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    2-Thiobarbiturate complexes of Ca(II): synthesis, crystal structure and thermal properties / N. N. Golovnev [et al.] // 3 Int. Conf. on the Advancement of Mater. and Nanotechn. (ICAMN 2013) : Programme and abstracts book. - 2013. - P. 157
   Перевод заглавия: 2-тиобарбитуровые комплексы Ca(II): синтез, кристаллическая структура и термические свойства
Кл.слова (ненормированные):
calcium -- 2-thiobarbituric acid -- crystal structure -- thermal decomposition -- IR spectroscopy

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Vereschagin, S. N.; Верещагин, С. Н.; Atuchin, V. V.; Атучин, Виктор Валерьевич; International Conference on the Advancement of Materials and Nanotechnology (3 ; 2013 ; Nov. ; 19-22 ; Penang, Malaysia)
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A complex of ceftriaxone with Pb(II): synthesis, characterization, and antibacterial activity study / A. O. Lykhin [et al.] // J. Coord. Chem. - 2014. - Vol. 67, Is. 16. - З. 2783-2794, DOI 10.1080/00958972.2014.938065. - Cited References: 48. - The reported study was supported by RFBR, research project No. 14-03-31, 170 MOJI_a and Krasnoyarsk regional fund for supporting scientific and technological activities. We thank the Center for Equipment Joint Use of the Siberian Federal University. We are grateful to the HPC Research Departments of Siberian Federal University and Moscow University Supercomputing Center (SKIF MSU "Chebyshev") for the access to the high-performance computer clusters. . - ISSN 0095-8972. - ISSN 1029-0389

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
BETA-LACTAM ANTIBIOTICS
   TERNARY COMPLEX
   METAL-COMPLEXES
   BASIS-SETS
   3 DECADES
   RESISTANCE
   COPPER(II)
   CEPHALOSPORINS
   EVOLUTION
   1ST-ROW
Кл.слова (ненормированные):
Ceftriaxone lead(II) complex -- DFT -- IR spectroscopy -- TGA -- Antibacterial screening
Аннотация: A Pb(II) complex with ceftriaxone (H2Ceftria) antibiotic was synthesized by reaction of ceftriaxone disodium salt (hemi)heptahydrate with lead nitrate in water–ethanol medium. The complex was characterized on the basis of complexometric titration, spectrophotometric and thermogravimetric analyses, capillary electrophoresis, IR, Raman and UV–vis spectroscopies, and density functional theory calculations. Pb(II) is five-coordinate with distorted square pyramidal geometry. The coordination of Ceftria2− to Pb(II) occurs through N and O of the triazine, lactam carbonyl, carboxylate, and amine groups. The antibacterial activity study showed that Klebsiella pneumoniae is resistant to [Pb(Ceftria)]·3H2O. The antibacterial activity of [Pb(Ceftria)]·3H2O against Staphylococcus aureus is reduced compared with ceftriaxone. In contrast, the antibacterial activity of [Pb(Ceftria)]·3H2O against Escherichia coli is 28% higher than that of ceftriaxone antibiotic.

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Держатели документа:
Siberian Fed Univ, Dept Chem, Krasnoyarsk, Russia
Siberian State Aerosp Univ, Informat Sci & Telecommun Inst, Krasnoyarsk, Russia
Russian Acad Sci, LV Kirensky Inst Phys, Siberian Branch, Krasnoyarsk, Russia
Siberian State Technol Univ, Dept Phys, Krasnoyarsk, Russia
Univ Nevada, Dept Chem, Reno, NV 89557 USA

Доп.точки доступа:
Lykhin, A. O.; Лыхин А. О.; Novikova, G. V.; Новикова Г. В.; Kuzubov, A. A.; Кузубов, Александр Александрович; Staloverova, N. A.; Сталоверова Н. А.; Sarmatova, N. I.; Сарматова Н. И.; Varganov, S. A.; Варганов, Сергей Александрович; Krasnov, P. O.; Краснов, Павел Олегович; RFBR [14-03-31, 170 MOJI_a]
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A study of the synthesis products of fullerenes with nickel and cobalt / E. A. Petrakovskaya [et al.] // Tech. Phys. - 2001. - Vol. 46, Is. 1. - P. 42-46, DOI 10.1134/1.1340883. - Cited References: 15 . - ISSN 1063-7842

РУБ Physics, Applied
Рубрики:
COMPLEXES
SPECTRA
Аннотация: Qualitative analysis of the products of plasmochemical synthesis of fullerenes with metallic nickel and cobalt has been carried out using electron paramagnetic resonance (EPR) and electron microscopy. These studies show that the synthesis products are mainly fullerenes, metallic nanoparticles coated with an insulating layer, and isolated atomic clusters. (C) 2001 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirenskii Inst. of Physics, Siberian Branch, RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Petrakovskaya, E. A.; Петраковская, Элеонора Анатольевна; Bulina, N. V.; Булина, Наталья Васильевна; Churilov, G. N.; Чурилов, Григорий Николаевич; Puzyr', A. P.
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    Alloying Cs+ into Rb2ZrCl6:Te4+ toward highly efficient and stable perovskite variants / J. Zhou, X. M. Rong, M. S. Molokeev [et al.] // Mat. Chem. Front. - 2021. - Vol. 5, Is. 13. - P. 4997-5003, DOI 10.1039/d1qm00302j. - Cited References: 37. - This work is supported by Beijing Natural Science Foundation (No. 2214068), the National Natural Science Foundation of China (No. 61705003), and the Beijing Technology and Business University Research Team Construction Project (No. PXM2019_014213_000007 and PXM2020_014213_000017) . - ISSN 2052-1537
   Перевод заглавия: Легирование Cs+ в Rb2ZrCl6:Te4 + для получения высокоэффективного и стабильного перовскита

РУБ Chemistry, Multidisciplinary + Materials Science, Multidisciplinary
Рубрики:
TELLER
   PHOTOLUMINESCENCE
   TELLURIUM(IV)
   COMPLEXES
   PHOSPHORS
Аннотация: Doping or alloying in perovskites and perovskite variants provides a promising way for modulating the electronic and photoluminescence properties and the structural stability. In this work, a series of yellow-emitting Rb2−xCsxZrCl6:Te4+ solid solution phosphors were prepared by a hydrothermal method, and their broad emission is assigned to the triplet 3P1–1S0 self-trapped excitons (STEs). Upon increasing the alloying ion Cs+, the yellow emission can be greatly enhanced by a stronger Jahn–Teller distortion. Moreover, Cs2ZrCl6:Te4+ shows a high photoluminescence quantum yield (PLQY), and impressive thermal and anti-water stability. This doping–alloying strategy presents a new direction towards designing lead-free, high-performance and stable perovskite derivatives.

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Держатели документа:
Beijng Technol & Business Univ, Dept Phys, Beijing 100048, Peoples R China.
Shenzhen Univ, Guangdong Res Ctr Interfacial Engn Funct Mat, Shenzhen Engn Lab Adv Technol Ceram, Shenzhen Key Lab Special Funct Mat,Coll Mat Sci &, Shenzhen 518060, Peoples R China.
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.

Доп.точки доступа:
Zhou, Jun; Rong, Ximing; Molokeev, M. S.; Молокеев, Максим Сергеевич; Wang, Yulong; Yun, Xiangyan; Xu, Denghui; Li, Xiong; Beijing Natural Science FoundationBeijing Natural Science Foundation [2214068]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [61705003]; Beijing Technology and Business University Research Team Construction Project [PXM2019_014213_000007, PXM2020_014213_000017]
}
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    Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires / P. V. Avramov [et al.] // J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P. 14692-14696, DOI 10.1021/jp1016399. - Cited Reference Count: 36. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. S.I. also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27). - Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27] . - SEP 9. - ISSN 1932-7447
Рубрики:
DENSITY-FUNCTIONAL METHODS
   GROWTH
   EXCHANGE
   NANOHELICES
   NANOSPRINGS
Кл.слова (ненормированные):
Ab initio -- Atomic structure -- Chiral complexes -- Consecutive shifts -- DFT method -- Energetic stability -- HOMO-LUMO gaps -- Metastable structures -- Potential barriers -- Si atoms -- Silicon Nanowires -- Unit cell parameters -- Atoms -- Chirality -- Electronic structure -- Enantiomers -- Metastable phases -- Nanowires -- Stereochemistry -- Wire -- Crystal atomic structure
Аннотация: Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 degrees and 3.3 degrees for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4,5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan
Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Minami, S.; Morokuma, K.; Irle, S.; Chernozatonskii, L.A.
}
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Avramov, P. V.
Atomic-core dynamics and the electronic structure of some endo- and exohedral complexes of fullerenes with light elements / P. V. Avramov, S. A. Varganov, S. G. Ovchinnikov // Phys. Solid State. - 2000. - Vol. 42, Is. 11. - P. 2168-2175, DOI 10.1134/1.1324059. - Cited References: 39 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
M-AT-C-60 ENDOHEDRAL COMPLEXES
   MOLECULAR-DYNAMICS
   PHASE-TRANSITION
   AB-INITIO
   SOLID C60
   C-60
   IONS
Аннотация: The atomic and electronic structure of some endo-, exo-, and endo-exohedral complexes of the fullerene C-60 with various guest atoms and molecules (He-n, H-2, and Li-2) are investigated using semiempirical and nonempirical quantum-chemical methods. The atomic core dynamics is studied by the method of molecular dynamics. It is shown that guest atoms and molecules in fullerene polyhedra acquire an orbital angular momentum due to the correlated motion of nuclei above the low-energy barriers of the potential surface within the carbon polyhedron even at low temperatures (from 4 to 78 K). The emergence of orbital angular momenta of nuclei of guest atoms and molecules is attributed to a change in the contribution of the orbital angular momentum of electrons to the potential surface of the complexes. The motion of Li ions in a polyhedron leads to blurring of the top of the valence band and to the emergence of a charge polarization wave in the carbon polyhedron. (C) 2000 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Kirenskii Inst Phys, Siberian Div, Krasnoyarsk 660036, Russia
Krasnoyarsk State Univ, Krasnoyarsk, Russia
Krasnoyarsk State Univ, Krasnoyarsk 660062, Russia
ИФ СО РАН

Доп.точки доступа:
Varganov, S. A.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
}
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Avramov, P. V.
Mechanisms of inelastic scattering of low-energy protons by C6H6, C-60, C6F12, and C60F48 molecules / P. V. Avramov, B. I. Yakobson, G. E. Scuseria // Phys. Solid State. - 2006. - Vol. 48, Is. 1. - P. 177-184, DOI 10.1134/S106378340601032X. - Cited References: 23 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
DYNAMICS SIMULATIONS
   FULLERENES
   COMPLEXES
   BUCKMINSTERFULLERENE
   HELIUM
   ATOMS
Аннотация: The mechanisms of inelastic scattering of low-energy protons with a kinetic energy of 2-7 eV by C6H6, C6F12, C-60, and C60F48 molecules are studied using the methods of quantum chemistry and nonempirical molecular dynamics. It is shown that, for the C6H6 + proton and C-60 + proton systems, starting from a distance of 6 angstrom from the carbon skeleton, the electronic charge transfer from the aromatic molecule to H+ occurs with a probability close to unity and transforms the H+ ion into a hydrogen atom and the neutral C6H6 and C-60 molecules into cation radicals. The mechanism of interaction of low-energy protons with C6F12 and C60F48 molecules has a substantially different character and can be considered qualitatively as the interaction between a neutral molecule and a point charge. The Coulomb perturbation of the system arising from the interaction of the noncompensated proton charge with the Mulliken charges of fluorine atoms results in an inversion of the energies of the electronic states localized, on the one hand, on the positively charged hydrogen ion and, on the other hand, on the C6F12 and C60F48 molecules. As a result, the neutral molecule + proton state becomes the ground state. In turn, this inversion makes the electronic charge transfer energetically unfavorable. Quantum-chemical and molecular-dynamics calculations on different levels of theory showed that, for fluorine derivatives of some aromatic structures (C6F12, C60F48), the barriers to proton penetration through carbon hexagons are two to four times lower than for the corresponding parent systems (C6H6, C-60). This effect is explained by the absence of active pi-electrons in the case of fluorinated molecules.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Rice Univ, Ctr Biol & Environm Nanotechnol, Houston, TX 77005 USA
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Center for Biological and Environmental Nanotechnology, Rice University, Houston, TX 77005-1892, United States

Доп.точки доступа:
Yakobson, B. I.; Scuseria, G. E.; Аврамов, Павел Вениаминович
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Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. B. - 2009. - Vol. 3, Is. 4. - P. 679-683, DOI 10.1134/S1990793109040289. - Cited References: 27. - This work was supported by the analytical departmental program "Development of Higher Education Potential (2009-2100)" (grant 2.1.1/2584) and by the Russian Foundation for Basic Research, project no. 09-02-00324-a. . - ISSN 1990-7931

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
MOLECULAR-HYDROGEN COMPLEXES
   STORAGE
   TEMPERATURE
   TRANSITION
   DYNAMICS
   METALS
Аннотация: Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface-Sc atom binding energy is substantially lower.

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Держатели документа:
Institute of Natural and Humanitarian Sciences, Siberian Federal University, Krasnoyarsk 660041, Russian Federation
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Krasnov, P. O.; Краснов, Павел Олегович; Kozhevnikov, T. A.; Popov, M. A.; Analytical departmental program "Development of Higher Education Potential" [2.1.1/2584]; Russian Foundation for Basic Research [09-02-00324-a]
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Catalyzed M–C coupling reactions in the synthesis of σ-(pyridylethynyl)dicarbonylcyclopentadienyliron complexes / V. V. Verpekin, O. V. Semeikin, A. D. Vasiliev [et al.] // RSC Adv. - 2020. - Vol. 10, Is. 29. - P. 17014-17025, DOI 10.1039/d0ra02333g. - Cited References: 86. - This research was funded by a grant from the Russian Science Foundation (project No. 18-73-00150). . - ISSN 2046-2069

РУБ Chemistry, Multidisciplinary
Рубрики:
NONLINEAR-OPTICAL PROPERTIES
METAL ALKYNYL COMPLEXES
CARBON BOND FORMATION
Аннотация: The reactions between terminal ethynylpyridines, (trimethylsilyl)ethynylpyridines and cyclopentadienyliron dicarbonyl iodide were studied under Pd/Cu-catalyzed conditions to develop a synthetic approach to the σ-alkynyl iron complexes Cp(CO)2Fe–C≡C–R (R = ortho-, meta-, para-pyridyl). Depending on the catalyst and reagents used, the yields of the desired σ-pyridylethynyl complexes varied from 40 to 95%. In some cases the reactions with ortho-ethynylpyridine gave as byproduct the unexpected binuclear FePd μ-pyridylvinylidene complex [Cp(CO)Fe{μ2-η1(Cα):η1(Cα)-κ1(N)-Cα=Cβ(H)(o-C5H4N)}(μ-CO)PdI]. The conditions, catalysts, and reagents that provide the highest yields of the desired σ-pyridylethynyl iron compounds were determined. The methods developed allowed the synthesis of the corresponding σ-4-benzothiadiazolylethynyl complex Cp(CO)2Fe–C≡C–(4-C6H3N2S) as well. Eventually, synthetic approaches to σ-alkynyl iron complexes of the type Cp(CO)2Fe–C≡C–R (R = ortho-, meta-, para-pyridyl, 4-benzothiadiazol-2,1,3-yl) based on the Pd/Cu-catalyzed cross-coupling reactions were elaborated.

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Держатели документа:
Russian Acad Sci, Krasnoyarsk Res Ctr, Siberian Branch, Inst Chem & Chem Technol, Akademgorodok 50-24, Krasnoyarsk 660036, Russia.
Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpds, Ul Vavilova 28, Moscow 119991, Russia.
Russian Acad Sci, Siberian Branch, Krasnoyarsk Res Ctr, Inst Phys, Akademgorodok 50-38, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Sobodny Prospect 79, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Verpekin, Victor V.; Semeikin, Oleg, V; Vasiliev, A. D.; Васильев, Александр Дмитриевич; Kondrasenko, Alexander A.; Belousov, Yu. A.; Ustynyuk, Nikolai A.; Russian Science FoundationRussian Science Foundation (RSF) [18-73-00150]
}
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10.

Chemistry of vinylidene complexes XI. Synthesis of trinuclear MnFePt complexes by means of consecutive assembling out of mono- and dimetal vinylidene precursors / A. B. Antonova [et al.] // Inorganica Chimica Acta. - 1995. - Т. 230, № 1-2. - P. 97-104, DOI 10.1016/0020-1693(94)04306-G . - ISSN 0020-1693. - ISSN 1873-3255

ГРНТИ

РИНЦ
Держатели документа:
Institute of Chemistry of Natural Organic Raw Materials, Siberian Branch, the Russian Academy of Sciences
Доп.точки доступа:
Antonova, A.B.; Johansson, A.A.; Deykhina, N.A.; Ginzburg, A.G.; Korniyets, E.D.; Kovalenko, S.V.; Pavlenko, N.I.; Petrovskii, P.V.; Rubaylo, A.I.; Sukhina, I.A.
}
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