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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Верпекин, Виктор Васильевич, Васильев, Александр Дмитриевич, Павленко, Нина Ивановна, Семейкин О. В., Крейндлин А. З.
Заглавие : Синтез алкинильных комплексов циклопентадиенилдикарконил железа в условиях реакций pd/cu-катализируемого m-c сочетания
Коллективы : Полифункциональные химические материалы и технологии, Томский государственный университет
Место публикации : Полифункциональные химические материалы и технологии: матер. междунар. науч. конф. : в 2-х т. - 2019. - Т. 1. - С. 174-175. - ISBN 978-5-6042143-9-8
Примечания : Исследование выполнено за счет гранта Российского научного фонда (проект № 18-73-00150)
Аннотация: Reactions between cyclopentadienyliron dicarbonyl iodide and terminal alkynes containing such substituents as ortho-, meta-, para-pyrydyl, 2-thiophenyl, 2,1,3-benzothiadiazole in condition of Pd/Cu-catalyzed cross-coupling are studied. New synthetic methods for о-alkynyl iron complexes are developed.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Верпекин, Виктор Васильевич, Васильев, Александр Дмитриевич, Павленко, Нина Ивановна, Зимонин, Дмитрий Валерьевич, Бурмакина, Галина Вениаминовна
Заглавие : Реакции фенилацетиленидных комплексов золота (i) и фенилвинилиденов марганца и рения
Коллективы : Полифункциональные химические материалы и технологии, Томский государственный университет
Место публикации : Полифункциональные химические материалы и технологии: матер. междунар. науч. конф. : в 2-х т. - 2019. - Т. 1. - С. 172-173. - ISBN 978-5-6042143-9-8
Примечания : Исследование выполнено при финансовой поддержке Российского фонда фундаментальных исследований, Правительства Красноярского края, Красноярского краевого фонда науки в рамках научного проекта «Новые соединения на основе золота и благородных металлов: синтез, физико-химические свойства, каталитическая способность» (грант №18-43-240010)
Аннотация: A reactivity of gold phenylacetylides (L)Au-C=C-Ph (L = SMe2, C4H8S, C5H5N) towards the vinylidene complexes of rhenium and manganese containing a metallaallene system M=C=C are studied for the first time.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Головнев, Николай Николаевич, Молокеев, Максим Сергеевич, Лесников, Максим Кириллович
Заглавие : Строение гидратов комплексов металлов с барбитуровыми кислотами
Место публикации : Журн. СФУ. Химия. - 2017. - Т. 10, № 3. - С. 401-415. - ISSN 1998-2836, DOI 10.17516/1998-2836-0036; J. Sib. Fed. Univ. Chem. - ISSN 2313-6049
Примечания : Библиогр.: 20. - Работа выполнена в рамках государственного задания Минобрнауки РФ Сибирскому федеральному университету в 2017-2019 гг. (4.7666.2017/БЧ).
Ключевые слова (''Своб.индексиров.''): барбитуровые кислоты--ионы металлов--комплексы--гидраты--структура--barbituric acids--metal ions--complexes--hydrates--structure
Аннотация: Обобщены данные о синтезе и структуре комплексов металлов с барбитуровой (H2ba), тиобарбитуровой (H2tba) и 1,3-диэтил-2-тиобарбитуровой (HDetba) кислотами, в состав которых входит различное количество координированных молекул воды. В зависимости от условий из водного раствора кристаллизуются соединения состава [M(H2O)n−kLm]0∙pH2O (Mm+ – ион металла; L− = Hba−, Htba− и Detba−; k≥0, p≥0). Образование нейтральных комплексов [M(H2O)n−kLm]0∙pH2O, содержащих разное количество координированных молекул воды (n−k), имеет место в случае лигандов L− с потенциально разной дентатностью и/или с мостиковым способом координации. Кристаллизация нескольких гидратов [M(H2O)n−kLm]0∙pH2O также ожидается, если в них молекулы воды могут быть как концевыми, так и мостиковыми лигандами, а центральные ионы, например, щелочноземельных металлов, легко образуют разные координационные полиэдры. Синтез новых гидратов может существенно расширить круг доступных соединений, в том числе и с потенциально полезными функциональными свойствами.Data on the synthesis and structure of metal complexes with barbituric (H2ba), thiobarbituric (H2tba) and 1,3-diethyl-2-thiobarbituric (HDetba) acids, which include a different number of coordinated water molecules, are summarized. Depending on the conditions, compounds of the composition [M(H2O)n−kLm]0∙pH2O (Mm+ – metal ion; L− = Hba−, Htba− и Detba−; k≥0, p≥0) crystallize from the aqueous solution. The formation of neutral complexes of [M(H2O)n−kLm]0∙pH2O containing different amounts of coordinated water molecules (n-k) occurs in the case of L− ligands with potentially different dentateness and/or bridging coordination. Crystallization of several hydrates [M(H2O)n−kLm]0∙pH2O is also expected if water molecules can be both terminal and bridged ligands in them, and central ions, for example, of alkaline earth metals, easily form different coordination polyhedra. Synthesis of new hydrates can significantly expand the range of available compounds, including potentially useful functional properties.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasiliev A. D., Golovnev N. N.
Заглавие : Crystal structure of two ionic sparfloxacin compounds
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 56, Is. 5. - P.907-911. - ISSN 00224766 (ISSN), DOI 10.1134/S0022476615050121
Примечания : Cited References: 20
Предметные рубрики: ANTIBACTERIAL AGENTS
QUINOLONE
MONOHYDRATE
COMPLEXES
Ключевые слова (''Своб.индексиров.''): crystal structure--hydrogen bonds--sparfloxacindi-ium cation--zinc and cadmium tetrahalide anions--π-π interaction
Аннотация: The structure of two new ionic compounds of sparfloxacin (C19H22F2N4O3, SfH), SfH3[ZnCl4]•1.5H2O (I) and SfH3[CdBr4]•H2O (II), is determined. Crystallographic data are as follows: for I a = 14.505(3) Å, b = 12.615(3) Å, c = 29.118(7) Å, V = 5254(4)Å3, space group Pbca, Z = 8; for II a = 13.2822(5) Å, b = 10.2564(4) Å, c = 21.3250(8) Å, β = 100.7248(4)°, V = 2854.3(3) Å3, space group P21/ n, Z = 4. The structures of the compounds are stabilized by intra- and intermolecular hydrogen bonds and the structure of I is additionally stabilized by the π-π interaction between the SfH 3 2+ ions. © 2015 Pleiades Publishing, Ltd.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasil'ev A. D., Golovnev N. N.
Заглавие : Sparfloxacindium tetrabromidocuprate(II) monohydrate crystal structure
Место публикации : Russ. J. Inorg. Chem.: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 59, Is. 4. - P.322-325. - ISSN 0036-0236, DOI 10.1134/S0036023614040214. - ISSN 1531-8613
Примечания : Cited References: 18
Предметные рубрики: COMPLEXES
QUINOLONE
Аннотация: Structure solution has been carried out for a compound containing doubly charged sparfloxacindium cation, namely ((C19H24F2N4O3)[CuBr4] · H2O (I), where C19H22F2N4O3 is sparfloxacin. The crystals of I are orthorhombic with a = 14.533(4) Å, b = 12.557(4) Å, c = 29.370(9) Å, V = 2360(3) Å3, space group Pbca, Z = 8. In compound I, unlike in similar compounds of other fluoroquinolones, the second proton is attached to the sparfloxacin through the amino nitrogen atom instead of being attached through the ketone oxygen atom. This specific protonation feature of SfH is manifested in the specifics of supramolecular organization of I.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasil'ev A. D., Golovnev N. N., Lesnikov M. K.
Заглавие : Crystal structure of [Bi(N-ethylthiourea)4(ClO4)2]ClO4
Место публикации : Russ. J. Inorg. Chem.: MAIK Nauka-Interperiodica / Springer, 2016. - Vol. 61, Is. 6. - P.704-707. - ISSN 00360236 (ISSN), DOI 10.1134/S003602361606022X
Примечания : Cited References: 21
Ключевые слова (''Своб.индексиров.''): hydrogen bonds--bismuth complexes--mutual repulsion--octahedral cation--thiocarbonyl--crystal structure
Аннотация: The structure of the bismuth(III) complex with N-ethylthiourea (Ettu) has been determined for the first time. We found that the crystal structure of [Bi(Ettu)4(ClO4)2]ClO4 is built of distorted octahedral cations [Bi(Ettu–S)4(ClO4)2]ClO4]+ and anions ClO4 -. The deviation of one of the two independent Ettu molecules from the plane structure is explained by the mutual repulsion of the ligands and the formation features of hydrogen bonds. The C2H5(Ettu) group is in the cis position relative to the thiocarbonyl group. © 2016, Pleiades Publishing, Ltd.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Varganov S. A., Avramov P. V., Ovchinnikov S. G.
Заглавие : Ab initio calculations of endo- and exohedral C-60 fullerene complexes with Li+ ion and the endohedral C-60 fullerene complex with Li-2 dimer
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2000. - Vol. 42, Is. 2. - P388-392. - ISSN 1063-7834, DOI 10.1134/1.1131218
Примечания : Cited References: 16
Предметные рубрики: ELECTRONIC-STRUCTURE
ENERGIES
C60
Аннотация: The results of ab initio Hartree-Fock calculations of endo- and exohedral C-60 fullerene complexes with the Li+ ion and Li-2 dimer are presented. The coordination of the Li+ ion and the Li-2 dimer in the endohedral complexes and the coordination of Li+ ion in the exohedral complex of C-60 fullerene are determined by the geometry optimization using the 3-21G basis set. In the endohedral Li+C60 complex, the Li+ ion is displaced from the center of the C-60 cage to the centers of carbon hexa- and pentagons by 0.12 nm. In the Li-2 dimer encapsulated inside the C-60 cage, the distance between the lithium atoms is 0.02 nm longer than that in the free molecule. The calculated total and partial one-electron densities of states of C-60 fullerene are in good agreement with the experimental photoelectron and X-ray emission spectra. Analysis of one-electron density of states of the endohedral Li+@C-60 complex indicates an ionic bonding between the Li atoms and the C-60 fullerene. In the Li+C60 and Li+@C-60 complexes, there is a strong electrostatic interaction between the Li+ ion and the fullerene. (C) 2000 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ma, Xiaozhou, Suturina, Elizaveta A., Rouzieres, Mathieu, Platunov M. S., Wilhelm, Fabrice, Rogalev, Andrei, Clerac, Rodolphe, Dechambenoit, Pierre
Заглавие : Using Redox-Active pi Bridging Ligand as a Control Switch of Intramolecular Magnetic Interactions
Коллективы : ANRFrench National Research Agency (ANR) [ANR-16-CE29-0001-01]; University of Bordeaux; Region Nouvelle Aquitaine; CNRSCentre National de la Recherche Scientifique (CNRS); MOLSPIN COST actionEuropean Cooperation in Science and Technology (COST) [CA15128]; Chinese Scholarship Council (CSC)China Scholarship Council; EPSRCEngineering & Physical Sciences Research Council (EPSRC) [EP/N006895/1]; IRIDIS High Performance Computing Facility; University of Southampton; RSC
Место публикации : J. Am. Chem. Soc. - 2019. - Vol. 141, Is. 19. - P.7721-7725. - ISSN 0002-7863, DOI 10.1021/jacs.9b03044
Примечания : Cited References: 38. - This work was supported by the ANR (ANR-16-CE29-0001-01, Active-Magnet project), the University of Bordeaux, the Region Nouvelle Aquitaine, the CNRS, the MOLSPIN COST action CA15128 and the Chinese Scholarship Council (CSC) for the PhD funding of X.M. E.A.S. thanks EPSRC for support (EP/N006895/1), the IRIDIS High Performance Computing Facility and associated services at the University of Southampton and RSC for travel grant. The authors thank also S. De, D. Woodruff, P. Perlepe, I. Oyarzabal, and S. Exiga for their assistance and fruitful discussions as well as the GdR MCM-2.
Предметные рубрики: GROUND-STATE
COMPLEXES
Аннотация: Intramolecular magnetic interactions in the dinuclear complexes [(tpy)Ni(tphz)Ni(tpy)]n+ (n = 4, 3, and 2; tpy, terpyridine; tphz, tetrapyridophenazine) were tailored by changing the oxidation state of the pyrazine-based bridging ligand. While its neutral form mediates a weak antiferromagnetic (AF) coupling between the two S = 1 Ni(II), its reduced form, tphz•–, promotes a remarkably large ferromagnetic exchange of +214(5) K with Ni(II) spins. Reducing twice the bridging ligand affords weak Ni–Ni interactions, in marked contrast to the Co(II) analogue. Those experimental results, supported by a careful examination of the involved orbitals, provide a clear understanding of the factors which govern strength and sign of the magnetic exchange through an aromatic bridging ligand, a prerequisite for the rational design of strongly coupled molecular systems and high TC molecule-based magnets.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K.
Заглавие : Two novel mixed-ligand Ni(II) and Co(II) complexes with 1,10-phenanthroline: Synthesis, structural characterization, and thermal stability
Место публикации : Chem. Phys. Lett. - 2018. - Vol. 708. - P.11-16. - ISSN 00092614 (ISSN), DOI 10.1016/j.cplett.2018.07.058
Примечания : Cited References: 29. - 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. X-ray data from single crystals were obtained with use 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.
Ключевые слова (''Своб.индексиров.''): barbituric acid--1,10-phenanthroline complexes--x-ray diffraction--thermal decomposition--infrared spectroscopy
Аннотация: Two nickel(II) and cobalt(II) complexes with phenanthroline, [Ni(Phen)(H2O)3Br]Br (1) and [Co(Phen)2(H2O)2](Hba)2·2H2O (2), Phen = 1,10-phenanthroline and Hba− = barbiturate anion, were synthesized and characterized by powder XRD, TGA and FT-IR. Their structures were determined by single crystal X-ray diffraction techniques. The Ni2+ ion is coordinated by two N atoms of Phen molecule, Br− ion and three H2O molecules forming an octahedron. Uncoordinated and coordinated Br− ions are connected with water molecules by OH⋯Br intermolecular hydrogen bonds with the formation of a 2D plane network which is extended into a 3D network by π−π stacking interactions. The [Co(Phen)2(H2O)2]2+ cation contains a six-coordinated cobalt atom chelated by two Phen ligands and two aqua ligands in the cis arrangement. NH⋯O, OH⋯O and CH⋯O intermolecular hydrogen bonds form a 3D net. NH⋯O hydrogen bonds form the infinite chains of Hba–. In addition, coordinated Phen molecules and lattice water molecules are linked via CH⋯OW hydrogen bonds to form infinite zigzag chains. These different chains are connected by OWH⋯O hydrogen bonds. π−π interaction plays an important role in the stabilization of structures 1–2. FT-IR, TGA, the diffuse reflectance, and UV–Vis spectra were also used to characterize these compounds.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K., Demina A. V., Patrin G. S.
Заглавие : Two new Cu(II) and Ni(II) 1,10-phenanthroline complexes with anions of barbituric acids in the outer sphere: Synthesis, structure, spectroscopic, magnetic and thermal properties
Место публикации : J. Mol. Struct. - 2020. - Vol. 1219. - Ст.128526. - ISSN 00222860 (ISSN), DOI 10.1016/j.molstruc.2020.128526
Примечания : Cited References: 40. - The study was funded by RFBR according to the research project № 19-52-80003 . X-ray data from single crystals were obtained with use the analytical equipment of Baikal Center of collective use of SB RAS and powder pattern were obtained with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS
Аннотация: Two new complexes [Cu(Phen)2(H2O)](Hba)2∙3H2O (1) and [Ni(Phen)3](Htba)2]∙Phen∙2H2O (2) (Phen = 1,10-phenanthroline, Hba− = barbiturate ion, Htba− = thiobarbiturate ion) have been synthesized and characterized by elemental analysis, single-crystal and powder XRD, magnetic measurements, TG-DSC, FT-IR, and Vis absorption spectra. Complex 1 shows a distorted square pyramidal geometry around the copper (II) metal center. The coordination around the Ni atom is a distorted octahedron NiN6. The 3D and 2D supramolecular structures of 1 and 2 are formed respectively by intermolecular H-bonds. Two N–H⋯O hydrogen bonds in 1, and N–H⋯O, N–H⋯S hydrogen bonds in 2 form infinite chains. As a result of π–π interactions, similar 4-membered zigzag chains in structures 1 and 2 respectively are formed.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sukhikh, Taisiya S., Khisamov, Radmir M., Bashirov D. A., Komarov, Vladislav Yu, Molokeev M. S., Ryadun, Alexey A., Benassi E., Konchenko, Sergey N.
Заглавие : Tuning of the coordination and emission properties of 4-amino-2,1,3-benzothiadiazole by introduction of diphenylphosphine group
Коллективы : Russian Science FoundationRussian Science Foundation (RSF) [19-73-00030]; RFBRRussian Foundation for Basic Research (RFBR) [19-52-80003]
Место публикации : Cryst. Growth Des. - 2020. - Vol. 20, Is. 9. - P.5796-5807. - ISSN 1528-7483, DOI 10.1021/acs.cgd.0c00406. - ISSN 1528-7505(eISSN)
Примечания : Cited References: 58. - This work is supported by the Russian Science Foundation (project no. 19-73-00030) and partly by RFBR (viz., powder XRD data processing and determination of the structure of 1. CINF7/INFHINF8/INF using powder XRD) according to the research project no. 19-52-80003. We acknowledge the European Synchrotron Radiation Facility for provision of synchrotron radiation facilities and thank Prof. Andrew N. Fitch. We are grateful to Siberian Supercomputer Centre of Institute of Computational Mathematics and Mathematical Geophysics for computational capability and thank the technical staff of the Institute for the assistance
Предметные рубрики: COMPLEXES
BENZOTHIADIAZOLE
CHEMISTRY
SUBSTITUENTS
LIGANDS
PROGRAM
Аннотация: A novel amino-benzothiadiazole bearing diphenylphosphine groups (L) was designed and synthesized. A number of its coordination compounds of Cu(I) (1·0.75C7H8, 2a,b), Pd(II) (4), and Pt(II) (5) were prepared demonstrating the coordination of L ligand via N and/or P atoms. The reaction with strong Lewis acid Zn(II) resulted in the rearrangement of P—N—P to P–P–N moiety and formation of complex 3. The structures of L, 2–5 were determined by single crystal X-ray (XRD) diffraction, while that of 1·0.75C7H8 was determined by powder XRD analysis. Intermolecular secondary bonding of S···S interactions in the compounds, unusual for benzothiadiazoles, was discussed supported by quantum chemical calculations. Differences in the structures of the compounds cause significant changes of photophysical properties. In particular, the position of the electronic absorption band is featured by the conformation of L, viz., the dihedral angle between the benzothiadiazole unit and the P—N—P moiety, as proved by TD-DFT calculations performed on model molecules. The photophysical properties of the compounds also strongly depend on the coordination mode of L: the presence of a bond between the metal and the N atom of the thiadiazole unit plays an essential role in defining the position of the absorption and emission bands as well as emission lifetime of these compounds. The thermally activated delayed fluorescence and phosphorescence mechanisms in a thermal equilibrium were determined for 1·0.75C7H8. Complex 5 features a broad emission band spanning the entire visible region; moreover, it shows an unusual clear-white luminescence, which remains visible even in the daylight.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Verpekin, Victor V., Chudin, Oleg S., Vasiliev A. D., Kondrasenko, Alexander A., Shor, Aleksey M., Burmakina, G. V., Zimonin, D. V., Maksimov, N. G., Rubaylo, A. I.
Заглавие : Trinuclear ReFePt clusters with a μ3-phenylvinylidene ligand: synthetic approaches, rearrangement of vinylidene, and redox-induced transformations
Коллективы : [0287-2021-0012]
Место публикации : Dalton Trans. - 2022. - Vol. 51, Is. 1. - P.324-339. - ISSN 1477-9226, DOI 10.1039/d1dt03750a. - ISSN 1477-9234(eISSN)
Примечания : Cited References: 66. - This work was conducted within the framework of the budget project # 0287-2021-0012 for Institute of Chemistry and Chemical Technology SB RAS using the equipment of Krasnoyarsk Regional Research Equipment Centre of Federal Research Centre, SB RAS
Предметные рубрики: RAY CRYSTAL-STRUCTURE
METAL-METAL
HETEROBIMETALLIC COMPLEXES
Аннотация: A series of trinuclear μ3-vinylidene ReFePt clusters were synthesized by the application of two approaches: (i) reactions of the binuclear RePt μ-vinylidene complexes with Fe2(CO)9; (ii) ligand substitution or exchange reactions at the Pt atom in the synthesized ReFePt clusters. The molecular structures of CpReFePt(μ3-C==CHPh)(CO)5[P(OEt)3]L [L = CO; P(OEt)3] were determined by an X-ray diffraction study. The obtained compounds were studied by IR and 1H, 13C and 31P NMR spectroscopy. The spectroscopic study revealed that the clusters CpReFePt(μ3-C==CHPh)(CO)5[P(OEt)3]L [L = CO; P(OEt)3] and CpReFePt(μ3-C==CHPh)(CO)6[P(OPri)3] undergo isomerization upon dissolution, resulting in three isomers with different positions of the μ3-vinylidene ligand over the ReFePt core. The redox properties of the clusters were studied by electrochemical methods. The relatively stable cation-radicals obtained by chemical oxidation of CpReFePt(μ3-C==CHPh)(CO)6[P(OPri)3] and CpReFePt(μ3-C==CHPh)(CO)5[P(OEt)3]2 with ferrocenium tetrafluoroborate were characterized by EPR spectroscopy.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Ignatova N. Y., Fedorov A. S., Tomilin F. N.
Заглавие : Thermodynamic stability and electron structure of polymeric sandwich complexes of porphyrins with different metals
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 10. - P.1567-1569. - ISSN 0036-0244, DOI 10.1134/S0036024412100159
Примечания : Cited References: 14
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
Ключевые слова (''Своб.индексиров.''): porphyrins--sandwich complexes--electron structure--thermodynamic stability
Аннотация: The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shielded conformers are preferable in the case of SrP, BaP, and ScP complexes, while retarded conformers are most advantageous for YP and ZrP complexes. Based on the results from calculating the electron structure of the investigated compounds, we find that SrP and BaP are semiconductors and ScP, YP, and ZrP are electrical conductors.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Avramov P. V., Ovchinnikov S. G., Varganov S. A., Tomilin F. N.
Заглавие : Theoretical study of the toroidal forms of carbon and related endohedral complexes with lithium
Место публикации : Phys. Solid State. - 2001. - Vol. 43, Is. 10. - P.1982-1988. - ISSN 1063-7834, DOI 10.1134/1.1410643
Примечания : Cited References: 11
Аннотация: The atomic and electron structures of toroidal carbon molecules (C-240 and two C-120 isomers) and related endohedral complexes with lithium (Li-2@C-n and Li-4@C-n) were theoretically studied using both nonempirical (3-21G basis set) and semiempirical (MNDO) calculation schemes. For the metal-containing compounds, the behavior of lithium atoms embedded into internal cavities of the carbon framework was studied using methods of molecular dynamics. It is demonstrated that the structure of electron levels of metal-containing carbon complexes exhibits an embedded state in the forbidden band, which appears due to the presence of electrons accepted from metal atoms. The position of this embedded state and the bandgap width depend both on the initial carbon structure and on the amount of metal atoms incorporated. (C) 2001 MAIK "Nauka/Interperiodica".
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Smolyarov K. T., Volkov N. V., Matsulev A. N., Kondrasenko A. A.
Заглавие : The comparative analysis of the solid-state 31P NMR spectra of Re-Pt vinylidene complexes
Коллективы : International Scientific Conference "Conference on Applied Physics, Information Technologies and Engineering"
Место публикации : J. Phys. Conf. Ser. - 2019. - Vol. 1399. - Ст.022028. - ISSN 1742-6588, DOI 10.1088/1742-6596/1399/2/022028. - ISSN 1742-6596 (eISSN)
Примечания : Cited References: 11
Предметные рубрики: Applied Physics
Аннотация: The two vinylidene complexes Cp(CO)2 RePt(μ-C=CHPh)(PPh3 )(CO) and Cp(CO)2 RePt(μ-C=CHPh)(PPh3 )2 and their precursors PPh3 and P(PPh3 )4 were studied by solid-state nuclear magnetic resonance. We analysed 31P cross-polarization spectra acquired in static conditions and with magic angle spinning. The chemical shift tensors of each sample were determined by fitting their spectra using SIMPSON simulations.
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16.

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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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Tarasova L. S., Atuchin V. V., Vladimirova N. I.
Заглавие : The 5-(isopropylidene)-2-thiobarbituric acid: Preparation, crystal structure, thermal stability and IR-characterization
Место публикации : J. Mol. Struct.: Elsevier Science, 2014. - Vol. 1068. - P.216-221. - ISSN 0022-2860, DOI 10.1016/j.molstruc.2014.04.024. - ISSN 1872-8014
Примечания : Cited References: 30. - V.V.A. is grateful to the Ministry of Education and Science of Russian Federation for the financial support of the investigation.
Предметные рубрики: 2-THIOBARBITURIC ACID
COMPLEXES
DERIVATIVES
Ключевые слова (''Своб.индексиров.''): 5-(isopropylidene)-2-thiobarbituric acid--synthesis--thiobarbituric acid--x-ray diffraction--infrared spectroscopy--thermography
Аннотация: 5-(Isopropylidene)-2-thiobarbituric acid (1), C7H8N2O2S, has been crystallized by reacting 2-thiobarbituric acid with excessing acetone for 5–6 days under ambient conditions. The pale yellow crystals have been investigated using X-ray single crystal and powder techniques and characterized by differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The compound crystallizes in the monoclinic system with a = 8.8268(19) Å, b = 12.044(3) Å, c = 8.0998(19) Å, β = 105.388(6)°, Z = 4, V = 830.2(3) Å3, space group P21/c. The geometric parameters of the heterocycle of the molecule 1 are similar to those found previously for the molecule of thionedicarbonyl tautomer in polymorphic modifications of 2-thiobarbituric acid. Infrared spectroscopy also evidences the thionedicarbonyl structure of the 1 heterocyclic ring. Intermolecular NH⋯O hydrogen bonds join the molecules in the chains along b axis. The 1 compound is thermally stable up to 230.0 °С and melts with decomposition at 261.4 °C. The results of mass spectrometric analysis are consistent with the structural parameters found by X-ray diffraction methods.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shakirova A. A., Tomilin F. N., Pomogaev V. A., Vnukova N. G., Churilov G. N., Kudryasheva N. S., Tchaikovskaya O. N., Ovchinnikov S. G., Avramov P. V.
Заглавие : Synthesis, mass spectroscopy detection, and density functional theory investigations of the Gd endohedral complexes of C82 fullerenols
Коллективы : RFBRRussian Foundation for Basic Research (RFBR) [18-29-19003 MK]; Russian Ministry of Science and EducationMinistry of Education and Science, Russian Federation [0721-2020-0033]; Collaborative NRF-RFBR grant (Korean) [NRF-2019K2A9A1A06100125]; Collaborative NRF-RFBR grant (Russian) [19-53-51005 NIFa RFFI-Korea]; NRF [2021R1A2C1010455]
Место публикации : Computation. - 2021. - Vol. 9, Is. 5. - Ст.58. - ISSN 2079-3197(eISSN), DOI 10.3390/computation9050058
Примечания : Cited References: 41. - The experimental results were funded by RFBR project No. 18-29-19003 MK. The quantum chemical study was funded by project 0721-2020-0033 of the Russian Ministry of Science and Education. The collaboration and coordination of Russian and Korean teams was supported by Collaborative NRF-RFBR grant (Korean ID: NRF-2019K2A9A1A06100125; Russian ID: Project No. 19-53-51005 NIFa RFFI-Korea) and NRF 2021R1A2C1010455 grant
Предметные рубрики: ZETA VALENCE QUALITY
BIOLOGICAL-ACTIVITY
BASIS-SETS
TOXICITY
Аннотация: Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd@C82Ox(OH)y (x = 0, 3; y = 8, 16, 24, 36, 44). The atomic and electronic structure and properties of the synthesized fullerenols were investigated using the density functional theory calculations. It was shown that the presence of endohedral gadolinium increases the reactivity of fullerenols. It is proposed that the high-spin endohedral fullerenols are promising candidates for application in magnetic resonance imaging.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Vereshchagin S. N., Atuchin V. V.
Заглавие : Synthesis and thermal transformation of a neodymium(III) complex [Nd(HTBA)2(C2H3O2)(H2O)2]·2H2O to non-centrosymmetric oxosulfate Nd2O2SO4
Коллективы : Ministry of Education and Science of the Russian Federation
Место публикации : J. Coord. Chem.: Taylor & Francis, 2015. - Vol. 68, Is. 11. - P.1865-1877. - ISSN 0095, DOI 10.1080/00958972.2015.1031119. - ISSN 10290389(eISSN)
Примечания : Cited References:59. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering at the Siberian Federal University in 2014. V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for the financial support of this investigation.Cover image: Artwork representing main idea of this article
Предметные рубрики: THIOBARBITURIC ACID COMPLEXES
TRANSITION-METAL-COMPLEXES
Ключевые слова (''Своб.индексиров.''): neodymium--2-thiobarbituric acid--crystal structure--thermal--decomposition--ir spectroscopy
Аннотация: Neodymium complex [Nd(HTBA)2(C2H3O2)(H2O)2]n·2nH2O (1) (H2TBA = 2-thiobarbituric acid, C4H4N2O2S) has been synthesized in an aqueous solution at 80–90 °C. The crystal structure of 1 has been determined by the Rietveld method in space group P21/n, a = 8.5939(2), b = 22.9953(5), c = 10.1832(2) Å, β = 112.838(1)°, Z = 4, and R = 0.0181. In 1, the Nd(III) is coordinated by four μ2-HTBA– ions through O, three oxygens from two μ2-η2 : η1-bridging CH3COO– anions, and two terminal waters with a tri-capped trigonal prism structure. The prisms form an edge-contact pair through two O from two acetates. The pairs are connected by HTBA– and form a 3-D framework. The principle product of thermal decomposition of 1 at 750 °C is Nd2O2SO4 (2). The crystal structure of 2 has been obtained in space group I222, a = 4.1199(4), b = 4.2233(4), c = 13.3490(12) Å, Z = 2, and R = 0.0246. The structure is related to an orthorhombic structure type of M2O2SO4 (M = Ln) compounds. In 2, the Nd3+ is coordinated by six oxygens in a trigonal prism. Each NdO6 prism links with two SO4 tetrahedra by nodes, with four other NdO6 prisms by edges, and with four other NdO6 prisms by nodes, and the units form the 3-D frame. In the frame, the layers of SO4 tetrahedra are alternated by two NdO6 prism layers.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Bayukov O. A., Petrakovskaya E. A., Korets A. Y., Isakova V. G., Titarenko Y. N.
Заглавие : Synthesis and study of iron-containing fullerene complexes
Место публикации : Tech. Phys.: AMER INST PHYSICS, 1997. - Vol. 42, Is. 9. - P1111-1113. - ISSN 1063-7842, DOI 10.1134/1.1258784
Примечания : Cited References: 9
Предметные рубрики: C-60
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