thiobarbituric acid, H(2)TBA) is determined. Crystallographic data for KHTBA are as follows: a = 11.2317(17) , b = 3.8687(6) , c = 14.557(2) , beta = 97.448(4)A degrees, V = 627.18(17) (3), space group P2/c, Z = 4. Each potassium ion is linked with four oxygen atoms and two S atoms forming a distorted octahedron. N-HaEuro broken vertical bar O and C-HaEuro broken vertical bar S hydrogen bonds form a branched three-dimensional network. The structure is also stabilized by the pi-pi interaction of heterocyclic HTBA(-) ions.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasiliev A. D., Golovnev N. N.
Заглавие : Crystal structure of two hydrate phases of ciprofloxacindi-um tetrachloridocobaltate(II)
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2013. - Vol. 54, Is. 3. - P.607-612. - ISSN 0022-4766, DOI 10.1134/S0022476613030219
Примечания : Cited References: 9
Ключевые слова (''Своб.индексиров.''): ciprofloxacindi-um tetrachloridocobaltate(ii)--crystal structure--hydrogen bonds--pi-pi interaction
Аннотация: New (C17H20FN3O3)(2)[CoCl4](2)center dot 3H(2)O (I) and C17H20FN3O3[CoCl4]center dot H2O (II) compounds, where C17H18FN3O3 is ciprofloxacin (CfH), are synthesized and their crystal structures are determined. Crystallographic data for I: a = 18.441(5) , b = 9.030(3) , c = 27.551(8) , V = 4588(4) (3), space group Pca2(1), Z = 4; for II: a = 9.305(3) , b = 9.885(3) , c = 12.999(4) , alpha = 82.782(4)A degrees, beta = 72.954(4)A degrees, gamma = 89.736(4)A degrees, V = 1133(1) (3), P-1 space group, Z = 2. Both structures contain CfH (3) (2+) ion pairs bonded by the pi-pi interaction. Additionally, in the crystal of I there is a stacking interaction between the pi clouds of aromatic rings and hydrogen atoms of the cyclopropyl group linking the pairs of molecules with each other. The structure of the centrosymmetric crystal of triclinic phase II is also formed from CfH (3) (2+) ion pairs bonded by the pi-pi interaction, which, in this case, are not independent because they are related by the symmetry center. Hydrogen bonds form a branched three-dimensional network linking the CfH (3) (2+) and CoCl (4) (2-) ions and water molecules.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Головнёв, Николай Николаевич, Молокеев, Максим Сергеевич, Белаш М. Ю.
Заглавие : Кристаллическая структура 2-тиобарбитурата калия
Место публикации : Журн. структ. химии. - 2013. - Т. 54, № 3. - С. 512-516. - ISSN 0136-7463
Ключевые слова (''Своб.индексиров.''): кристаллическая структура--тиобарбитурат калия--водородные связи--π-π -взаимодействие--crystal structure--potassium thiobarbiturate--hydrogen bonds--π-π interaction
Аннотация: Определена кристаллическая и молекулярная структура тиобарбитурата калия C 4H 3KN 2O 2S (C 4H 4N 2O 2S — 2-тиобарбитуровая кислота, Н 2ТВА). Кристаллографические данные КНТВА: a = 11,2317(17), b = 3,8687(6), с = 14,557(2) Å, β = 97,448(4)°, V = 627,18(17) Å 3, пр. гр. P 2/ с, Z = 4. Каждый из ионов калия связан с четырьмя атомами кислорода и двумя атомами S, образуя искаженный октаэдр. Водородные связи N—H …O и C—H …S образуют разветвленную трехмерную сеть. Структура также стабилизирована π—π-взаимодействием гетероциклических ионов НТВА –.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Васильев, Александр Дмитриевич, Головнёв, Николай Николаевич
Заглавие : Кристаллическая структура двух гидратных фаз тетрахлоридокобальтата(ii) ципрофлоксациния
Место публикации : Журн. структ. химии. - 2013. - Т. 54, № 3. - С. 553-558. - ISSN 0136-7463
Ключевые слова (''Своб.индексиров.''): тетрахлоридокобальтат(ii) ципрофлоксациния--кристаллическая структура--водородные связи--π-π -взаимодействие--ciprofloxacindi-um tetrachloridocobaltate(ii)--crystal structure--hydrogen bonds--π-π interaction
Аннотация: Синтезированы новые соединения (C 17H 20FN 3O 3) 2[CoCl 4] 2×3H 2O (I) и C 17H 20FN 3O 3[CoCl 4]× H 2O (II), C 17H 18FN 3O 3 — ципрофлоксацин (CfH), определена их кристаллическая структура. Кристаллографические данные I: a = 18,441(5), b = 9,030(3), с = 27,551(8) Å, V = 4588(4) Å 3, пр. гр. Pca2 1, Z = 4 и II: a = 9,305(3), b = 9,885(3), с = 12,999(4) Å, α = 82,782(4), β = 72,954(4), γ = 89,736(4)°, V = 1133(1) Å 3, пр. гр. P–1, Z = 2. Обе структуры содержат связанные π—π-взаимодействием пары ионов CfH 3 2+. В кристалле I дополнительно имеется стекинг-взаимодействие π-облаков ароматических колец с атомами водорода циклопропильной группы, которое связывает пары молекул между собой. Центросимметричный кристалл триклинной фазы II также строится на основе связанных π—π-взаимодействием пар ионов CfH 3 2+, которые в данном случае не являются независимыми, так как связаны центром симметрии. Водородные связи образуют разветвленную трехмерную сеть, связывая ионы CfH 3 2+, CoCl 4 2- и молекулы воды.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Golovneva I. I., Glushchenko G. A.
Заглавие : Crystal structure of enrofloxacinium tetrabromidodichloridostannate(IV) monohydrate
Место публикации : J. Struct. Chem.: SPRINGER, 2013. - Vol. 54, Is. 2. - P.377-382. - ISSN 0022-4766, DOI 10.1134/S0022476613020157
Примечания : Cited References: 17. - The work was supported by the grant of the President of the Russian Federation for the support of leading scientific schools of the Russian Federation (NSh-4828.2012.2) and the Federal Targeted Program "Scientific and Scientific Pedagogical Personnel of Innovative Russia, 2009-2013" (State contracts Nos. 02.740.11.0269 and 02.740.11.0629).
Предметные рубрики: COMPLEX
Ключевые слова (''Своб.индексиров.''): crystal structure--enrofloxacinium cation--tetrabromidodichloridostannate(iv) anion--hydrogen bonds
Аннотация: A new compound EnrH(3)[SnBr3.46Cl2.54]center dot H2O, where EnrH (3) (2+) is the enrofloxacinium cation (C19H24FN3O (3) (2+) ), is synthesized and its crystal and molecular structure is determined. Crystallographic data for enrofloxacinium tetrabromidodichloridostannate(IV) monohydrate are as follows: a = 17.1262(19) , b = 10.3435(11) , c = 17.2582(19) , beta = 119.203(1)A degrees, V = 2640.5(4) (3), space group P2(1)/c, Z = 4. Hydrogen bonds form a branched three-dimensional network linking EnrH (3) (2+) , [SnBr3.46Cl2.54](2-), and water molecules. The structure is also stabilized by the pi-pi interaction of EnrH (3) (2+) aromatic rings.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Volova T. G., Kiselev E. G., Shishatskaya E. I., Zhila N. O., Boyandin A. N., Syrvacheva D. A., Vinogradova O. N., Kalacheva G. S., Vasiliev A. D., Peterson I. V.
Заглавие : Cell growth and accumulation of polyhydroxyalkanoates from CO2 and H2 of a hydrogen-oxidizing bacterium, Cupriavidus eutrophus B-10646
Место публикации : Bioresource Technol. - 2013. - Vol. 146. - P.215-222. - ISSN 0960-8524, DOI 10.1016/j.biortech.2013.07.070
Ключевые слова (''Своб.индексиров.''): autotrophic synthesis--cupriavidus eutrophus--polyhydroxyalkanoates
Аннотация: Synthesis of polyhydroxyalkanoates (PHAs) by a new strain of Cupriavidus - Cupriavidus eutrophus B-10646 - was investigated under autotrophic growth conditions. Under chemostat, at the specific flow rate D=0.1h-1, on sole carbon substrate (CO2), with nitrogen, sulfur, phosphorus, potassium, and manganese used as growth limiting elements, the highest poly(3-hydroxybutyrate) [P(3HB)] yields were obtained under nitrogen deficiency. In batch autotrophic culture, in the fermenter with oxygen mass transfer coefficient 0.460h-1, P(3HB) yields reached 85% of dry cell weight (DCW) and DCW reached 50g/l. Concentrations of supplementary PHA precursor substrates (valerate, hexanoate, ?-butyrolactone) and culture conditions were varied to produce, for the first time under autotrophic growth conditions, PHA ter- and tetra-polymers with widely varying major fractions of 3-hydroxybutyrate, 4-hydroxybutyrate, 3-hydroxyvalerate, and 3-hydroxyhexanoate monomer units. Investigation of the high-purity PHA specimens showed significant differences in their physicochemical and physicomechanical properties. В© 2013 Elsevier Ltd.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Kuzubov A. A., Ovchinnikov S. G.
Заглавие : Theoretical study of the diffusion of lithium in crystalline and amorphous silicon
Место публикации : JETP Letters. - 2012. - Vol. 95, Is. 3. - P.143-147. - ISSN 0021-3640, DOI 10.1134/S0021364012030058
Примечания : Cited References: 28. - We are grateful to the Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences; the Interdepartmental Supercomputer Center, Russian Academy of Sciences; and the Computer Center, Siberian Federal University, for the use of their computer clusters for performing all calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013).
Предметные рубрики: ACCELERATED MOLECULAR-DYNAMICS
AB-INITIO
INFREQUENT EVENTS
SIMULATION
RELAXATION
HYDROGEN
POINTS
SI
Аннотация: The effect of the lattice deformation on potential barriers for the motion of a lithium atom in crystalline silicon has been studied through ab initio density functional calculations. A new universal method of calculating the diffusion coefficient of an admixture in amorphous solid media through the activation mechanism has been proposed on the basis of these data. The method is based on the calculation of the statistical distribution of potential barriers for the motion of an admixture atom between minima depending on the position of neighboring atoms. First, the amorphous structure, which is generated by annealing from the crystalline structure with vacancies, has been simulated. Then, the statistical distribution of the potential barriers in the amorphous structure for various local environments of the admixture atoms has been calculated by means of linear regression with the parameters determined for barriers in crystalline silicon subjected to different deformations. The diffusion coefficient of the admixture has been calculated from this distribution by using the Arrhenius formula. This method has been tested by the example of crystalline and amorphous silicon with admixture of lithium atoms. The method demonstrates that the diffusion of lithium in amorphous silicon is much faster than that in crystalline silicon; this relation is confirmed experimentally.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasiliev A. D., Golovnev N. N.
Заглавие : Crystal structure of hexakis(thiourea)-bis((μ-perchlorato-O,O')- (perchlorato-O)-bismuth) diperchlorate
Место публикации : Russ. J. Coordin. Chem. - 2013. - Vol. 39, Is. 2. - P.161-164. - ISSN 1070-3284, DOI 10.1134/S1070328413020097
Ключевые слова (''Своб.индексиров.''): crystallographic data--hydrogen atoms--hydrogen bond networks--ir and raman spectroscopy--space groups--sulfur atoms--atoms--complex networks--hydrogen bonds--raman spectroscopy--single crystals--x ray diffraction--thioureas
Аннотация: The complex[Bi2(Tu)6(ClO4) 4](ClO4)2 (I) (Tu is thiourea) was synthesized and studied by X-ray diffraction. The crystallographic data of I are: a = 14.205(1) A, b = 13.083(1) A, c = 22.078(2) A, ? = 96.182(1), V = 4079.1(7) A3, space group C2/c, Z = 4. The molecule is located on a twofold axis and consists of the binuclear cation [Bi2(Tu)6(ClO4)4]2+ and two outer-sphere anions Cl 4 -. The Bi-S bond lengths are 2.61-2.62 A. For each terminal and bridging ClO 4 - ion, one Bi-O distance varies from 2.744 to 3.048 3.269 structure contains a hydrogen bond network involving all hydrogen atoms. The IR and Raman spectroscopy data confirm the thiourea coordination by the sulfur atom. В© 2013 Pleiades Publishing, Ltd.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Гребенникова Н. В., Чурилов, Григорий Николаевич, Глущенко, Гарий Анатольевич
Заглавие : Исследование композитных наночастиц Mg-Ni-C с точки зрения возможности их применения для хранения водорода
Коллективы : "Функциональные наноматериалы и высокочистые вещества", Всероссийская молодёжная конференция с элементами научной школы для молодежи (4; 2012 ; окт. ; 1-5; Суздаль)
Место публикации : IV Всероссийская молодёжная конференция "Функциональные наноматериалы": сб. материалов. - М.: ИМЕТ РАН, 2012. - С. 217-218. - ISBN 978-5-4253-0478-0
Аннотация: In this paper we investigated the nanocomposites obtained in the flow of carbon-helium plasma with atomized nickel. We have shown that the hydrogenation process of the composite Mg-Ni-C in plasma occurs over a time corresponding to its formation.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S.
Заглавие : Crystal structure of catena-di(2-thiobarbiturato-O, S) aqualead(II)
Место публикации : J. Struct. Chem.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2013. - Vol. 54, Is. 5. - P.968-971. - ISSN 0022-4766, DOI 10.1134/S0022476613050193
Примечания : Cited References: 16
Предметные рубрики: THIOBARBITURIC ACID COMPLEXES
COLLECTION
Ключевые слова (''Своб.индексиров.''): catena-di(mu(2)-2-thiobarbiturato-o,s)aqualead(ii)--crystal structure--hydrogen bonds--pi-pi interaction
Аннотация: The crystal structure of catena-di(mu(2)-2-thiobarbiturato-O,S)aqualead(II) C8H8N4O5S2Pb (C4H4N2O2S is 2-thiobarbituric acid, H(2)TBA) is determined. Crystallographic data for catena-[Pb(H2O)(mu(2)-HTBA-O,S)(2)] are as follows: a = 6.5972(1) , b = 9.8917(2) , c = 10.0893(2) , alpha = 106.702(1)A degrees, beta = 93.395(2)A degrees, gamma = 107.48(1)A degrees, V = 593.82(2) (3), space group , Z = 2. The Pb2+ ion is linked with six monodentate HTBA(-) ligands through two O atoms and four S atoms and also connected with a water molecule. Additionally, there is a shortened Pb-S contact (3.622 ), given which the complex polyhedron represents a distorted square antiprism. Hydrogen bonds N-HaEuro broken vertical bar O and O-HaEuro broken vertical bar O form a branched three-dimensional network. The structure is also stabilized by the pi-pi interaction of heterocyclic HTBA(-) ions.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Гребенникова Н. В., Глущенко, Гарий Анатольевич, Внукова, Наталья Григорьевна, Осипова, Ирина Владимировна, Чурилов, Григорий Николаевич
Заглавие : Перспективы применения нанокомпозитов на основе углерода, содержащих Mg, Ni, Ti для хранения водорода
Место публикации : Журн. СФУ. Сер. "Химия". - 2012. - Т. 5, № 4. - С. 411-416; J. Sib. Fed. Univ. Chem.
Ключевые слова (''Своб.индексиров.''): плазмохимический синтез--гидрирование/дегидрирование нанокомпозита
Аннотация: Выполнено экспериментальное исследование каталитической активности переходных металлов Ti и Ni для процессов гидрирования/дегидрирования Mg. Методом плазмохимического синтеза были получены нанокомпозиты, табилизированные углеродом, со следующими составами: Mg-C, Mg-Ti-C, Mg-Ni-C. Гидрирование нанокомпозитов осуществлялось как в процессе синтеза, так и под давлением (6 МПа) в течение 20 мин. Процесс дегидрирования производился путем нагрева до 700 °С со скоростью 1 °С/с. У нанокомпозитов, гидрированных в процессе синтеза, образование гидрида магния произошло только в композите Mg-Ni-C. Разложение данного гидрида осуществлялось при температуре 644 °С. У нанокомпозитов, гидрированных под давлением, температура начала разложения гидрида магния в композите Mg-Ni-C составила 300 °С , в Mg-Ti-C – 450 °С. Таким образом, нанокомпозит Mg-Ni-C создает наилучшие условия для гидрирования/дегидрирования водорода.The catalytic activity experimental study of the transition metals Ti and Ni for hydrogenation/ dehydrogenation of Mg was carried out. By plasma-chemical synthesis the nanocomposites stabled by carbon were obtained. They had the following composition: Mg-C, Mg-Ti-C, Mg-Ni-C. The nanocomposites hydrogenation was carried out both in the process of synthesis and under pressure (6 MPa) for 20 minutes. Dehydrogenation process was fulfilled by heating to 700 °С at a rate of 1 °С/s. Magnesium hydride formation occurred only in the composite of Mg-Ni-C for nanocomposites which were hydrotreated under synthesis. The decomposition of this hydride was took place under the 644 °С. In case of nanocomposites, hydrogenated under pressure, the magnesium hydride decomposition start temperature in the Mg-Ni-C was 300 °С, in the Mg-Ti-C – 450 °С. Thus, the nanocomposite Mg-Ni-C provides the best conditions for the hydrogenation / dehydrogenation of hydrogen.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krasnov P. O., Eliseeva N. S., Kuzubov A. A.
Заглавие : Interaction of Scandium and Titanium Atoms with a Carbon Surface Containing Five- and Seven-Membered Rings
Коллективы : Ministry of Education and Science of the Russian Federation
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 114, Is. 1. - P.80-84. - ISSN 1063-7761, DOI 10.1134/S1063776111160059. - ISSN 1090-6509
Примечания : Cited References: 25. - We are grateful to the Joint Supercomputer Center, Russian Academy of Sciences, for the possibility of using the computer cluster for our quantum-chemical calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013).
Предметные рубрики: MOLECULAR-HYDROGEN COMPLEXES
STORAGE
NANOTUBES
TRANSITION
ENERGY
TEMPERATURE
EXCHANGE
DYNAMICS
METALS
C60
Аннотация: The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S.
Заглавие : Crystal structure of catena-(2-thiobarbiturato) dithallium(I)
Место публикации : J. Struct. Chem.: Springer, 2014. - Vol. 55, Is. 1. - P.125-129. - ISSN 0022-4766, DOI 10.1134/S002247661401020X. - ISSN 1573-8779
Примечания : Cited References: 12. - The work was supported by the grant of the President of the Russian Federation for the support of leading scientific schools of the Russian Federation (NSh-924.2014.2) and the Federal Targeted Program "Scientific and Scientific Pedagogical Personnel of Innovative Russia, 2009-2013" (State contracts Nos. 02.740.11.0269 and 02.740.11.0629)
Предметные рубрики: THIOBARBITURIC ACID COMPLEXES
COLLECTION
Ключевые слова (''Своб.индексиров.''): catena-2-(thiobarbiturato)dithallium(i)--crystal structure--hydrogen bonds--π-π interaction
Аннотация: By powder X-ray diffraction the crystal structure of catena-(2-thiobarbiturato)dithallium(I) C4H2N2O2STl2(C4H4N2O2S is 2-thiobarbituric acid, Н2ТBA), Tl2TBA, is determined. Crystallographic data for Tl2TBA are as follows: a = 15.1039(3) Å, b = 12.0818(2) Å, c = 3.86455(6) Å, β = 97.203(1)°, V = 741.34(2) Å3, space group P21/n, Z = 4. There are two non-equivalent thallium atoms in the structure. The Tl1 polyhedron is a distorted trigonal prism due to the shortened Tl–S contact (3.634 Å), and the Tl2 polyhedron is a distorted square antiprism.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N., Molokeev M. S.
Заглавие : Bridging behaviour of the 2-thiobarbiturate anion in its complexes with LiI and NaI
Место публикации : Acta Crystallographica Section C Crystal Structure Communications. - 2013. - Vol. 69, Pt. 7. - P.704-708. - ISSN 0108-2701, DOI 10.1107/S0108270113014078
Ключевые слова (''Своб.индексиров.''): 2-thiobarbituric acid--coordinated water--dihydrates--edge sharing--hydrogen bonding interactions--three-dimensional networks--atoms--complex networks--hydrogen bonds--ligands--negative ions--positive ions--three dimensional--lithium
Аннотация: The structures of the LiI and NaI salts of 2-thiobarbituric acid (2-sulfanylidene-1-3-diazinane-4,6-dione, H 2TBA) have been studied. μ-Aqua-octaaquabis(μ-2- thiobarbiturato-κ2 O:O′)bis(2-thiobarbiturato-κO) tetralithium(I) dihydrate, [Li4(C4H3N 2O2S)4(H2O)9]·2H 2O, (I), crystallizes with four symmetry-independent four-coordinated LiI cations and four independent HTBA- anions. The structure contains two structurally non-equivalent LiI cations and two non-equivalent HTBA- anions (bridging and terminal). Eight of the coordinated water ligands are terminal and the ninth acts as a bridge between LiI cations. Discrete [Li4(HTBA)4(H2O)9] ·2H2O complexes form two-dimensional layers. Neighbouring layers are connected via hydrogen-bonding interactions, resulting in a three-dimensional network. Poly[μ2-aqua-tetraaqua(μ4-2- thiobarbiturato-κ4 O:O:S:S)(μ2-thiobarbiturato- κ2 O:S)disodium(I)], [Na2(C4H 3N2O2S)2(H2O) 5] n , (II), crystallizes with six-coordinated NaI cations. The octahedra are pairwise connected through edge-sharing by a water O atom and an O atom from the μ4-HTBA- ligand, and these pairs are further top-shared by the S atoms to form continuous chains along the a direction. Two independent HTBA- ligands integrate the chains to give a three-dimensional network. © 2013 International Union of Crystallography.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuklin A. V., Kuzubov A. A., Krasnov P. O., Lykhin A. O., Tikhonova L. V.
Заглавие : Ni-doping effect of Mg(0 0 0 1) surface to use it as a hydrogen storage material
Место публикации : J. Alloys Compd.: Elsevier Science, 2014. - Vol. 609. - P.93-99. - ISSN 0925-8388, DOI 10.1016/j.jallcom.2014.04.160. - ISSN 1873-4669
Примечания : Cited References: 38
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
METAL-HYDRIDES
SADDLE-POINTS
MAGNESIUM
Mg
TRANSITION
Pd
Ключевые слова (''Своб.индексиров.''): hydrogen absorbing materials--intermetallics--diffusion--dft--mg-based hydride
Аннотация: A detailed study of Ni-doped Mg(0 0 0 1) surface performed by PAW method and the gradient corrected density functional GGA-PBE within the framework of generalized Kohn–Sham density functional theory (DFT) is presented in this work. Structural and electronic properties of magnesium surface interaction with nickel for the purpose of such compounds use for creation of hydrogen storage matrixes were investigated here. Choice of the PBE functional was caused by the good accordance of its prediction of the cell parameters with experimental results. It was shown that Ni atoms prefer to substitute for Mg atoms. Using NEB method, the diffusion barrier was calculated, and the most probable reaction path was established. In particular, when the Ni atom dopes the magnesium surface, it can migrate to the bulk and substitute for Mg in subsurface layers. Also a possibility of nickel cluster formation on clean surface of magnesium was examined. The kinetic factors hinder the movement of the nickel atoms to each other and make problematic the formation of clusters. The studies presented here showed that the diffusion barriers of the nickel atom migration from the cluster on the surface to the bulk of magnesium are 1.179 eV and 1.211 eV for the forward and reverse reactions, respectively. Therefore an improvement of the hydrogenation properties of Ni-doped magnesium surface depends on deposition not of the individual atoms, but their clusters. Hydrogenation of Ni cluster doping the magnesium surface was investigated. Initially Kubas complexes arise on the Ni cluster with hydrogen–hydrogen bond lengths equal to 0.80–0.87 Å. Next the cluster needs to be saturated by hydrogen atoms to allow them later to migrate from cluster to magnesium.
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16.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Мельникова Е. И., Колоненко, Андрей Леонидович, Глущенко, Гарий Анатольевич, Осипова, Ирина Владимировна, Чурилов, Григорий Николаевич
Заглавие : Плазменный методы получения пористых порошков магния с высокой сорбционной емкостью по водороду и устойчивостью к рециклированию
Коллективы : Национальная Академия наук Украины, Российская академия наук, Национальная Академия наук Беларуси, Украинское материаловедческое общество, Институт проблем материаловедения им. И.Н. Францевича НАН Украины, Институт высоких температур РАН, Московский государственный технический университет им. Н.Э. Баумана, Институт тепло- и массообмена им. А.В. Лыкова НАН Беларуси, ИНТЕМ, ООО, "Материалы и покрытия в экстремальных условиях: исследования, применение, экологически чистые технологии производства и утилизации изделий", международная конференция (8; 22-26 сент. 2014 г.; Киев), "Materials and Coatings for Extreme Performances: Investigations, Applications, Ecologically Safe Technologies for Their Production and Utilization", International Conference (8; 22-26 Sept. 2014; Kiev, Ukraine)
Место публикации : Восьмая междунар. конф. "Матер. и покрытия в экстрем. условиях: исслед., прим., экологически чистые технол. произв-ва и утилизации изделий": Тез. конф. - 2014. - P.67
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Eliseeva N. S., Krasnov P. O., Kuklin A. V., Kovaleva E. A., Kholtobina A. S.
Заглавие : Theoretical investigation of the adsorption and diffusion of hydrogen on the surface and in the bulk of the intermetallic compound Mg2Ni
Место публикации : Phys. Solid State: Pleiades Publishing, 2014. - Vol. 56, Is. 10. - P.2035-2042. - ISSN 1063-7834, DOI 10.1134/S1063783414100187. - ISSN 1090-6460
Примечания : Cited References: 30
Предметные рубрики: STORAGE MATERIAL Mg2NiH4
INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
TEMPERATURE STRUCTURE
SADDLE-POINTS
ALLOYS
TRANSITION
MAGNESIUM
Аннотация: The intermetallic compound Mg2Ni as a potential material for hydrogen storage has been investigated theoretically. The sorption and diffusion of a hydrogen atom in the bulk and on the surface of this material, as well as the step-by-step process of dissociative chemisorption of a H-2 molecule on the surface, have been considered. The dependence of the sorption energy of atomic hydrogen on the structural characteristics of the intermetallic compound Mg2Ni has been analyzed.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Vereshchagin, Sergey N., Sterkhova I. V., Atuchin V. V.
Заглавие : The cis-trans isomer transformation, spectroscopic and thermal properties of Li, Na, K 1,3-diethyl-2-thiobarbiturate complexes
Коллективы : Ministry of Education and Science of the Russian Federation
Место публикации : Polyhedron: PERGAMON-ELSEVIER SCIENCE LTD, 2015. - Vol. 85. - P.493-498. - ISSN 0277-5387, DOI 10.1016/j.poly.2014.09.011
Примечания : 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.
Предметные рубрики: CRYSTAL-STRUCTURE
2-THIOBARBITURIC ACID
STRUCTURAL-CHARACTERIZATION
HYDROGEN-BOND
DIFFRACTION
THIOBARBITURATE
CHEMISTRY
NETWORKS
SPECTRA
SERIES
Ключевые слова (''Своб.индексиров.''): 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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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Goryainov S. V., Krylov A. S., Vtyurin A. N., Pan Y.
Заглавие : Raman study of datolite CaBSiO4(OH) at simultaneously high pressure and high temperature
Коллективы : Russian Foundation for Basic Research [N 14-05-00616, 13-05-00185], Ministry of Education and Science of the Russian Federation
Место публикации : J. Raman Spectrosc.: Wiley-Blackwell, 2015. - Vol. 46, Is. 1. - P.177-181. - ISSN 0377, DOI 10.1002/jrs.4614. - ISSN 10974555(eISSN)
Примечания : 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.
Предметные рубрики: X-RAY-DIFFRACTION
CRYSTAL-STRUCTURE
HYDROGEN-BOND
SPECTROSCOPY
Ключевые слова (''Своб.индексиров.''): 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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20.

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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