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    Calcium and strontium thiobarbiturates with discrete and polymeric structures / N. N. Golovnev [et al.] // J. Coordinat. Chem. - 2013. - Vol. 66. No. 23. - P. 4119–4130, DOI 10.1080/00958972.2013.860450 . - ISSN 4119-4130
   Перевод заглавия: Кальциевый и стронциевый тиобарбитураты с дискретной и полимерной структурами
Кл.слова (ненормированные):
Calcium -- 2-Thiobarbituric acid IR -- Crystal structure -- Thermal decomposition -- Strontium -- IR spectroscopy
Аннотация: Three new alkaline earth metal complexes, [Ca2(H2O)8(μ2-HTBA-O,O′)2(HTBA-O)2] (1), [Ca(H2O)5(HTBA-O)2]·2H2O (2), and [Sr(H2O)4(μ2-HTBA-O,S)2]n (3) (H2TBA = 2-thiobarbituric acid, C4H4N2O2S), were synthesized and characterized by FT-IR spectroscopy, TG-DSC, and single-crystal and powder X-ray diffraction analysis. The single-crystal X-ray diffraction data revealed that 1 and 2 are discrete structures, whereas 3 is a polymer. In 1 and 2, Ca2+ is seven-coordinate and forms a monocapped trigonal prism. In 1, the prisms are pairwise connected with the assistance of two [μ2-HTBA-O,O′]− ligands. In 3, Sr2+ is coordinated by four monodentate HTBA− via S or O donors and four waters, with the formation of a distorted square antiprism. The antiprisms are connected by μ2-O,S bridging HTBA−. Hydrogen bonding involving coordinated water and π–π interactions plays an important role in construction of the supramolecular 3-D structures in 1–3. Infrared spectroscopic data supported the structural data. The thermal stability of 1–3 decreases in the order 1 > 2 > 3. Dehydration of 1–3 was a multi-step process, followed by exothermic oxidative degradation of the 2-thiobarbiturate moiety between 290 and 800 °C.

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Держатели документа:
Siberian Fed Univ, Dept Chem, Krasnoyarsk, Russia
LV Kirenskii Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia
Inst Chem & Chem Technol, Lab Catalyt Convers Small Mol, Krasnoyarsk, Russia
Russian Acad Sci, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia;

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Vereshchagin, S. N.; Atuchin, V. V.
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Golovnev, N. N.
Crystal structures of cesium and rubidium 2-thiobarbiturates / N. N. Golovnev, M. S. Molokeev // Russ. J. Inorg. Chem. - 2014. - Vol. 59, Is. 9. - P. 943-946, DOI 10.1134/S003602361409006X. - Cited References: 13 . - ISSN 0036-0236. - ISSN 1531-8613

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
ACID
COLLECTION
Аннотация: The crystal structures of cesium 2-thiobarbiturate C4H3CsN2O2S (I) and rubidium 2-thiobarbiturate C4H3N2O2RbS (II) (C4H4N2O2S is 2-thiobarbituric acid, H2TBA) have been determined. Isostructural crystals are monoclinic; a = 7.9609(3) Å,b = 11.8474(3) Å, c = 7.7317(2) Å, β = 101.285(3)°, V = 715.13(4) Å3, space group C2/m, Z = 4 for I and a = 7.6369(2) Å, b = 11.7690(3) Å, c = 7.5568(2) Å, β = 100.212(1)°, V = 668.44(3) Å3, space group C2/m, Z = 4 for II. Each metal ion in complexes I and II is bonded to four oxygen atoms and two sulfur atoms at the vertices of a six-vertex polyhedron. N-H…O hydrogen bonds link HTBA-ions into chains. The structure is also stabilized by the “head-to-tail” π-π interaction of HTBA-ions.

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Публикация на русском языке

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Головнёв, Николай Николаевич
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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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    Coordination effects in hydrated manganese(II) 1,3-diethyl-2-thiobarbiturates and their thermal stability / N. N. Golovnev [et al.] // Polyhedron. - 2017. - Vol. 134. - P. 120-125, DOI 10.1016/j.poly.2017.06.002. - Cited References: 25 . - ISSN 0277-5387
   Перевод заглавия: Координационные эффекты в гидратах 1,3-диэтил-2-тиобарбитуратов марганца(II) и их термическая стабильность
Кл.слова (ненормированные):
1,3-Diethyl-2-thiobarbituric acid -- Complexes -- X-ray diffraction -- Infrared spectroscopy -- Manganese(II)
Аннотация: Three new complexes of 1,3-diethyl-thiobarbituric acid (HDetba), barbiturate-bridged 2D Mn(II) polymer [Mn(H2O)2(Detba)2] (1), trinuclear [Mn3(H2O)10(Detba)6] (2) and discrete molecular [Mn(H2O)4(Detba)2]·H2O (3) are synthesized and structurally characterized by the X-ray single crystal technique. In 1–3, the Detba− ions are coordinated to Mn(II) only through O atoms with manganese ions in the octahedral environment. In 1, the Mn(II) ion is coordinated by four μ2 bridge Detba− ions and two terminal H2O molecules. In 2, the Mn1 ion is coordinated by three terminal H2O molecules, two terminal and one μ2 bridge Detba− ion, and Mn2 is connected with two μ2-Detba− ions and four H2O molecules. In 3, the Mn(II) ion is coordinated by two terminal Detba− ions and four terminal H2O molecules. There are intermolecular hydrogen bonds O–H⋯O, O–H⋯S in the structures of 1–3 which form the 3D networks. Structure 2 is stabilized by the π–π interaction. The compounds thermal decomposition comprises dehydration steps and the organic ligand oxidation.

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Держатели документа:
Department of Chemistry, Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, bld. 38 Akademgorodok 50, Krasnoyarsk, Russian Federation
Department of Engineering Physics and Radioelectronic, Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, 47 Seryshev 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, Institute of Semiconductor Physics, SB RAS, Novosibirsk, Russian Federation
Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I. V.; Lesnikov, M. K.; Atuchin, V. V.
}
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    Novel 1,3-diethyl-2-thiobarbiturates of 2,2′-bipyridine and 1,10-phenanthroline: Synthesis, crystal structure and thermal stability / N. N. Golovnev [et al.] // J. Mol. Struct. - 2018. - Vol. 1171. - P. 488-494, DOI 10.1016/j.molstruc.2018.06.035. - Cited References: 43. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University (4.7666.2017/BP) in 2017–2019 and RFBR according to research projects 17-52-53031. X-ray data from single crystals were obtained with using the analytical equipment of Baikal Center of collective use of SB RAS and with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS. . - ISSN 0022-2860
   Перевод заглавия: Новые 1,3-диэтил-2-тиобарбитураты 2,2'-бипиридина и 1,10-фенентролина: синтез, кристаллическая структура и термическая стабильность
Кл.слова (ненормированные):
1,3-Diethyl-2-thiobarbituric acid -- 1,10-Phenanthroline -- 2,2′-bipyridine -- Salt -- Salt co-crystal -- Infrared spectroscopy -- Thermal stability
Аннотация: Co-crystallization of 1,3-diethyl-2-thiobarbituric acid (HDetba) with 2,2′-bipyridine (Bipy) and 1,10-phenanthroline (Phen) results in preparing a salt co-crystal, BipyH(Detba)(HDetba) (1), and the salt, PhenH(Detba)·H2O (2). The compounds are characterized by single–crystal and powder X–ray diffraction and TG-DSC. The nitrogen atoms of BipyH+ adopt a cis conformation and the N–C–C–N torsion angle is −17.3(1)º. There are six intermolecular hydrogen bonds O–H⋯O, N–H⋯O, C–H⋯O and C–H⋯S in (1) which form a 2D plane network. One Detba– ion and one HDetba molecule form a pair by means of O–H⋯O hydrogen bonds. Detba− anions in (2) do not form dimers, they are connected by N–H⋯O, C–H⋯S, and C–H⋯O hydrogen bonds only with PhenH+ cations and water molecules which form a 3D net. Different π−π interactions between the rings are found in (1)−(2).

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Держатели документа:
Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, bld. 38 Akademgorodok 50, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, 47 Seryshev Str., Khabarovsk, Russian Federation
Favorsky Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, 1 Favorsky, Irkutsk, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I. V.; Lesnikov, M. K.
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Golovnev, N. N.
Structure and Thermal Decomposition of Nd(III), Gd(III) and Tb(III) 2-Thiobarbiturates / N. N. Golovnev, M. S. Molokeev, I. V. Sterkhova // Russ. J. Inorg. Chem. - 2019. - Vol. 64, Is. 9. - P. 1146-1151, DOI 10.1134/S0036023619090134. - Cited References: 21. - The work was performed as part of the State Assignment of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University in 2017-2019. (4.7666.2017/BCh). The powder X-ray diffraction studies were performed using the equipment at the Baikal and Krasnoyarsk Centers for Collective Use of the Siberian Branch of the Russian Academy of Sciences. . - ISSN 0036-0236. - ISSN 1531-8613

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
CRYSTAL-STRUCTURE
TRANSFORMATION
Кл.слова (ненормированные):
lanthanide(III) 2-thiobarbiturates -- structure -- thermal stability
Аннотация: Complexes [Ln2(H2O)6(μ2-Htba−O,O')4(Htba−O)2]n (Ln = Tb (I), Gd (II), Nd (III); and H2tba is thiobarbituric acid) have been synthesized. According to single-crystal X-ray diffraction, monoclinic crystals of I–III are isostructural. They contain three independent Htba– ions (one terminal and two bridging) and two independent Ln3+ ions. Six Htba– ligands (two terminal and four O,O'-bridging) and two water molecules are coordinated to one Ln3+ ion, and four O,O'-bridging Htba– ions and four water molecules are coordinated to the other Ln3+ ion to form square antiprisms. The antiprisms are bound by Htba– bridging ions into layers. Numerous hydrogen bonds and π–π interactions stabilize the structures of the compounds. Thermal decomposition of complexes I and II performed in air results in mixtures of oxides and oxysulfates, whereas complex III forms Nd2O2SO4.

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Публикация на русском языке Головнев Н. Н. Структура и термическое разложение 2-тиобарбитуратов Nd(III), Gd(III) и Tb(III) [Текст] / Н. Н. Головнев, М. С. Молокеев, И. В. Стерхова // Журн. неорг. химии. - 2019. - Т. 64 № 9. - С. 965-970

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Khabarovsk 680021, Russia.
Russian Acad Sci, Favorsky Inst Chem, Siberian Branch, Irkutsk 664033, Russia.

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I., V; Ministry of Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation [4.7666.2017/BCh]
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Hydrates of lanthanide(III) 2-thiobarbiturates: synthesis, structure, and thermal decomposition / N. N. Golovnev, M. S. Molokeev, M. K. Lesnikov, A. S. Samoilo // Russ. J. Inorg. Chem. - 2020. - Vol. 65, Is. 7. - P. 999-1005, DOI 10.1134/S0036023620070098. - Cited References: 22. - This study was financially supported by the Russian Foundation for Basic Research within scientific project no. 19-52-80003 . - ISSN 0036-0236
Кл.слова (ненормированные):
lanthanides(III) -- thiobarbiturates -- hydrates -- structure -- stability
Аннотация: The hydrates Ln(Htba)3 ∙ 3H2O (Ln = Yb (I), Er (II), Ho (III); Н2tba = 2-thiobarbituric acid), Ln(Htba)3 ∙ 2H2O and Ln(Htba)3 ∙ 8H2O were crystallized from aqueous solutions. According to single-crystal X-ray diffraction analysis data, the structure of monoclinic crystals of isostructural complexes I–III was [Ln2(H2O)6(μ2-Htba-О,O')4(Htba-О)2]n. The formation of isostructural Ln(Htba) ∙ 2H2O (Ln = La, Ce, Eu, Yb, Lu), Ln(Htba)3 ∙ 8H2O (Ln = Eu, Tb, Ho, Yb) and Y(Htba)3 ∙ nH2O (n = 2, 8) was confirmed by the comparison of X-ray diffraction patterns, and their composition was determined by elemental and thermal analyses. The stability of crystal hydrates under heating in an air atmosphere and in contact with their saturated solutions was studied.

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Публикация на русском языке Гидраты 2-тиобарбитуратов лантаноидов(III): синтез, структура и термическое разложение [Текст] / Н. Н. Головнев, М. С. Молокеев, М. К. Лесников, А. С. Самойло // Журн. неорг. химии. - 2020. - Т. 65 № 7. - С. 915-921

Держатели документа:
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Kirenskii Institute of Physics, Federal Research Center “Krasnoyarsk Scientific Center,” Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Far Eastern State Transport University, Khabarovsk, 680021, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Lesnikov, M. K.; Samoilo, A. S.
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Crystal Structure of Norfloxacinium and 2,2 '-Bipyridyl-1 '-Ium 2-Thiobarbiturates / N. N. Golovnev, M. S. Molokeev, I. V. Sterkhova, M. K. Lesnikov // J. Struct. Chem. - 2020. - Vol. 61, Is. 10. - P. 1639-1647, DOI 10.1134/S0022476620100170. - Cited References: 33. - The reported study was funded by RFBR, project number 19-52-80003 . - ISSN 0022-4766. - ISSN 1573-8779

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
THERMAL-STABILITY
ACID
FORMS
Кл.слова (ненормированные):
2,2 '-dipyridynium and norfloxacinium 2-thiobarbiturates -- synthesis -- structure -- thermal stability
Аннотация: Organic salts with the composition NfH2(Htba)·6H2O (I) and BipyH(Htba)·2H2O (II) (Н2tba is 2-thiobarbituric acid, NfH is norfloxacin and Bipy is 2,2′-dipyridyl) are prepared. Their structures are determined by XRD (CCDC cif-file No. 1967494-1967495). Crystals I are triclinic: a = 11.8821(4) Å, b = 11.9959(5) Å, c = 12.0038(4) Å, α = 119.835(1)°, β = 107.691(1)°, γ = 95.237(1)°, V = 1351.80(9) Å3, space group P-1, Z = 2. Crystals II are monoclinic: a = 7.9587(2) Å, b = 19.6272(4) Å, c = 10.1118(2) Å, β = 98.118(1)°, V = 1563.71(6) Å3, space group P21/n, Z = 4. The structures are stabilized by numerous hydrogen bonds and π–π interactions involving Нtba−, NfH+2, and BipyH+ ions. Thermal decomposition of these compounds in air includes dehydration and oxidative degradation stages.

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Публикация на русском языке Кристаллическая структура 2-тиобарбитуратов норфлоксациниума и 2,2'-дипиридил-1'-иума [Текст] / Н. Н. Головнев, М. С. Молокеев, И. В. Стерхова, М. К. Лесников // Журн. структ. химии. - 2020. - Т. 61 № 10. - С. 1724-1733

Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia.
Russian Acad Sci, Fed Res Ctr KSC, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk, Russia.
Far Eastern State Transport Univ, Khabarovsk, Russia.
Russian Acad Sci, Favorsky Inst Chem, Siberian Branch, Irkutsk, Russia.

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I., V; Lesnikov, M. K.; RFBRRussian Foundation for Basic Research (RFBR) [19-52-80003]
}
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