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Труды Института высокотемпературной электрохимии УрО РАН
Труды Института истории и археологии УрО РАН
Труды сотрудников Института горного дела УрО РАН
Труды сотрудников Института органического синтеза УрО РАН
Труды сотрудников Института теплофизики УрО РАН
Труды сотрудников Института химии твердого тела УрО РАН
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Труды сотрудников ЦНБ УрО РАН
Публикации Черешнева В.А.
Публикации Чарушина В.Н.
Каталог библиотеки ИГД УрО РАН
Каталог библиотеки ИЭРиЖ УрО РАН
Электронная энциклопедия «Дискурсология»
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 Найдено в других БД:Каталог книг и продолжающихся изданий (11)Каталог препринтов УрО РАН (1975 г. - ) (1)Труды Института высокотемпературной электрохимии УрО РАН (36)Труды сотрудников Института теплофизики УрО РАН (84)Труды сотрудников Института химии твердого тела УрО РАН (101)Расплавы (26)Публикации Черешнева В.А. (1)Публикации Чарушина В.Н. (2)
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Общее количество найденных документов : 15
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 1-10    11-15 
1.
Инвентарный номер: нет.
   

   
    3-Alkylsulfanyl-2-arylazo-3-(pyrrolidin-1-yl)-acrylonitriles as masked 1,3-dipoles [Text] / N. P. Belskaia, V. A. Bakulev, T. G. Deryabina, J. O. Subbotina, M. I. Kodess // Tetrahedron. - 2009. - Vol. 65, № 36. - P7662-7672
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: Reaction of 3-alkylsulfanyl-2-arylazo-3-(pyrrolidin-1-yl)acrylonitriles with maleimides, dimethyl maleate and dimethylacetylene dicarboxylate were carried out to give octahydro-pyrrolo[3,4-a]pyrrolizin-4-ylidenes, hexahydro-pyrrolizines and 6,7-dihydro-5H-pyrrolizines. The formation of the synthesized compounds is explained by a 1,3-dipolar cycloaddition of an in situ generated azomethine ylide. The mechanisms of the formation of these active intermediates were discussed with the aid of density functional theory methods with the B3LYP functional 6-31G+ calculations using the STQN method and chemical experiments

\\\\Expert2\\nbo\\Tetrahedron\\2009, v. 65, p. 7662.pdf
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2.
Инвентарный номер: нет.
   
   T 44

   
    Theoretical estimation of the possibility of formation of oxadiazocines in the nucleophilic addition of resorcinol to pyrimidines and synthesis of new azoloannelated benzooxadiazocines [Electronic resource] / E. V. Bartashevich, P. V. Plekhanov, G. L. Rusinov, V. A. Potemkin, A. V. Belik, O. N. Chupakhin // Russian Chemical Bulletin (Translation of Izvestiya Akademii Nauk, Seriya Khimicheskaya). - 1999. - Vol. 48, № 8. - P1553-1557
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: A method was proposed for estimating the possibility of cyclization of adducts of resorcinol with pyrimidines to form oxadiazocines based on the conformational criterion and analysis of charges on the C(5) atom of the pyrimidine ring and on the H atom of the hydroxy group of the resulting adducts. A series of new derivatives of 4,5-dihydro-11H-5,11-methanobenzo[g]azolo[1,3,5]oxadiazocines were synthesized.

\\\\Expert2\\nbo\\Russian Chemical Bulletin\\1999, 48 (8), 1553.pdf
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3.
Инвентарный номер: нет.
   
   S 90

   
    Studying the electronic structure of Cr (x) Ti(1-x) Se(2) by X-ray resonance and absorption spectroscopy [Text] / A. S. Shkvarin, Yu. M. Yarmoshenko, N. A. Skorikov, A. I. Merentsov, A. N. Titov, P. A. Slepukhin, D. E. Marchenko, M. Sperling // Journal of experimental and theoretical physics. - 2011. - Vol. 112, № 1. - P87-93. - Bibliogr. : p. 93 (19 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: Cr (x) Ti(1 - x) Se(2) (x = 0-0.83) solid solutions have been synthesized. Single crystals have been grown in the range of concentrations x = 0-0.83. Structural studies of samples have revealed that chromium atoms substitute titanium in the TiSe(2) matrix. The X-ray photoelectron spectra of the core levels, the resonance spectra of the valence bands in 1T-Cr (x) Ti(1 - x) Se(2), and the X-ray absorption spectra of titanium and chromium are studied. The titanium and chromium atoms are shown to have oxidation numbers of +4 and +3, respectively, in an identical octahedral environment. The local density of chromium states has been calculated. The results of the calculation agree well with the experimental data and indicate that the electronic 3d states of chromium substituting titanium in the matrix are spin-polarized and the density of chromium states is halfmetal magnet in behavior

\\\\Expert2\\nbo\\Journal of Experimental and Theoretical Physics\\2011, v.112, N 1, P. 87.pdf
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4.
Инвентарный номер: нет.
   
   E 43

   
    Electronic structure of CrxTi1-xX2, X = S, Se solid solutions / A. I. Merentsov, Yu. M. Yarmoshenko, A. N. Skorikov, A. N. Titov, A. Buling, M. Rakers, M. Neumann, E. G. Galieva, P. A. Slepukhin // Journal of Electron Spectroscopy and Related Phenomena. - 2010. - Vol. 182, № 1-2. - С. 70-75. - Bibliogr. : p. 74-75 (13 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ELECTRONIC STRUCTURE -- DOS -- SPIN POLARIZATION
Аннотация: We synthesize CrxTi1-xSe2 (x = 0–0.83) and CrxTi1-xS2 (x = 0.3–0.4) systems and study the structure of these materials on mono- and polycrystalline samples. It appeared that an increase in chromium content leads to inversion of titanium diselenide intercalated with chromium to chromium diselenide intercalated with titanium. The XPS of core levels and valence bands of 1T-CrxTi1-xSe2 and CrxTi1-xS2 was also investigated and it was shown that in in-layer and inter-layer positions the atoms of chromium and titanium are characterized by a slightly differing oxidation state. Chromium LDOS model calculations were carried out and the results being in agreement with the experimental data show that the Cr 3d density of electronic states of chromium in Ti-positions in the host lattice displays half-metallic properties, while the Cr 3d density of electronic states of intercalated chromium is far from being half-metallic????

\\\\Expert2\\nbo\\Journal of Electron Spectroscopy and Related Phenomena\\2010, v.182, p.70.pdf
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5.
Инвентарный номер: нет.
   
   P 58

   
    Phosphorescence vs Fluorescence in Cyclometalated Platinum(II) and Iridium(III) Complexes of (Oligo)thienylpyridines / D. N. Kozhevnikov, V. N. Kozhevnikov, M. Z. Shafikov, A. M. Prokhorov, D. W. Bruce, J. A. Gareth Williams // Inorganic Chemistry . - 2011. - Vol. 50, № 8. - С. 3804-3815
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
OLIGOTHIENYLPYRIDINES -- LIGANDS -- LUMINESCENCE PROPERTIES
Аннотация: Two newly prepared oligothienylpyridines, 5-(2-pyridyl)-5?-dodecyl-2,2?-bithiophene, HL2, and 5-(2-pyridyl)-5??-dodecyl-2,2?:5?,2??-ter-thiophene, HL3, bind to platinum(II) and iridium(III) as NC-coordinating ligands, cyclometallating at position C4 in the thiophene ring adjacent to the pyridine, leaving a chain of either one or two pendent thiophenes. The synthesis of complexes of the form [PtLn(acac)] and [Ir(Ln)2(acac)] (n = 2 or 3) is described. The absorption and luminescence properties of these four new complexes are compared with the behavior of the known complexes [PtL1(acac)] and [Ir(L1)2(acac)] {HL1 = 2-(2-thienyl)pyridine}, and the profound differences in behavior are interpreted with the aid of time-dependent density functional theory (TD-DFT) calculations. Whereas [PtL1(acac)] displays solely intense phosphorescence from a triplet state of mixed ??*/MLCT character, the phosphorescence of [PtL2(acac)] and [PtL3(acac)] is weak, strongly red shifted, and accompanied by higher-energy fluorescence. TD-DFT reveals that this difference is probably due to the metal character in the lowest-energy excited states being strongly attenuated upon introduction of the additional thienyl rings, such that the spin?orbit coupling effect of the metal in promoting intersystem crossing is reduced. A similar pattern of behavior is observed for the iridium complexes, except that the changeover to dual emission is delayed to the terthiophene complex [Ir(L3)2(acac)], reflecting the higher degree of metal character in the frontier orbitals of the iridium complexes than their platinum counterparts.??

\\\\Expert2\\nbo\\Inorganic Chemistry\\2011, v.50, p.3804.pdf
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6.
Инвентарный номер: нет.
   
   S 98

   
    Synthesis and properties of isomeric pyridyl-containing chitosan derivatives [Electronic resource] / S. YU. Bratskaya, Yu. A. Azarova, A. S. Portnyagin, A. Mechaev, A. Voit, A. V. Pestov // International Journal of Biological Macromolecules . - 2013. - С. 426-432. - Bibliogr. : p. 431-432 (49 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
CHITOSAN -- PHYSICAL-CHEMICAL PROPERTIES -- PYRIDYL DERIVATIVE
Аннотация: Here we report on the method of synthesis in gel of a new heterocyclic aminopolymer-N-2-(4-pyridyl)ethylchitosan (4-PEC) via direct addition of 4-vinylpyridine to chitosan that yields a derivative with the substitution degree (DS) up to 0.8. The comparison of reactivity, thermal, spectroscopic, and sorption properties of a new derivative and its isomer N-2-(2-pyridyl)ethylchitosan (2-PEC) is presented. 2-PEC has higher sorption capacity and forms more stable chelates with [PdCl4]2- and [PtCl6]2- ions than 4-PEC, but the latter shows higher selectivity to noble metals ions in the presence of Cl- ions. A gradual increase of the sorption capacities and the affinity coefficient for Cu2+ and Ni2+ in the row chitosan<4-PEC<2-PEC was related to the increase of electron donor nitrogen atoms content and chelating properties of 2-PEC. A nearly negligible increase of the 4-PEC sorption capacity for Ag+, as compared to plain chitosan, was suggested to be dependent on the difference in complexation models for 2-PEC and 4-PEC derivatives. The density functional theory (DFT) calculations have shown that the "pendant" model of the complex with Ag(I) is energetically favorable only for 2-PEC derivative, while in cases of chitosan and 4-PEC only "bridge" complexes can be formed that results in lower sorption capacity

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7.
Инвентарный номер: нет.
   
   R 30

   
    Reactivity of polychlorinated biphenyls in nucleophilic and electrophilic substitutions [Electronic resource] / T. I. Gorbunova, J. O. Subbotina, V. I. Saloutin, O. N. Chupakhin // Journal of Hazardous Materials. - 2014. - Vol.278. - С. 491-499. - Bibliogr. : p. 498-499 (58 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
CONGENERS -- DESCRIPTORS -- ELECTROPHILIC SUBSTITUTION
Аннотация: To explain the chemical reactivity of polychlorinated biphenyls in nucleophilic (SN) and electrophilic (SE) substitutions, quantum chemical calculations were carried out at the B3LYP/6-31G(d) level of the Density Functional Theory in gas phase. Carbon atomic charges in biphenyl structure were calculated by the Atoms-in-Molecules method. Chemical hardness and global electrophilicity index parameters were determined for congeners. A comparison of calculated descriptors and experimental data for congener reactivity in the SN and SE reactions was made. It is shown that interactions in the SN mechanism are reactions of the hard acid-hard base type, these are the most effective in case of highly chlorinated substrates. To explain the congener reactivity in the SE reactions, correct descriptors were not established. The obtained results can be used to carry out chemical transformations of the polychlorinated biphenyls in order to prepare them for microbiological destruction or preservation

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8.
Инвентарный номер: нет.
   
   F 97

   
    Fundamental absorption edge of NiO nanocrystals [Electronic resource] / V. I. Sokolov, A. V. Druzhinin, D. G. Kim, N. B. Gruzdev, A. Ye. Yermakov, M. A. Uimin, I. V. Byzov, N. N. Shchegoleva, V. B. Vykhodets, T. E. Kurennykh // Physica B: Condensed Matter . - 2013. - Vol. 430. - С. 1-5. - Bibliogr. : p. 5 (29 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
TRANSITION METAL OXIDE -- OPTICAL PROPERTIES -- CHARGE TRANSFER TRANSITIONS
Аннотация: NiO nanocrystals with the average size of 5, 10 and 25 nm were synthesized by gas-condensation method. The well-defined increase of the optical density D near the fundamental absorption edge of NiO nanocrystals in the range of 3.5–4.0 eV observed after the annealing in air is caused by the oxygen content growth. It is the direct experimental evidence of the fact that p—d charge transfer transitions form the fundamental absorption edge

\\\\expert2\\NBO\\Physica B\\2013, v.430, p. 1-5.pdf
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9.
Инвентарный номер: нет.
   
   F 33

   
    Features of silicon- and titanium-polyethylene glycol precursors in sol-gel synthesis of new hydrogels [Electronic resource] / T. G. Khonina, A. P. Safronov, M. V. Ivanenko, E. V. Shadrina, O. N. Chupakhin // Journal of Materials Chemistry B. - 2015. - Vol. 3, № 27. - С. 5490-5500. - Bibliogr. : p. 5499-5500 (38 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
MODIFIED SILANES -- MINERALIZATION -- MONOLITHS
Аннотация: The formation of organic/inorganic hydrogels based on silicon and titanium polyethylene glycolates, new biocompatible water-soluble precursors in sol-gel processing, was investigated. The influence of different factors on the gelation process, such as excess of PEG, water molar content, pH of medium, electrolyte additives, was investigated in comparison with silicon-and titanium-glycerol precursors. The specific features of gelation for each type of precursor were revealed. It has been determined that titanium polyethylene glycolates synthesized and used in the excess of PEG formed transparent polymeric hydrogels resistant to syneresis under certain conditions. The titanium polyethylene glycolates synthesized without excess of PEG formed turbid heterogeneous colloidal gels. In the case of silicon polyethylene glycolates the hydrogels obtained were polymeric. Dynamic light scattering was used to confirm the polymeric or colloidal type of gelation. The solid and liquid phases of polymeric silicon- and titanium-polyethylene glycol hydrogels were separated by exhaustive extraction. The solid phase was characterized by combined thermal analysis with simultaneous quadruple mass spectrometry, XRD, IR spectroscopy, and liquid phase-atomic emission spectroscopy. The structural features of polymeric gels were investigated by SEM and TEM methods. The cross-linking density of polymeric hydrogels was evaluated using Flory-Rehner theory based on the mechanical properties of swollen networks of flexible polymeric chains

\\\\expert2\\nbo\\Journal of Materials Chemistry B\\2015. V. 3, N 27. P. 5490-5500.pdf
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10.
Инвентарный номер: нет.
   
   B 59

   
    Binding Ni(II) ions to chitosan and its N-heterocyclic derivatives: Density functional theory investigation / A. S. Portnyagin, S. YU. Bratskaya, A. V. Pestov, A. Voit // Computational and Theoretical Chemistry. - 2015. - Vol. 1069. - С. 4-10
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
Ni(II) -- CHITOSAN -- N-HETEROCYCLIC DERIVATIVES

\\\\expert2\\NBO\\Computational and Theoretical Chemistry\\2015.1069.4-10.pdf
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