Doklady ChemistryPub Date : 2026-07-01DOI: 10.1134/S0012500826600112
E. D. Ladin, A. S. Alekseeva, A. S. Markina, A. V. Rybakova, M. A. Eremeeva, Yu. H. Budnikova, T. V. Gryaznova, P. A. Slepukhin, V. V. Chernyshov, D. S. Kopchuk, V. A. Mamedov, G. V. Zyryanov
{"title":"Reaction of 5H-1,2,4-Triazines with 2-Amino-4-aryl-Substituted Oxa- and Thiazoles","authors":"E. D. Ladin, A. S. Alekseeva, A. S. Markina, A. V. Rybakova, M. A. Eremeeva, Yu. H. Budnikova, T. V. Gryaznova, P. A. Slepukhin, V. V. Chernyshov, D. S. Kopchuk, V. A. Mamedov, G. V. Zyryanov","doi":"10.1134/S0012500826600112","DOIUrl":"10.1134/S0012500826600112","url":null,"abstract":"<p>The current research focuses on studying the interaction of 2-amino-4-aryloxazoles with 5-unsubstituted 3,6-di(hetero)aryl-1,2,4-triazines capable of undergoing nucleophilic substitution of hydrogen. Previously, our research group has demonstrated that 2-amino-4-aryloxazoles act as dienophiles in [4+2] cycloaddition reactions with 1,2,4-triazines. In the present study, it has been found that, under high-temperature conditions, reactions with 5-unsubstituted 1,2,4-triazines proceed in a fundamentally different manner: 2-amino-4-aryloxazoles act as <i>C</i>-nucleophiles. These reactions afford two types of products: (<i>Z</i>)-2-(1,2,4-triazin-5-yl)ethen-1-amines, formed via elimination of isocyanic acid from intermediate σ<sup>H</sup>-adducts, and 5-(1,2,4-triazin-5-yl)-1,3-oxazol-2-amines resulting from direct C–H/C–H functionalization. When 2-amino-4-arylthiazoles are employed, no thiazole ring opening occurs and exclusively C–H/C–H coupling products are obtained. The σ<sup>H</sup>-adducts have been synthesized and fully characterized, and for some of them, their oxidative aromatization has been demonstrated. However, when the dihydrotriazine core simultaneously bears an aminooxazole moiety at the C<sup>5</sup> position and a 2-pyridyl substituent at the C<sup>3</sup> position, such aromatization does not take place. Overall, the results show that the presence of a free electron-deficient C<sup>5</sup> position in the 1,2,4-triazine ring switches the reaction pathway with 2-aminooxazoles from inverse electron-demand Diels–Alder cycloaddition to nucleophilic substitution of hydrogen.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"521 2","pages":"74 - 85"},"PeriodicalIF":0.6,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357866","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Doklady ChemistryPub Date : 2026-07-01DOI: 10.1134/S0012500826600331
A. I. Galeeva, A. E. Zavorotko, Yu. G. Galyametdinov
{"title":"Analysis of Phase Behavior and Rheological Properties of Supramolecular Systems Based on a Surfactant with “Yellow” Carbon Dots","authors":"A. I. Galeeva, A. E. Zavorotko, Yu. G. Galyametdinov","doi":"10.1134/S0012500826600331","DOIUrl":"10.1134/S0012500826600331","url":null,"abstract":"<p>Lyotropic liquid crystal matrices as universal carriers of hydrophilic and hydrophobic substrates are promising for biomedicine as a means of drug delivery. In recent years, intensive efforts have focused on their functionalization with various dopants, specifically carbon dots with luminescent properties, thereby enabling the creation of hybrid systems with biosensing capabilities for theranostics. For the targeted use of such systems as platforms for theranostics, information is needed on the conditions for controlling their phase states. This study presents phase diagrams of polyfunctional hybrid systems based on the nonionic surfactant tetraethylene glycol monododecyl ether, decanol, and an aqueous solution containing “yellow” carbon dots as a phosphor. The temperature and concentration parameters for controlling the supramolecular structure of the resulting hybrid media have been established. The viscosity and rheological properties of hybrid media in the regions of formation of lyomesophases and gels have been studied. Analysis of rheological curves has shown that the viscosity of lyotropic liquid crystalline phases in both types of systems—hybrids with “yellow” carbon dots and initial systems based on oligoethylene oxide—exceeds the viscosity of gel-like media. The behavior of hybrid systems C<sub>12</sub>EO<sub>4</sub>/(H<sub>2</sub>O+yCD)/dec has been analyzed within the framework of microrheological Newton, Bingham, Ostwald, Casson, and Herschel–Bulkley models. It has been revealed that the flow of hybrid lyotropic liquid crystals obeys the Casson model, and that of gel-like systems follows the Ostwald model. The work shows ways to regulate the composition and viscosity characteristics of such media, which opens opportunities for the development of effective nanosystems for drug delivery and their further use in bioimaging, theranostics, and targeting of various biosubstrates.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"521 2","pages":"108 - 116"},"PeriodicalIF":0.6,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Doklady ChemistryPub Date : 2026-07-01DOI: 10.1134/S0012500825601469
Yu. V. Savinykh, S. P. Zadorozhnikh
{"title":"Transformation of Saturated Hydrocarbons During Phytobioremediation of Oil Pollution","authors":"Yu. V. Savinykh, S. P. Zadorozhnikh","doi":"10.1134/S0012500825601469","DOIUrl":"10.1134/S0012500825601469","url":null,"abstract":"<p>Oil contamination of soil is a common problem in many countries. This article focuses on comparing phyto- and phytobioremediation methods for the degradation of oil in soils. A laboratory simulation of the remediation of oil-contaminated soils was conducted to study the potential of phyto- and phytobioremediation for the removal of saturated petroleum hydrocarbons (SPH). Phytoremediation was performed using the plant <i>Anthriscus cerefolium</i> (L.), and phytobioremediation was performed using the plant <i>Anthriscus cerefolium</i> (L.) and hydrocarbon-oxidizing bacteria of the genus <i>Rhodococcus</i> isolated from formation waters of the Samotlor oil field. Control plots without plants or microorganisms were also included for comparison. After collecting plant samples, the soil was extracted with chloroform. The SPH fraction was isolated from the resulting bitumoids using liquid chromatography and then analyzed using gas chromatography–mass spectrometry. The results obtained showed that after 55 days of plant growth, 19% of the oil was degraded during phytoremediation using <i>Anthriscus cerefolium</i> (L.) and 45% when using the plant and microorganisms together. Taken together, these results indicate that phytobioremediation using a plant–bacteria combination can effectively reduce contaminant levels in oil-contaminated soils. Residual oil samples after both phytoremediation and phytobioremediation showed a relative decrease in the proportion of hydrocarbon fractions and an increase in the content of polar resinous compounds. A sharp decrease in the content of <i>n</i>-alkanes and alkylcyclohexanes was recorded. IR spectroscopy of the resinous-asphaltene components of the residual oil revealed significant changes in the functional composition of the resins. An increase in the intensity of bands corresponding to aromatic rings and carbonyl groups was observed, while the characteristics of aliphatic groups decreased. This is interpreted as a transition from saturated structures to more oxidized and stable ones. The obtained results confirm the high efficiency of the phytobioremediation approach based on the use of phytoremediant plants and oil-degrading microorganisms.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"521 2","pages":"102 - 107"},"PeriodicalIF":0.6,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Doklady ChemistryPub Date : 2026-05-27DOI: 10.1134/S0012500825600580
Juan C. Ferrer-Romero, Natacha Sarmiento-Rodríguez, Javier E. Vilasó-Cadre, Yanetsis Piñó-Cuenca, Alondra Ramírez-Rodríguez, Humberto J. Morris-Quevedo, Nora García-Oduardo, Iván A. Reyes-Domínguez, Lázaro A. González-Fernández, Guillermo Alberto Moreno-Blanco
{"title":"Spent Substrate of Pleurotus ostreatus Growth on Coffee Pulp as an Effective Adsorbent for the Removal of Nickel and Cobalt from Water","authors":"Juan C. Ferrer-Romero, Natacha Sarmiento-Rodríguez, Javier E. Vilasó-Cadre, Yanetsis Piñó-Cuenca, Alondra Ramírez-Rodríguez, Humberto J. Morris-Quevedo, Nora García-Oduardo, Iván A. Reyes-Domínguez, Lázaro A. González-Fernández, Guillermo Alberto Moreno-Blanco","doi":"10.1134/S0012500825600580","DOIUrl":"10.1134/S0012500825600580","url":null,"abstract":"<p>The growing demand for nickel and cobalt in energy storage technologies, coupled with their potential release from industrial and electronic waste, poses a significant environmental challenge that calls for the development of efficient, low-cost disposal strategies. In this context, the reuse of agro-industrial waste as adsorbents represents a sustainable alternative in line with the principles of the circular economy. In this work, the spent substrate of <i>Pleurotus ostreatus</i> growth on coffee pulp was studied as an adsorbent material for the removal of nickel(II) and cobalt(II) ions from water. Characterization of the spent mushroom substrate exhibited moisture, organic matter, and ash contents of 8.85, 81.80, and 9.35%, respectively. The iodine number was comparable to that obtained for a commercial activated carbon. X-ray diffraction showed an amorphous material, while scanning electron microscopy showed a scaly and fibrillar morphology. Zeta potential measurements showed that the spent substrate is negatively charged over almost the entire pH range from 2 to 12, with a point of zero charge at pH 2.7. The pH had no statistically significant effect on the adsorbed quantity; however, the adsorbent dosage and the initial concentration of metal ions did. Study of joint adsorption yielded conditions of 20 g L<sup>–1</sup> of adsorbent and 100 mg L<sup>–1</sup> of ions for maximal removal. These conditions were also optimal for the removal percentage, achieving 74.5 ± 0.7% for Ni(II) and 94.7 ± 2.7% for Co(II). The formation of M‒O bonds after the adsorption of the metal ions was verified by infrared spectroscopy, and the presence of the metals adsorbed on the substrate was demonstrated by EDS mapping. These results demonstrate that the spent substrate of <i>Pleurotus ostreatus</i> growth on coffee pulp is a promising, low-cost adsorbent for the simultaneous removal of Ni(II) and Co(II) from water. This approach contributes to waste recovery and offers great potential for large-scale applications in water treatment and resource recovery.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"521 2","pages":"51 - 63"},"PeriodicalIF":0.6,"publicationDate":"2026-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357868","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Doklady ChemistryPub Date : 2026-05-27DOI: 10.1134/S001250082560124X
Z. L. Yang
{"title":"Zn2+ Addition Modified the Size of α-Fe2O3 for Enhancing of Adsorption Capacity of Pyrene","authors":"Z. L. Yang","doi":"10.1134/S001250082560124X","DOIUrl":"10.1134/S001250082560124X","url":null,"abstract":"<p>Zn<sup>2+</sup> doping of α-Fe<sub>2</sub>O<sub>3</sub> may increase its chemical activity and, thus, its ability to adsorb organic matter. Therefore, composites of Zn<sup>2+</sup> and α-Fe<sub>2</sub>O<sub>3</sub> with different concentration ratios were prepared in this study, and their adsorption capacities for pyrene were investigated. The results showed that Zn<sup>2+</sup> doped α-Fe<sub>2</sub>O<sub>3</sub> still had the same square structure as the microstructure of α-Fe<sub>2</sub>O<sub>3</sub>, but the size of the square-shaped α-Fe<sub>2</sub>O<sub>3</sub> changed significantly. Subsequently, the ability to adsorb pyrene was enhanced with an increase in Zn<sup>2+</sup> content, and the maximum adsorption was 424.57 μg g<sup>–1</sup>, but the adsorption equilibrium was reached within a certain concentration range. Therefore, this study provides a new idea for further modification of α-Fe<sub>2</sub>O<sub>3</sub>, an important reference for the mechanism of action in the adsorption process, and an important theoretical and practical basis for the development of efficient materials for environmental pollution control.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"521 2","pages":"64 - 73"},"PeriodicalIF":0.6,"publicationDate":"2026-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Doklady ChemistryPub Date : 2026-05-24DOI: 10.1134/S0012500825601457
I. I. Gilmutdinov, E. S. Vorobyov
{"title":"Production of Aluminum Oxide/Iron Oxide Composite Particles in Sub- and Supercritical Water","authors":"I. I. Gilmutdinov, E. S. Vorobyov","doi":"10.1134/S0012500825601457","DOIUrl":"10.1134/S0012500825601457","url":null,"abstract":"<p>This article examines the kinetics of aluminum oxidation in sub- and supercritical water, which is of significant scientific and practical interest for producing functional oxide materials. Oxidation tests of aluminum samples in a high-pressure reactor at temperatures of 325, 350, and 375°C, followed by analysis of the mass of unreacted metal and the volume of remaining water, were experimentally carried out For mathematical modeling of the process kinetics, the Runge–Kutta–Merson method in MS Excel was used, along with macros for constructing and solving systems of differential equations based on stoichiometric matrices. A kinetic model was proposed and gradually refined, accounting for the heterogeneous nature of the process, including the stages of aluminum activation due to oxide film breakdown, the oxidation reaction itself with the formation of boehmite (2Al + 4H<sub>2</sub>O → 2AlOOH + 3H<sub>2</sub>), and the water splitting reaction (2H<sub>2</sub>O → O<sub>2</sub> + 2H<sub>2</sub>) near the critical point. The most adequate model was described by a system of six differential equations, which considered both the chemical stages and diffusion limitations.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"521 1","pages":"33 - 40"},"PeriodicalIF":1.0,"publicationDate":"2026-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Doklady ChemistryPub Date : 2026-05-24DOI: 10.1134/S001250082560083X
E. V. Nikolaeva, I. V. Aristov, D. V. Chachkov, M. E. Kolpakov, G. M. Khrapkovskii
{"title":"A Theoretical Study of Alternative Mechanisms of Primary Reactions of Gas-Phase Thermal Decomposition of N-Methyl-N′-methoxydiazene-N-oxide. Part 1. N-Methyl-N′-methoxydiazene-N-oxide Structure and Reactions of Its Conformational Transitions","authors":"E. V. Nikolaeva, I. V. Aristov, D. V. Chachkov, M. E. Kolpakov, G. M. Khrapkovskii","doi":"10.1134/S001250082560083X","DOIUrl":"10.1134/S001250082560083X","url":null,"abstract":"<p>Four isomeric structures of the simplest representative of alkoxy-NNO-azoxy compounds—<i>N</i>-methyl-<i>N</i>'-methoxydiazene-<i>N</i>-oxide—have been studied using PBE, B3LYP, wB97XD, and wB97X density functional theory methods with different basis sets. The results confirm that the most energetically advantageous configuration of this compound is the <i>Z</i> conformation, where the C–(O)N=N–O–C moiety of the molecule is flat, and the oxygen atoms at the N=N double bond are <i>cis</i> to each other. The configuration of the <i>N</i>-methyl-<i>N'</i>-methoxydiazene-<i>N</i>-oxide molecule corresponding to the <i>E</i> conformation, where the oxygen atoms at the N=N double bond are <i>trans</i> to each other, is less stable. This conclusion also applies to structures corresponding to two rotational mirror isomers of the <i>Z</i> conformation formed through the rotation of the CH<sub>3</sub>O group around the NO bond. The relative enthalpies of formation of the last three structures are about 17–18 kJ/mol higher than that of the <i>Z</i> conformer. Reactions of mutual transformation of <i>N</i>-methyl-<i>N'</i>-methoxydiazene-<i>N</i>-oxide isomers have been studied. Transition states have been found, and reaction barriers have been calculated at two temperatures, under normal conditions and at the average temperature of the existing experimental study. In addition to the above density functional theory methods, the composite G4 method was also used. All methods used in the work give consistent results. Comparison of the calculated reaction barriers of conformational transitions with the experimentally determined enthalpy of activation of the gas-phase thermal decomposition of <i>N</i>-methyl-<i>N'</i>-methoxydiazene-<i>N</i>-oxide enables the conclusion that the studied processes may compete with other alternative thermal degradation channels of this compound. However, the final answer in this matter can be given only after a detailed study of the secondary processes. The article is dedicated to the memory of Shamov Alexandr Georgievich.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"521 1","pages":"41 - 49"},"PeriodicalIF":1.0,"publicationDate":"2026-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Doklady ChemistryPub Date : 2026-05-24DOI: 10.1134/S0012500826600100
Tri T. T. Phan, Tung H. To
{"title":"Synthesis and Cyclization Mechanism of Pyrimidine-type Heterocycles Based on the Modified Hantzsch Reaction","authors":"Tri T. T. Phan, Tung H. To","doi":"10.1134/S0012500826600100","DOIUrl":"10.1134/S0012500826600100","url":null,"abstract":"<p>We report the synthesis of pyrimidine-type products based on the three-component reaction between 3-nitrobenzaldehyde, ammonium acetate, and a variety of 1,3-dicarbonyl compounds in isopropanol at room temperature. This methodology is a modification of the well-documented Hantzsch synthesis, yet deviates from the generally expected dihydropyridine products, due to the change in stoichiometry. The resulting tetrahydropyrimidine products were obtained in moderate to high yields (65–83%) and characterized by multiple methods, such as <sup>1</sup>H, <sup>13</sup>C, DEPT-<sup>13</sup>C-NMR, and HR-MS. From this preliminary investigation, we seek to confirm the mechanism of this reaction as an unusual route of the famous Hantzsch dihydropyridine synthesis.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"521 1","pages":"12 - 18"},"PeriodicalIF":1.0,"publicationDate":"2026-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009514","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Doklady ChemistryPub Date : 2026-05-24DOI: 10.1134/S0012500826600094
N. M. Selivanova
{"title":"Synthesis, Luminescent Properties, and Biological Activity of Lanthanide Complexes with Substituted 1,2,3-Triazoles","authors":"N. M. Selivanova","doi":"10.1134/S0012500826600094","DOIUrl":"10.1134/S0012500826600094","url":null,"abstract":"<p>Heterocyclic compounds are of interest for the synthesis of pharmaceuticals, and the development of their delivery systems is of particular importance for improving the biopharmaceutical aspects of therapy. In this regard, substituted 1,2,3-triazoles are of interest, as they can bind to various enzymes and receptors, exhibiting high biological activity. Currently, 1,2,3-triazoles, as a class of N-heterocyclic compounds, due to their dual functionality, are used as both pharmacophores and linkers in molecular synthesis strategies. The paper focuses on the synthesis and properties of new europium and terbium chelates with substituted 1,2,3-triazoles TR1 and TR2. Targeted synthesis of 1,2,3-triazoles was carried out to increase solubility and improve complexation with lanthanide ions. 1,10-Phenanthroline and 2,4-pentanedione were used as sensitizing chromophore ligands. The synthesized complexes exhibit high luminescent characteristics. Cellular cytotoxicity was studied for an individual 1,2,3-triazole ligand and terbium chelate. It has been shown that bis-1,3-(4-methylcarboxyl-1,2,3-triazol-1-yl)benzene selectively acts on human duodenal adenocarcinoma cells, exhibiting a high activity of 63.0 ± 4.7 μM. This compound is not toxic to human hepatocytes. The luminescent terbium complex [Tb(AcAc)<sub>3</sub>(TR2)] does not exhibit cytotoxicity in the studied cell lines and can be used as an optical probe without a destructive effect on cells in vivo. Efficient solubilization of substituted 1,2,3-triazoles TR1 and TR2 and heteroleptic complexes in the structure of the lyotropic mesophase Pluronic P123/dimethylsulfoxide allows their use in biotic systems.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"521 1","pages":"19 - 25"},"PeriodicalIF":1.0,"publicationDate":"2026-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009431","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Doklady ChemistryPub Date : 2026-05-24DOI: 10.1134/S0012500825600932
K. A. Romanova, Yu. G. Galyametdinov
{"title":"Quantum-Chemical Study of Interactions in Polymer Composites with Zinc Sulfide Quantum Dots","authors":"K. A. Romanova, Yu. G. Galyametdinov","doi":"10.1134/S0012500825600932","DOIUrl":"10.1134/S0012500825600932","url":null,"abstract":"<p>Functional materials based on quantum dots are specific nanomaterials with unique sets of electronic and optical properties due to the manifestation of the quantum-size effect. Quantum-chemical simulation is an effective tool for studying the physical and chemical characteristics of the studied objects, detailed analysis of their structural features, and establishing patterns of system behavior under various external conditions. This work is aimed at assessing the possibilities of quantum-chemical study of the interactions between semiconductor zinc sulfide quantum dots and some polymers for optical materials. In this study, a quantum-chemical calculation of the molecular structure of their monomer units was performed, and a method for the simulation of the structure and electronic properties of zinc sulfide quantum dots was selected. According to the simulation results, the interactions between quantum dots and polymer samples, the influence of the polymers' nature and their functional groups on the properties of nanoparticles, the efficiency of their radiation, and the features of their application in optoelectronics were studied. A comparative analysis of the calculated and experimental data on the geometric parameters and electronic properties of quantum dots was made. The calculation results indicate the possibility of changing the band gap width of quantum dots by introducing polymers as surface agents, which affects the optical characteristics and potential application of these materials. According to the calculations, the polymer containing amino groups has the highest binding energy to the surface of quantum dots, compared to other compounds. The use of a shell made of this polymer can ensure high stability of the sizes and properties of nanoparticles and contribute to an increase in the quantum yield of the material light emission.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"521 1","pages":"26 - 32"},"PeriodicalIF":1.0,"publicationDate":"2026-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009434","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}