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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) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Goryunov Y. V., Atuchin V. V.
Заглавие : 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
Место публикации : J. Mol. Struct.: Elsevier, 2015. - Vol. 1102. - P.101-107. - ISSN 0022-2860, DOI 10.1016/j.molstruc.2015.08.046
Примечания : 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
Предметные рубрики: 1,3-diethyl-2-thiobarbituric acid
Crystal-structure
2-thiobarbituric acid
Barbituric-acid
Hydrogen-bond
Derivatives
Diffraction
Equilibria
Inhibitors
Series
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Vereshchagin S. N.
Заглавие : Crystal structure and some properties of europium(III) Catena-{tris(1,3-diethyl-2-thiobarbiturate)}
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2016. - Vol. 57, Is. 1. - P.167-174. - ISSN 00224766 (ISSN), DOI 10.1134/S0022476616010200
Примечания : 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.
Предметные рубрики: 1,3-diethyl-2-thiobarbituric acid
Hydrogen-bond
Diffraction
Series
Ключевые слова (''Своб.индексиров.''): 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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