Doklady Chemistry最新文献

{"title":"Quantum-Chemical Calculation of Acidity Indices of Cu(II) Aqua Ions by the Density Functional Theory Method within the Framework of the Molecular-Continuum Model of Hydration","authors":"A. N. Masliy,&nbsp;L. R. Safina,&nbsp;A. M. Kuznetsov","doi":"10.1134/S0012500825600051","DOIUrl":"10.1134/S0012500825600051","url":null,"abstract":"<p>Quantum-chemical calculations of the acidity indices of Cu(II) aqua ions were performed using the B3LYP, PBE0, and ω-B97XD functionals in combination with the 6-311++G(d,p), aug-cc-pVDZ, and def2-TZVP atomic basis sets. In the molecular-continuum model, the Cu(H₂O)<span>(_{{18}}^{{2 + }})</span> aqua complex (six H₂O molecules in the first and 12 molecules in the second hydration sphere) was taken to be the reference Cu(II) aqua ion. Its interaction with the dielectric environment in the solution was considered in the polarized continuum model. In the initial aqua complex, protons were sequentially removed, and the resulting Cu(II) aquahydroxo complexes were subjected to full geometry optimization. The Gibbs free energies of ionization processes were calculated as the difference between the total Gibbs energies of the reaction products and the initial reagents. Free energies for intermediate aquahydroxo complexes were obtained from thermochemical analysis, and for the proton in an aqueous solution <span>({text{H}}_{{({text{aq}})}}^{ + })</span>, the free energy was calculated by a special approach using the experimental Gibbs energy of hydration. Analysis of the calculation results showed that the B3LYP/aug-cc-pVDZ and ω-B97XD/aug-cc-pVDZ combinations provided a satisfactory agreement with the experimental values for all four stages of ionization (hydrolysis) of Cu(II) aqua ions. Therefore, it can be concluded that these combinations of the density functional theory level and the atomic basis set can be recommended for calculating the formation constants of Cu(II) complexes in aqueous solutions. Along with this, it is noted that for the first stage of ionization of the Cu(II) aqua ion, from which the primary reconstruction of the aqua complex begins, satisfactory p<i>K</i>_a1 values are achieved at almost all calculation levels. Therefore, other calculation levels used may also prove satisfactory for calculating the formation constants of Cu(II) complexes in aqueous solutions.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"516 1-2","pages":"106 - 110"},"PeriodicalIF":0.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655311","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}

{"title":"Influence of the Molecular Weight of Polyvinyl Acetate on the Fire Protection Efficiency of Intumescent Fire-Retardant Coatings Based on Polyphosphate Systems","authors":"D. A. Kuznetsova,&nbsp;V. A. Zaytseva,&nbsp;N. V. Yashin,&nbsp;V. V. Avdeev","doi":"10.1134/S0012500825600075","DOIUrl":"10.1134/S0012500825600075","url":null,"abstract":"<p>The dependence of thermophysical and thermomechanical properties of the coating on the average molecular weight and molecular weight distribution of polyvinyl acetate was studied by the example of an intumescent fire-retardant composite containing the ammonium polyphosphate–pentaerythritol–melamine–titanium dioxide system and homopolymer PVA as a binder. It was found that, for homopolymer PVA, there is an optimal value of the average molecular weight, at which the maximum fire protection efficiency of the studied fire-retardant coating is achieved at optimal values of its thermal expansion ratio.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"517 1-2","pages":"117 - 123"},"PeriodicalIF":0.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655371","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}

{"title":"Production of Silicon Dioxide by the Sol–Gel Method and Control of Process Parameters","authors":"M. S. Mikhailova,&nbsp;N. A. Medvedeva,&nbsp;A. O. Vozyakov","doi":"10.1134/S0012500825600117","DOIUrl":"10.1134/S0012500825600117","url":null,"abstract":"<p>The article provides an overview of the methods for producing silicon dioxide. Attention is focused on the most relevant method, sol–gel synthesis. The influence of reagents, the hydrogen index of the medium, the solvent, and other parameters on the properties of silicon dioxide is described. It is concluded that this method has advantages over other methods of production due to multiple parameter control, but there are subtleties of synthesis that require further study.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"517 1-2","pages":"124 - 130"},"PeriodicalIF":0.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655372","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}

{"title":"Reduction of Nitro Compounds to Pragmatic Amines using Magnetic Separable and Reusable Stabilized Zn Substituted BiFeO3 Nanostructures","authors":"Venkatesh Medarametla,&nbsp;C. Hazarathaiah Yadav","doi":"10.1134/S0012500824600858","DOIUrl":"10.1134/S0012500824600858","url":null,"abstract":"<p>This study presents a green and efficient method utilizing BiFe_0.9Zn_0.1O₃ (zinc-substituted bismuth ferrite) nanoparticles as a reusable catalyst for the chemoselective reduction of aromatic nitro compounds. Employing ethanol as the reaction medium at ambient temperature, the protocol facilitates the selective conversion of nitro groups to amino groups, even in the presence of other reducible functional groups such as halo, alkoxy, carbonyl, and cyanide. This approach consistently yields the desired products with exceptional selectivity and quantitative yields approaching 100%. Furthermore, the catalyst’s magnetic properties enable straightforward recovery and reuse, making this a sustainable and highly efficient strategy for industrial and synthetic applications<i>.</i></p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"519 1-2","pages":"178 - 183"},"PeriodicalIF":0.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655246","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}

{"title":"A Facile Synthesis and Docking Studies of 1,2,4-Triazolo[3,4-b][1,3,4]oxadiazole Derivatives","authors":"Vindhya Hanumanthugari,&nbsp;Asra Banu Syeda,&nbsp;Bhaskar Pittala,&nbsp;Laxminarayana Eppakayala,&nbsp;Mohan Dholvan,&nbsp;Kalyani Sambaru","doi":"10.1134/S0012500824600846","DOIUrl":"10.1134/S0012500824600846","url":null,"abstract":"<p>A simple and efficient method was developed to synthesize triazole, oxadiazole derivatives. The newly synthesized compounds were confirmed by their IR, ¹H and ¹³C NMR, and mass spectral data. Molecular docking studies have been performed for all the derivatives.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"515 1-2","pages":"87 - 93"},"PeriodicalIF":0.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655175","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}

{"title":"Method for Increasing the Volume of Hydrocarbon Raw Materials through Waste Processing","authors":"Abdugaffor Khurmamatov,&nbsp;Nadira Yusupova,&nbsp;Nuriddin Alimov,&nbsp;Salamat Berdimbetov,&nbsp;Zamirbek Khametov","doi":"10.1134/S0012500824600627","DOIUrl":"10.1134/S0012500824600627","url":null,"abstract":"<p>The article presents results of analyses on the development of a method for increasing the volume of hydrocarbon raw materials through waste processing, specifically oil sludge. The study examined and identified the optimal parameters for the mixing process of oil sludge and solvent. Results are presented on the influence of the structural parameters of a conventional mixer on mixing efficiency and the impact of the structural parameters of the proposed mixer on mixing efficiency. The number of phases separated during the division of diluted oil sludge is provided, along with the results of distillation of the oil product extracted from the oil sludge. A new process line for oil sludge processing was presented and a modernized agitator was used to stir the mixtures.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"515 1-2","pages":"63 - 69"},"PeriodicalIF":0.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655178","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}

{"title":"Colorectal Carcinoma Cell Growth Inhibition In Vitro and Identification of Molecular Targets using Molecular Docking","authors":"Peng Zhang,&nbsp;Shaowen Li,&nbsp;Pei Zhang,&nbsp;Yuanfang Sun","doi":"10.1134/S0012500824600810","DOIUrl":"10.1134/S0012500824600810","url":null,"abstract":"<p>Colorectal carcinoma (CRC) is one of the most often detected tumors of the digestive tract and the leading cause of cancer-related mortality worldwide. The present study demonstrates that synthesis and inhibitory potential of 1,3-thiazin-6-ones in vitro against colorectal cancer cells and investigated the underlying mechanism. The study revealed that 1,3-thiazin-6-one effectively targets proliferation potential of HT-29 and HCT116 cells and markedly reduced colony formation capacities without any harmful effect on NCM460 normal cells. Transwell assay showed that 1,3-thiazin-6-one treatment at 32 µM markedly suppressed invasion potential of HT-29 and HCT116 cells. It was observed that 1,3-thiazin-6-one treatment could markedly reduce NRP2 expression in HT-29 and HCT116 cells. It was also observed that the expression level of E‑cadherin was significantly increased while the levels of N‑cadherin and Vimentin were significantly decreased by 1,3-thiazin-6-one treatment in HT-29 and HCT116 cells. In silico data using AutoDock vina and Discovery Studio software revealed that 1,3-thiazin-6-one binds to NRP2 and vimentin proteins with binding affinity of –6.5 and –7.4 kcal/mol, respectively. It was found that vimentin protein binds to 1,3-thiazin-6-one through LEU (D:393), ILE (C:397), ASP (C:394), GLU (D:396), ALA (C:398), and ARG (C:401) amino acid residues. Moreover, the interaction of 1,3-thiazin-6-one with NRP2 protein involves ILE (A:348), ARG (A:421), ARG (A:350), GLN (A:353) and HIS (A:312) amino acid residues. In summary, 1,3-thiazin-6-one inhibited proliferation, colony formation potential and invasiveness of the CRC cells by targeting the expression of NRP2. Moreover, it promoted the expression of E‑cadherin and targeted the levels of N‑cadherin and Vimentin in HT-29 and HCT116 cells. Thus, 1,3-thiazin-6-one may be developed as a therapeutic agent for the treatment of colorectal cancer.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"515 1-2","pages":"77 - 86"},"PeriodicalIF":0.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655176","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}

{"title":"Experimental Analysis of Thermal and Mechanical Performance of ZnO-Reinforced Nylon Composites","authors":"Farshad Farahbod,&nbsp;Abuzar Shakeri,&nbsp;Seyede Nasrin Hosseinimotlagh,&nbsp;Kavoos Abbasi,&nbsp;Mehdi Kavehnia,&nbsp;Yekta Hamidi,&nbsp;Hamed Solukinejad,&nbsp;Ehsan Rasti","doi":"10.1134/S0012500824600780","DOIUrl":"10.1134/S0012500824600780","url":null,"abstract":"<p>This work investigates the impact of ZnO nanoparticle incorporation (at 0, 1, and 2 wt %) on the mechanical and thermal characteristics of nylon. Nylon/ZnO nanocomposites were fabricated through a two-step process involving dry mixing followed by single-screw extrusion. Tensile testing at varying strain rates (0.02–2) revealed strain rate hardening behavior for both neat nylon and nanocomposites. All three primary mechanical properties ultimate tensile strength (UTS), yield strength, and tensile modulus exhibited strain rate sensitivity. Furthermore, nanoparticle incorporation led to significant enhancements in these properties, with the 2 wt % ZnO nanocomposites displaying a 45% increase in tensile modulus and a 26% increase in UTS compared to neat nylon. Thermogravimetric analysis (TGA) demonstrated improved thermal stability for the nanocomposites, while differential scanning calorimetry (DSC) indicated a moderate increase in glass transition temperature (<span>({{T}_{{text{g}}}})</span>). A nonlinear model was developed to capture strain rate-dependent behavior of both neat nylon and nanocomposites based on tensile test data. This study shows 2 wt % ZnO nanocomposite exhibits superior mechanical performance, with a 23.4% increase in tensile modulus compared to neat nylon. While ZnO nanoparticles significantly enhance the mechanical properties of nylon, they have a minimal impact on ductility.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"516 1-2","pages":"95 - 105"},"PeriodicalIF":0.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655310","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}

{"title":"Removal of N-Nitroso Dimethylamine from Aqueous Solution by Nano Zero Valent Iron–Copper Bimetallic Composite Supported on Granular Activated Carbon","authors":"Chunfang Wang,&nbsp;Lihua Sun,&nbsp;Si Deng,&nbsp;Muxi Zhang,&nbsp;Zixuan Xi","doi":"10.1134/S0012500825600130","DOIUrl":"10.1134/S0012500825600130","url":null,"abstract":"<p>Granular activated carbon-supported nano zero-valent iron-copper bimetallic composite(nZVI-Cu@GAC) was synthesized using the chemical liquid-phase reduction method. The morphology and physicochemical properties of the material were analyzed using scanning electron microscopy (SEM), a fully automatic specific surface area analyzer (BET), Fourier-transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS). The removal efficiency of N-nitrosodimethylamine (NDMA) by different materials was compared, and the adsorption process was further investigated using adsorption kinetics and isotherm models. The results showed that nZVI-Cu was well dispersed on the surface and in the pores of GAC. Among the tested materials, nZVI-Cu@GAC (Fe/Cu = 1/0.05, m/m) demonstrated the best NDMA removal efficiency, achieving a removal rate of 85.8%. The degradation process of NDMA by the composite material followed pseudo-second-order kinetics and the Freundlich model, indicating that the removal process was predominantly chemical adsorption and characterized by bimolecular layer adsorption on a heterogeneous surface. The nZVI-Cu@GAC (Fe/Cu = 1/0.05, m/m) composite exhibited the fastest adsorption rate, muscular adsorption capacity, and facile adsorption process. The removal of NDMA by nZVI-Cu@GAC was accomplished through the combined effects of GAC adsorption and nZVI-Cu chemical reduction. In conclusion, the nZVI-Cu@GAC composite material can effectively remove NDMA from water and holds better application prospects<i>.</i></p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"519 1-2","pages":"167 - 177"},"PeriodicalIF":0.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655245","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}

{"title":"Doped Silicon Nanoparticles. A Review","authors":"S. S. Bubenov,&nbsp;S. G. Dorofeev","doi":"10.1134/S001250082460007X","DOIUrl":"10.1134/S001250082460007X","url":null,"abstract":"<p>Doped silicon nanoparticles combine material availability and biocompatibility with a wide variety of functional properties. The review focuses on the methods of fabrication of doped silicon nanoparticles, the prevalent of those being chemical vapor deposition, annealing of substoichiometric silicon compounds, and diffusion doping. Data on the achieved doping levels have been summarized. For the important case of phosphorus, it has been shown that an impurity excessive relative to its solubility in silicon crystals is electrically inactive. The patterns of intraparticle dopant distributions studied in the last decade using powerful techniques of atom probe tomography and solid-state NMR are presented. The promising optical and electrophysical properties of doped silicon nanoparticles are considered, and the significant role of the position of dopants in the design of a material with the desired properties is exemplified by plasmonic behavior.</p>","PeriodicalId":530,"journal":{"name":"Doklady Chemistry","volume":"514 1","pages":"1 - 20"},"PeriodicalIF":0.8,"publicationDate":"2024-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140588306","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}