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Труды сотрудников ЦНБ УрО РАН
Публикации Черешнева В.А.
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Каталог библиотеки ИГД УрО РАН
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1.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korolyova M. A., Vigorov A. Yu., Krasnov V. P.
Заглавие : Theoretical study of the stereoselectivity in the reaction of 4-haloglutamic acid derivatives with arylamines
Место публикации : Russian chemical bulletin. - 2022. - Vol. 71, № 6. - С. 1135-1142
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: Diastereoselective nucleophilic substitution reaction of halogen in dimethyl (2S,4RS)-4-bromo- and 4-iodo-N-phthaloylglutamates with arylamines was studied within the framework of the electron density functional theory. According to calculations, the stereoselectivity of the substitution reaction with respect to (2S,4S)-isomers of 4-arylamino derivatives is determined not only by the steric hindrances in the transition state leading to minor (2S,4R)-diastereomers, but also by the stabilization of the corresponding initial reagents complex due to stacking interactions of the aromatic fragments of reagents.
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2.

Вид документа : Статья из журнала
Шифр издания : Г/P 58
Автор(ы) : Eltyshev A. K., Agafonova I. A., Minin A. S., Pozdina V. A., Shevirin V. A., Slepukhin P. A., Belskaya N. P., Benassi E.
Заглавие : Photophysics, photochemistry and bioimaging application of 8-azapurine derivatives
Место публикации : Organic & biomolecular chemistry. - 2021. - Vol. 19, № 45. - С. 9880-9896
ББК : Г
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: New 2-aryl-1,2,3-triazolopyrimidines were designed, synthesized, and characterized. Their optical properties were thoroughly studied in the solid phase, in solution and in a biological environment. Density Functional Theory (DFT) based calculations were performed, including the molecular geometry optimization for both the ground state and the first singlet excited state, the prediction of the UV-Vis absorption and fluorescence spectra, the determination of the molecular electrostatic properties and the solvent effect on the optical properties. The emission intensity was revealed to increase in time upon irradiation. Mass spectrometric research, quantum mechanical calculations, and analysis of literature data suggested a possible photo-transformation pathway through the homolytic cleavage of one of the C–Cl bonds upon irradiation with UV light. The structure of the active intermediate was identified by the series of mass spectrometry experiments and via synthesis of putative transformation products. The kinetic parameters measured in different solvents allowed estimating the rate of these photo-transformations. Biological experiments demonstrated that 2-aryl-1,2,3-triazolopyrimidines penetrate cells and selectively accumulate in the cell membrane and the Golgi complex and endoplasmic reticulum. Their unique properties pave the way for new possible applications of fluorescent 8-azapurines in biology and medicine.
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3.

Вид документа : Статья из журнала
Шифр издания : Г/R 32
Автор(ы) : Ivoilova A. V., Tsmokalyuk A. N., Mozharovskaia P., Kozitsina A. N., Ivanova A. V., Rusinov V. L., Mikhalchenko L. V., Leonova M., Lalov A.
Заглавие : Redox conversions of 5-methyl-6-nitro-7-oxo-4,7-dihydro-1,2,4triazolo[1,5-a]pyrimidinide l-arginine monohydrate as a promising antiviral drug
Место публикации : Molecules. - 2021. - Т. 26, № 16. - Ст.5087
ББК : Г
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): nitro-1,2,4-triazolo[1,5a]pyrimidines--triazid--nitro group transformations--nitroaromatic compounds
Аннотация: This article presents the results of a study of electrochemical transformations in aqueous and aprotic media of 5-methyl-6-nitro-7-oxo-4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidinide l-arginine monohydrate (1a, Triazid) obtained by electrochemical methods and ESR spectroscopy. The effect of pH on the current and the reduction potential of 1a in an aqueous Britton–Robinson buffer solution was studied. It was found that 1a is irreversibly reduced in aqueous acidic media on a glassy carbon electrode in one stage with the participation of six electrons and the formation of 5-methyl-6-amino-7-oxo-1,2,4-triazolo[1,5-a]pyrimidin. The electroreduction of 1a in DMF on a background of tetrabutylammonium salts proceeds in two stages, controlled by the kinetics of second-order reactions. In the first stage, the reduction of 1a is accompanied by protonation by the initial compound of the basic intermediate products formed in the electrode reaction (self-protonation mechanism). The second quasi-reversible stage of the electroreduction 1a corresponds to the formation of a dianion radical upon the reduction of the heterocyclic anion 5-methyl-6-nitro-7-oxo-4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidin, which is formed upon the potentials of the first peak. The ESR spectrum of the radical dianion was recorded upon electroreduction of Triazid in the presence of Bu4NOH. The effect of the formation of ion pairs on the reversibility of the second peak of the 1a transformation is shown. A change in the rate and regioselectivity of the protonation of the dianion radical in the presence of Na+ and Li+ ions is assumed. The results of studying the electroreduction of 1a by ESR spectroscopy with a TEMPO trap make it possible to assume the simultaneous formation of both a nitroxyl radical and a radical with the spin density localized on the nitrogen at the 4 position of the six-membered ring
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4.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bratskaya S., Skatova A., Privar Y., Boroda A., Kantemirova E., Maiorova M., Pestov A.
Заглавие : Stimuli-responsive dual cross-linked N-carboxyethylchitosan hydrogels with tunable dissolution rate
Место публикации : Gels. - 2021. - Vol. 7, № 4. - Ст.188
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): hydrogels--chitosan--salicylaldehyde
Аннотация: Here, we discuss the applicability of (methylenebis(salicylaldehyde)—MbSA) for the fabrication of the stimuli-responsive N-carboxyethylchitosan (CEC) hydrogels with a tunable dissolution rate under physiological conditions. In comparison with non-covalent salicylimine hydrogels, MbSA cross-linking via covalent bis(‘imine clip’) and non-covalent hydrophobic interactions allowed the fabrication of hydrogels with storage moduli 1 kPa at ten-fold lower aldehyde/CEC molar ratio with the preservation of pH- and amino-acid responsive behavior. Although MbSA-cross-linked CEC hydrogels were stable at neutral and weakly alkaline pH, their disassembly in cell growth medium (Dulbecco’s modified Eagle’s medium, DMEM) under physiological conditions was feasible due to transimination reaction with amino acids contained in DMEM. Depending on the cross-linking density, the complete dissolution time of the fabricated hydrogels varied from 28 h to 11 days. The cytotoxicity of MbSA cross-linked CEC hydrogels toward a human colon carcinoma cell line (HCT 116) and primary human dermal fibroblasts (HDF) was remarkably lower in comparison with CEC-salicylimine hydrogels. Fast gelation, relatively low cytotoxicity, and tunable stimuli-induced disassembly under physiological conditions make MbSA cross-linked CEC hydrogels promising for drug encapsulation and release, 3D printing, cell culturing, and other biomedical applications.
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5.

Вид документа : Статья из журнала
Шифр издания : 54/N 89
Автор(ы) : Irgashev R. A., Karmatsky A. A., Kim G. A., Rusinov G. L., Charushin V. N., Sadovnikov A. A., Ivanov V. K., Kozyukhin S. A., Emets V. V., Grinberg V. A.
Заглавие : Novel push-pull thieno[2,3-b]indole-based dyes for efficient dye-sensitized solar cells (DSSCs)
Место публикации : Arkivoc. - 2017. - Vol. 4. - С. 34-50
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): dye-sensitized solar cells--electron-rich heterocycles--metal-free dyes--photovoltaic properties--push-pull structure--thieno[2,3-b]indole
Аннотация: New metal-free sensitizers (IK 3-6), based on the thieno[2,3-b]indole ring system, bearing various aliphatic substituents at the nitrogen atom (electron-donating part), several thiophene units (π-bridge linker) and 2-cyanoacrylic acid (the electron-accepting and anchoring group) have been synthesized for application in dye-sensitized solar cells (DSSCs). The relationship between the IK dye structure and efficiency of the corresponding DSSC has been elucidated. Power conversion efficiency (PCE) up to 6.3% (short-circuit photocurrent density (JSC) 19.0 mA cm-2, open-circuit voltage (VOC) 0.59 V, and fill factor (FF) 56.4%) were obtained for the DSSC, based on 2-cyano-3-{5-[8-(2-ethylhexyl)-8H-thieno[2,3-b]indol-2-yl]thiophen-2-yl}acrylic acid (IK 3), which proved to be a highly synthetic available compound, under simulated AM 1.5 G irradiation (100 mW cm-2), thus indicating that thieno[2,3-b]indole-based organic dyes are perspective candidates for DSSCs.
\\\\Expert2\\NBO\\ARKIVOC\\2017 v.4 p.34-50.pdf
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6.

Вид документа : Статья из журнала
Шифр издания : 54/F 33
Автор(ы) : Khonina T. G., Safronov A. P., Ivanenko M.V., Shadrina E. V., Chupakhin O. N.
Заглавие : Features of silicon- and titanium-polyethylene glycol precursors in sol-gel synthesis of new hydrogels [Электронный ресурс]
Место публикации : Journal of Materials Chemistry B. - 2015. - Vol. 3, № 27. - С. 5490-5500
Систем. требования: http://apps.webofknowledge.com/
Примечания : Bibliogr. : p. 5499-5500 (38 ref.). - 20.01.2016
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): 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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7.

Вид документа : Статья из журнала
Шифр издания : 54/B 59
Автор(ы) : Portnyagin A. S., Bratskaya S.YU., Pestov A. V., Voit A.
Заглавие : Binding Ni(II) ions to chitosan and its N-heterocyclic derivatives: Density functional theory investigation
Место публикации : Computational and Theoretical Chemistry. - 2015. - Vol. 1069. - С. 4-10
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): ni(ii)--chitosan--n-heterocyclic derivatives
\\\\expert2\\NBO\\Computational and Theoretical Chemistry\\2015.1069.4-10.pdf
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8.

Вид документа : Статья из журнала
Шифр издания : 54/R 30
Автор(ы) : Gorbunova T. I., Subbotina J.O., Saloutin V. I., Chupakhin O. N.
Заглавие : Reactivity of polychlorinated biphenyls in nucleophilic and electrophilic substitutions [Электронный ресурс]
Место публикации : Journal of Hazardous Materials. - 2014. - Vol.278. - С. 491-499
Систем. требования: http://www.scopus.com/record/display.url?eid=2-s2.0-84903835075&origin=resultslist&sort=plf-f&src=s&st1=Chupakhin&nlo=1&nlr=20&nls=count-f&sid=6770215A4AC178071D5EE516B2A45BB7.53bsOu7mi7A1NSY7fPJf1g%3a130&sot=anl&sdt=cl&cluster=scopubyr%2c%222014%22%2ct&sl=38&s=AU-ID%28%22Chupakhin%2c+Oleg+N.%22+7006259116%29&relpos=0&relpos=0&citeCnt=0&searchTerm=AU-ID%28%5C%26quot%3BChupakhin%2C+Oleg+N.%5C%26quot%3B+7006259116%29+AND+%28+LIMIT-TO%28PUBYEAR%2C2014%29+%29+
Примечания : Bibliogr. : p. 498-499 (58 ref.). - 12.08.2014
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): 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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9.

Вид документа : Статья из журнала
Шифр издания : 54/S 98
Автор(ы) : Bratskaya S.YU., Azarova Yu. A., Portnyagin A. S., Mechaev A., Voit A., Pestov A. V.
Заглавие : Synthesis and properties of isomeric pyridyl-containing chitosan derivatives
Место публикации : International Journal of Biological Macromolecules . - 2013. - С. 426-432
Примечания : Bibliogr. : p. 431-432 (49 ref.)
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): 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 chitosan4-PEC2-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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10.

Вид документа : Статья из журнала
Шифр издания : 54/F 97
Автор(ы) : Sokolov V. I., Druzhinin A. V., Kim D.G., Gruzdev N. B., Yermakov A.Ye., Uimin M. A., Byzov I. V., Shchegoleva N. N., Vykhodets V. B., Kurennykh T. E.
Заглавие : Fundamental absorption edge of NiO nanocrystals [Электронный ресурс]
Место публикации : Physica B: Condensed Matter . - 2013. - Vol. 430. - С. 1-5
Систем. требования: http://www.sciencedirect.com/science/article/pii/S0921452613004638
Примечания : Bibliogr. : p. 5 (29 ref.). - 2.12.2014
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): 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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