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Crystal structure of bismuth-containing NdFe3(BO3)4 in the temperature range 20–500 K / E. S. Smirnova, O. A. Alekseeva, A. P. Dudka [et al.] // Acta Crystallogr. B. - 2022. - Vol. 78, Pt. 1. - P. 1-13, DOI 10.1107/S205252062101180X. - Cited References: 44. - This work was performed using the equipment of the Shared Research Center FSRC `Crystallography and Photonics' RAS supported by the Russian Ministry of Science and Higher Education. This work was supported by the Ministry of Science and Higher Education within the State assignment FSRC `Crystallography and Photonics' RAS . - ISSN 2052-5206

РУБ Chemistry, Multidisciplinary + Crystallography
Рубрики:
MAGNETIC PHASE-TRANSITIONS
UNIT-CELL PARAMETERS
DIFFRACTION
Кл.слова (ненормированные):
neodymium iron borate -- multiferroic -- crystal structure -- multi-temperature -- single-crystal X-ray diffraction -- Mossbauer spectroscopy -- characteristic temperature
Аннотация: Neodymium iron borate NdFe3(BO3)4 is an intensively studied multiferroic with high electric polarization values controlled by a magnetic field. It is characterized by a large quadratic magnetoelectric effect, rigidity in the base plane and a rather strong piezoelectric effect. In this work, the atomic structure of (Nd0.91Bi0.09)Fe3(BO3)4 was studied by single-crystal X-ray diffraction in the temperature range 20–500 K (space group R32, Z = 3). The Bi atoms found in the composition partially substitute the Nd atoms in the 3a position; they entered the structure due to the growth conditions in the presence of Bi2Mo3O12. It was shown that in the temperature range 20–500 K there is no structural phase transition R32→P3121, which occurs in rare-earth iron borates (RE = Eu–Er, Y) with an effective rare-earth cation radius smaller than that of Nd. The temperature dependence of the unit-cell c parameter reveals a slight increase on cooling below 90 K, which is similar to the results obtained previously for iron borates of Gd, Y and Ho. The atomic distances (Nd,Bi)—O, (Nd,Bi)—B, (Nd,Bi)—Fe, Fe—O, Fe—B and Fe—Fe in the iron chains and between chains decrease steadily with decreasing temperature from 500 to 90 K, whereas the B1(3b)—O distance does not change and the average B2(9e)—O distance increases slightly. There is a uniform decrease in the atomic displacement parameters with decreasing temperature, with a more pronounced decrease for the Nd(3a) and O2(9e) atoms. The O2(9e) atoms are characterized by the maximum atomic displacement parameters and the most elongated atomic displacement ellipsoids. The characteristic Debye and Einstein temperatures, and the static component in the atomic displacements were determined for cations using multi-temperature diffraction data. It was shown that the Nd cations have the weakest bonds with the surrounding atoms and the B cations have the strongest.

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Держатели документа:
Russian Acad Sci, Fed Sci Res Ctr Crystallog & Photon, Shubnikov Inst Crystallog, Moscow 119333, Russia.
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Smirnova, E. S.; Alekseeva, O. A.; Dudka, A. P.; Verin, I. A.; Artemov, V. V.; Lyubutina, M. V.; Gudim, I. A.; Гудим, Ирина Анатольевна; Frolov, K. V.; Lyubutin, I. S.; Russian Ministry of Science and Higher Education; Ministry of Science and Higher Education within the State assignment FSRC 'Crystallography and Photonics' RAS
}
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Prediction of orientation relationships and interface structures between α-, β-, γ-FeSi2 and Si phases / M. A. Visotin, I. A. Tarasov, A. S. Fedorov [et al.] // Acta Crystallogr. B. - 2020. - Vol. 76. - P. 469-482, DOI 10.1107/S2052520620005727. - Cited References: 85. - The following funding is acknowledged: Russian Science Foundation (grant No. 16-13-00060-Pi). . - ISSN 2052-5206

РУБ Chemistry, Multidisciplinary + Crystallography
Рубрики:
THERMAL-EXPANSION
   BETA-FESI2 FILMS
   GROWTH
   SILICON
   DIFFRACTION
Кл.слова (ненормированные):
interface structure -- structure prediction -- orientation relationship -- near-coincidence site -- edge-to-edge matching -- iron silicide -- DFT calculations -- thermal expansion
Аннотация: A pure crystallogeometrical approach is proposed for predicting orientation relationships, habit planes and atomic structures of the interfaces between phases, which is applicable to systems of low-symmetry phases and epitaxial thin film growth. The suggested models are verified with the example of epitaxial growth of α-, γ- and β-FeSi2 silicide thin films on silicon substrates. The density of near-coincidence sites is shown to have a decisive role in the determination of epitaxial thin film orientation and explains the superior quality of β-FeSi2 thin grown on Si(111) over Si(001) substrates despite larger lattice misfits. Ideal conjunctions for interfaces between the silicide phases are predicted and this allows for utilization of a thin buffer α-FeSi2 layer for oriented growth of β-FeSi2 nanostructures on Si(001). The thermal expansion coefficients are obtained within quasi-harmonic approximation from the DFT calculations to study the influence of temperature on the lattice strains in the derived interfaces. Faster decrease of misfits at the α-FeSi2(001)||Si(001) interface compared to γ-FeSi2(001)||Si(001) elucidates the origins of temperature-driven change of the phase growing on silicon substrates. The proposed approach guides from bulk phase unit cells to the construction of the interface atomic structures and appears to be a powerful tool for the prediction of interfaces between arbitrary phases for subsequent theoretical investigation and epitaxial film synthesis.

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Держатели документа:
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Visotin, M. A.; Высотин, Максим Александрович; Tarasov, I. A.; Тарасов, Иван Анатольевич; Fedorov, A. S.; Федоров, Александр Семенович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Science FoundationRussian Science Foundation (RSF) [16-13-00060-Pi]
}
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Metal-organic magnets with large coercivity and ordering temperatures up to 242°C / P. Perlepe, I. Oyarzabal, A. Mailman [et al.] // Science. - 2020. - Vol. 370, Is. 6516. - P. 587-591, DOI 10.1126/science.abb3861. - Cited References: 42. - This work was supported by the University of Bordeaux, the Region Nouvelle Aquitaine, Quantum Matter Bordeaux, and the Centre National de la Recherche Scientifique (CNRS). I.O. and R.C. are grateful to the Basque Government for I.O.'s postdoctoral grant. K.S.P. thanks the VILLUM FONDEN for a Villum Young Investigator grant (15374). A.M. thanks JYU and the Academy of Finland (project 289172) for support . - ISSN 0036-8075. - ISSN 1095-9203

РУБ Multidisciplinary Sciences
Рубрики:
ROOM-TEMPERATURE
   CHROMIUM
   FERROMAGNETISM
   DIFFRACTION
   COMPLEXES
Аннотация: Magnets derived from inorganic materials (e.g., oxides, rare-earth–based, and intermetallic compounds) are key components of modern technological applications. Despite considerable success in a broad range of applications, these inorganic magnets suffer several drawbacks, including energetically expensive fabrication, limited availability of certain constituent elements, high density, and poor scope for chemical tunability. A promising design strategy for next-generation magnets relies on the versatile coordination chemistry of abundant metal ions and inexpensive organic ligands. Following this approach, we report the general, simple, and efficient synthesis of lightweight, molecule-based magnets by postsynthetic reduction of preassembled coordination networks that incorporate chromium metal ions and pyrazine building blocks. The resulting metal-organic ferrimagnets feature critical temperatures up to 242°C and a 7500-oersted room-temperature coercivity.

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Держатели документа:
Univ Bordeaux, CNRS, Ctr Rech Paul Pascal, UMR 5031, F-33600 Pessac, France.
Univ Bordeaux, Bordeaux INP, ICMCB, UMR 5026, F-33600 Pessac, France.
Univ Basque Country, UPV EHU, Chem Fac, Donostia San Sebastian 20018, Spain.
Univ Jyvaskyla, Dept Chem, FI-40014 Jyvaskyla, Finland.
ESRF European Synchrotron, CS, F-38043 Grenoble 9, France.
Swiss Norwegian Beamlines European Synchrotron Ra, F-38000 Grenoble, France.
Univ Bordeaux, CNRS, Lab Ondes & Matiere Aquitaine, F-33400 Talence, France.
Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England.
Univ Bordeaux, Bordeaux INP, ISM, UMR 5255, F-33400 Talence, France.
Tech Univ Denmark, Dept Chem, DK-2800 Lyngby, Denmark.
Kirensky Inst Phys, Fed Res Ctr KSC SB RAS, Krasnoyarsk 660036, Russia.
PSL Univ, Inst Mat Poreux Paris, UMR CNRS 8004, Ecole Normale Super, F-75005 Paris, France.

Доп.точки доступа:
Perlepe, Panagiota; Oyarzabal, Itziar; Mailman, Aaron; Yquel, Morgane; Platunov, M. S.; Платунов, Михаил Сергеевич; Dovgaliuk, Iurii; Rouzieres, Mathieu; Negrier, Philippe; Mondieig, Denise; Suturina, Elizaveta A.; Dourges, Marie-Anne; Bonhommeau, Sebastien; Musgrave, Rebecca A.; Pedersen, Kasper S.; Chernyshov, Dmitry; Wilhelm, Fabrice; Rogalev, Andrei; Mathoniere, Corine; Clerac, Rodolphe; University of Bordeaux; Region Nouvelle AquitaineRegion Nouvelle-Aquitaine; Quantum Matter Bordeaux; Centre National de la Recherche Scientifique (CNRS)Centre National de la Recherche Scientifique (CNRS); Basque GovernmentBasque Government; VILLUM FONDEN [15374]; Academy of FinlandAcademy of Finland [289172]
}
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    Linear Zero Thermal Expansion in a Deep-Ultraviolet Transparent Crystal of BPO4 with Cristobalite-like Structure / N. Z. Wang [et al.] // Cryst. Growth Des. - 2019. - Vol. 19, Is. 6. - P. 3109-3112, DOI 10.1021/acs.cgd.9b00361. - Cited References: 32. - This work was supported by the National Scientific Foundations of China (Grants 51872297, 51702330, 51802321 and 51890864) and Fujian Institute of Innovation (FJCXY18010201) in CAS, and the Youth Innovation Promotion Association in CAS (outstanding member for Z.L. and Grant 2017035 for X.J.). . - ISSN 1528-7483. - ISSN 1528-7505
   Перевод заглавия: Нулевое линейное тепловое расширение в прозрачном для ультрафиолетового излучения кристалле BPO4 с кристобалитоподобной структурой

РУБ Chemistry, Multidisciplinary + Crystallography + Materials Science, Multidisciplinary
Рубрики:
PHASE-TRANSITION
DIFFRACTION
QUARTZ
Аннотация: We report the discovery of the zero thermal expansion (ZTE) effect in BPO4, a famous deep-ultraviolet (DUV) optical material with cristobalite-like structure. It is revealed that BPO4 has a linear ZTE coefficient of -0.16(5) MK-1 along the c-axis as temperature increases from 13 to 300 K, which originates from the subtle counterbalance between the rotation-induced expansion and contraction effects among BO4 and PO4 groups. BPO4 is a unique DUV cristobalite-like material exhibiting the linear ZTE behavior.

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Держатели документа:
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China.
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia.
Chinese Acad Sci, Tech Inst Phys & Chem, Key Lab Cryogen, Beijing 100190, Peoples R China.
Tianjin Univ Technol, Inst Funct Crystals, Tianjin 300384, Peoples R China.
Univ Chinese Acad Sci, Beijing 100049, Peoples R China.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China.

Доп.точки доступа:
Wang, Naizheng; Jiang, Xingxing; Molokeev, M. S.; Молокеев, Максим Сергеевич; Song, Gaomin; Guo, Shibin; Huang, Rongjin; Li, Laifeng; Wu, Yicheng; Lin, Zheshuai; National Scientific Foundations of China [51872297, 51702330, 51802321, 51890864]; Fujian Institute of Innovation [FJCXY18010201]; Youth Innovation Promotion Association in CAS [2017035]
}
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Thermal, optical, and dielectric properties of Fluoride Rb2TaF7 / E. I. Pogorel'tsev [et al.] // Phys. Solid State. - 2017. - Vol. 59, Is. 5. - P. 986-991, DOI 10.1134/S1063783417050250. - Cited References:21. - The reported study was funded by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research project no. 16-42-243001. . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter
Рубрики:
PHASE-TRANSITIONS
   X-RAY
   DISORDER
   NMR
   DIFFRACTION
   OXYFLUORIDE
Аннотация: The thermal, optical, and dielectric properties of fluoride Rb2TaF7 were investigated. It was observed that the variation in chemical pressure in fluorides A2+TaF7 caused by the cation substitution of rubidium for ammonium does not affect the ferroelastic nature of structural distortions, but leads to stabilization of the high- and low-temperature phases and enhancement of birefringence. The entropy of the phase transition P4/nmm ↔ Cmma is typical of the shift transformations, which is consistent with a model of the initial and distorted phase structures. The anisotropy of chemical pressure causes the change of signs of the anomalous strain and baric coefficient dT/dp of Rb2TaF7 as compared with the values for its ammonium analog.

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Публикация на русском языке Тепловые, оптические и диэлектрические свойства Rb2TaF7 [Текст] / Е. И. Погорельцев [и др.] // Физ. тверд. тела : Наука, 2017. - Т. 59 Вып. 5. - С. 959-964

Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Fed Res Ctr, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Krasnoyarsk State Pedag Univ, Krasnoyarsk 660060, Russia.
Russian Acad Sci, Inst Chem, Far East Branch, Vladivostok 690022, Russia.

Доп.точки доступа:
Pogorel'tsev, E. I.; Погорельцев, Евгений Ильич; Mel'nikova, S. V.; Мельникова, Светлана Владимировна; Kartashev, A. V.; Карташев, Андрей Васильевич; Gorev, M. V.; Горев, Михаил Васильевич; Flerov, I. N.; Флёров, Игорь Николаевич; Laptash, N. M.; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund [16-42-243001]
}
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Magnetic, dielectric, and transport properties of bismuth pyrostannate Bi2(Sn0.9Mn0.1)2O7 / S. S. Aplesnin [et al.] // Phys. Solid State. - 2017. - Vol. 59, Is. 11. - P. 2268-2273, DOI 10.1134/S1063783417110038. - Cited References:20. - This work was supported by the Russian Foundation for Basic Researchers, the Government of the Krasnoyarsk Region, the Krasnoyarsk regional Foundation for Support of Scientific and Scientific-Engineering activity in the framework of the scientific projects no. 18-52-00045 Bel_a. . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter
Рубрики:
BI2SN2O7
POLYMORPHISM
DIFFRACTION
Аннотация: The effect of replacing manganese ions on the structural, dielectric, transport, and magnetic properties of Bi2(Sn0.9Mn0.1)2O7 has been studied and the correlation between them has been determined. The change in the type of thermal processes and the thermopower sign upon polymorphous transitions were detected by differential scanning calorimetry. The paramagnetic Curie temperature and the antiferromagnetic interaction were determined in the martensite and austenite phases. The type of current carriers has been established.

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Публикация на русском языке Магнитные, диэлектрические и транспортные свойства пиростанната висмута BI2(SN0.9MN0.1)2O7 [Текст] / С. С. Аплеснин [и др.] // Физ. тверд. тела. - 2017. - Т. 59 Вып. 11. - С. 2246-2251

Держатели документа:
Russian Acad Sci, Krasnoyarsk Sci Ctr, Fed Sci Ctr, Kirensky Inst Phys,Siberian Branch, Akademgorod 50, Krasnoyarsk 660036, Russia.
Reshetnev Siberian State Aerosp Univ, Ul Gazety Krasnoyarskii Rabochii 31, Krasnoyarsk 660014, Russia.
Russian Acad Sci, Krasnoyarsk Sci Ctr, Fed Sci Ctr, Siberian Branch, Akademgorod 50, Krasnoyarsk 660036, Russia.
Natl Acad Sci Belarus, Sci & Pract Mat Res Ctr, Ul P Brovki 19, BY-220072 Minsk, Byelarus.

Доп.точки доступа:
Aplesnin, S. S.; Аплеснин, Сергей Степанович; Udod, L. V.; Удод, Любовь Викторовна; Sitnikov, M. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Tarasova, L. S.; Yanushkevich, K. I.; Russian Foundation for Basic Researchers; Government of the Krasnoyarsk Region; Krasnoyarsk regional Foundation for Support of Scientific and Scientific-Engineering activity [18-52-00045 Bel_a]
}
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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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Bi2(Sn0.95Cr0.05)2O7: Structure, IR spectra, and dielectric properties / S. S. Aplesnin [et al.] // Ceram. Int. - 2016. - Vol. 42, Is. 4. - P. 5177-5183, DOI 10.1016/j.ceramint.2015.12.040. - Cited References: 45. - This work was supported by the Russian Foundation for Basic Research Projects no. 15-42-04099 r_siberia_a, Siberian Branch of Science and NAS of Belarus “Electronic and magnetic phase transitions in materials with magnetoelectric affect” and government work no. 114090470016. . - ISSN 0272-8842

РУБ Materials Science, Ceramics
Рубрики:
BISMUTH PYROSTANNATE
   PYROCHLORE STRUCTURE
   MAGNETIC-PROPERTIES
   PARTIAL OXIDATION
   HIGH-TEMPERATURE
   X-RAY
   Bi2Sn2O7
   SUBSTITUTION
   CATALYSTS
   DIFFRACTION
Кл.слова (ненормированные):
Bismuth pyrostannate -- Infrared absorption spectra -- Structural transition -- Permittivity -- Debye model
Аннотация: Infrared absorption spectra of the bismuth pyrostannate Bi2(Sn0.95Cr0.05)2O7 were investigated in the frequency range 350-1100 cm-1 at temperatures of 110-525 K. Four frequency regions with split absorption lines are distinguished. Softening of frequencies at the structural transitions was observed. The maxima of permittivity measured in the frequency range 1-200 kHz at temperatures 100-400 K were determined. It was found that the magnetic susceptibility changes its sign in the low-temperature region. The correlation between anomalies in the magnetic susceptibility, permittivity, and absorption line intensity was established. Softening of frequencies is explained by the variation in the coefficient of thermal expansion of the lattice. The temperature behavior of permittivity is described using the Debye model. © 2015 Elsevier Ltd and Techna Group S.r.l.

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Держатели документа:
Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, Akademgorodok 50, Krasnoyarsk, Russian Federation
Siberian State Aerospace University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Aplesnin, S. S.; Аплеснин, Сергей Степанович; Udod, L. V.; Удод, Любовь Викторовна; Sitnikov, M. N.; Shestakov, N. P.; Шестаков, Николай Петрович
}
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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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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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