Doklady Physical Chemistry最新文献

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CO2 Capture Kinetics and Sorbent Efficiency under Fluctuating Engine Load Conditions using Amine–Amino Acid Hybrid Formulations 在波动发动机负载条件下使用胺-氨基酸混合配方的CO2捕获动力学和吸附剂效率
IF 1.5 4区 化学
Doklady Physical Chemistry Pub Date : 2026-02-24 DOI: 10.1134/S0012501625600494
Gidda Venkateswara Rao, Senthilkumar Pachamuthu, Ratchagaraja Dhairiyasamy
{"title":"CO2 Capture Kinetics and Sorbent Efficiency under Fluctuating Engine Load Conditions using Amine–Amino Acid Hybrid Formulations","authors":"Gidda Venkateswara Rao,&nbsp;Senthilkumar Pachamuthu,&nbsp;Ratchagaraja Dhairiyasamy","doi":"10.1134/S0012501625600494","DOIUrl":"10.1134/S0012501625600494","url":null,"abstract":"<p>Mitigating CO<sub>2</sub> emissions from mobile combustion sources has been recognized as a pressing need, as heavy-duty engines continue to serve remote and mission-critical applications. Capture systems for such sources faced rapidly fluctuating exhaust compositions, temperatures, and flows, under which solvent performance had been poorly characterized. The research gap concerned the limited availability of transient metrics and comparative evidence for hybrid amine–amino acid sorbents under realistic load changes. The objective was to determine how formulation influenced instantaneous capture efficiency, response time, and regeneration energy during stepwise engine operation. A bench-scale packed column was coupled to a diesel generator subjected to programmed load steps; six solvents—30% MEA, 8% PZ, an MEA+PZ blend, and lysine, arginine, and alanine salts—were evaluated. Efficiency and response time were determined from 1 Hz inlet–outlet CO<sub>2</sub> measurements using a 90% approach-to-steady criterion; regeneration energy was calculated from batch desorption duties normalized per mole of CO<sub>2</sub> released. The MEA+PZ blend achieved sub-minute response times across all steps and the highest cumulative uptake, while maintaining high capture as the Load increased. Lag times were reduced by 55–67% relative to MEA and by approximately 25% relative to PZ. Amino-acid solutions exhibited longer lags and lower uptake consistent with higher viscosity and reduced free-amine availability. Energy analysis indicated that a disproportionate regeneration penalty did not offset the blend’s kinetic advantage. These findings suggest that hybrid amine systems offer robust operation under dynamic exhaust conditions, potentially enabling smaller columns or reduced circulation rates. Future work should examine long-duration cycling, promoter optimization, and integration with real-world duty cycles and control strat<i>egies.</i></p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 3","pages":"99 - 115"},"PeriodicalIF":1.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147341930","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}
引用次数: 0
Luminescent Properties of Aluminum Oxide Systems Containing Rare Earth Elements Obtained by Electrochemical Method 电化学方法研究含稀土氧化铝体系的发光性能
IF 1.5 4区 化学
Doklady Physical Chemistry Pub Date : 2026-02-24 DOI: 10.1134/S0012501625600597
L. I. Kashfrazyeva, E. V. Petrova, A. S. Krupin, A. F. Dresvyannikov, Yu. G. Galyametdinov
{"title":"Luminescent Properties of Aluminum Oxide Systems Containing Rare Earth Elements Obtained by Electrochemical Method","authors":"L. I. Kashfrazyeva,&nbsp;E. V. Petrova,&nbsp;A. S. Krupin,&nbsp;A. F. Dresvyannikov,&nbsp;Yu. G. Galyametdinov","doi":"10.1134/S0012501625600597","DOIUrl":"10.1134/S0012501625600597","url":null,"abstract":"<p>The study is devoted to the preparation and investigation of the luminescent properties of precursors of complex oxide systems containing rare earth elements obtained by electrochemical methods. The formation of precursors of oxide systems is based on the processes of anodic dissolution of aluminum in a chloride-containing electrolyte in the presence of Al(III), Zr(IV), Dy(III), and Nd(III) ions due to co-deposition by electrogenerated OH<sup>–</sup> ions. The synthesised dispersed aluminozirconium oxide systems with REEs demonstrate clearly expressed luminescent properties. All dispersed oxide systems, when excited by UV light at a wavelength of 250 nm, demonstrated luminescence in the UV and visible regions of the spectrum with maxima at wavelengths of 360, 380, and 700 nm. When comparing the spectra obtained for systems doped with rare earth oxides with the bands of the base system Al<sub>2</sub>O<sub>3</sub>–ZrO<sub>2</sub>, it was found that their character remained practically unchanged, but in the case of systems containing neodymium and dysprosium oxides, an increase in luminescence intensity (hypochromic effect) by 3.5–4.3 times was observed. In the system doped with dysprosium oxide, an increase in the peak shoulder in the 450–500 nm region was observed. Presumably, this is due to a change in the structure of the doped oxide systems compared to the base Al<sub>2</sub>O<sub>3</sub>–ZrO<sub>2</sub> system. In the IR region of the spectrum, the neodymium-modified alumina system exhibits distinct luminescence peaks at wavelengths of 1070 and 1340 nm, corresponding to the <sup>4</sup>F<sub>3/2</sub>→<sup>4</sup>I<sub>J</sub> (J = 11/2, 13/2) transitions of the Nd<sup>3+</sup> ion. In the case of a sample modified with dysprosium, luminescence similar to that of the base aluminozirconium oxide system is observed.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 3","pages":"65 - 69"},"PeriodicalIF":1.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147341934","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}
引用次数: 0
Molecular Structure and Nonlinear Optical Response of Magnesium Oxalate: a Theoretical Investigation 草酸镁的分子结构和非线性光学响应的理论研究
IF 1.5 4区 化学
Doklady Physical Chemistry Pub Date : 2026-02-24 DOI: 10.1134/S0012501625600317
Mohamed Bouha, Oumaima Oulhaj, Hicham Essassaoui, Younes Aassem, Mohamed Berkani
{"title":"Molecular Structure and Nonlinear Optical Response of Magnesium Oxalate: a Theoretical Investigation","authors":"Mohamed Bouha,&nbsp;Oumaima Oulhaj,&nbsp;Hicham Essassaoui,&nbsp;Younes Aassem,&nbsp;Mohamed Berkani","doi":"10.1134/S0012501625600317","DOIUrl":"10.1134/S0012501625600317","url":null,"abstract":"<p>Magnesium oxalate is an important biomineral and coordination compound with potential relevance in materials science and optoelectronics. In this work, a comprehensive study combining experimental spectroscopic techniques and quantum chemical calculations was performed to elucidate the molecular structure and electronic properties of magnesium oxalate. The optimized geometry obtained at the B3LYP/6-31G(d,p) level confirms the bidentate coordination of oxalate ligands and the mixed ionic–covalent nature of Mg–O bonds. Vibrational assignments from FT-IR and Raman spectra, supported by DFT calculations, revealed characteristic stretching and bending modes of the oxalate framework and Mg–O linkages. Theoretical UV-Vis and NMR spectra further validated the electronic environment and structural symmetry of the complex. Frontier molecular orbital (HOMO–LUMO) analysis highlighted ligand-to-metal charge transfer processes and provided insight into electronic stability and reactivity. Natural bond orbital (NBO) analysis demonstrated strong donor–acceptor interactions, particularly between oxygen lone pairs and antibonding C–O orbitals, accounting for significant charge delocalization within the molecule. The molecular electrostatic potential (ESP) map identified oxygen atoms as preferred electrophilic sites and magnesium as the main electron-accepting center. Global reactivity descriptors, dipole moment, polarizability, and hyperpolarizability values indicate notable nonlinear optical (NLO) behavior, consistent with charge-transfer mechanisms. Overall, this integrated experimental and theoretical approach provides new insights into the bonding, electronic distribution, and optical properties of magnesium oxalate, underlining its potential applications in supramolecular chemistry and optoelectronic devices.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 4","pages":"117 - 125"},"PeriodicalIF":1.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147341935","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}
引用次数: 0
Impact of S–N Bond Length, N→π* Interactions on the Stability, Reactivity, and Antibacterial Activity of 4-Amino-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide: a Combined DFT, NBO, ELF, Vibrational, and Docking Analysis S-N键长、N→π*相互作用对4-氨基-N-(4-甲基-2-嘧啶基)苯磺酰胺稳定性、反应性和抗菌活性的影响:DFT、NBO、ELF、振动和对接分析
IF 1.5 4区 化学
Doklady Physical Chemistry Pub Date : 2026-02-24 DOI: 10.1134/S0012501625600640
M. Siva Priya, C. James, B. S. Arun Sasi, A. R. Twinkle, R. Reshma
{"title":"Impact of S–N Bond Length, N→π* Interactions on the Stability, Reactivity, and Antibacterial Activity of 4-Amino-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide: a Combined DFT, NBO, ELF, Vibrational, and Docking Analysis","authors":"M. Siva Priya,&nbsp;C. James,&nbsp;B. S. Arun Sasi,&nbsp;A. R. Twinkle,&nbsp;R. Reshma","doi":"10.1134/S0012501625600640","DOIUrl":"10.1134/S0012501625600640","url":null,"abstract":"<p>This study explores the molecular structure, stability, reactivity, and antibacterial activity of sulfamerazine, a sulfonamide derivative, using computational and experimental approaches. Density functional theory (DFT) at the B3LYP/6-311+G(d,p) level was used to optimize geometry, analyze vibrational modes, and evaluate electronic properties. Key interactions such as S–N bond length, N→π* delocalization, and hydrogen bonding were found to influence antibacterial efficacy. Vibrational analysis and scaled quantum mechanical (SQM) methods revealed functional dynamics supporting molecular stability. Docking studies showed strong binding of sulfamerazine to bacterial enzymes, corroborated by in vitro assays against <i>Staphylococcus aureus</i> and <i>Pseudomonas aeruginosa</i>. Electron localization function (ELF) and natural bond orbital (NBO) analyses confirmed significant charge transfer and delocalization. Pharmacokinetic and toxicity evaluations supported its drug-likeness and safety. These results highlight sulfamerazine’s potential as a versatile antibacterial agent and provide insights for designing improved sulfonamide-based therape<i>utics.</i></p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 3","pages":"70 - 98"},"PeriodicalIF":1.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147341933","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}
引用次数: 0
X-ray Photoelectron Spectroscopy of Condensed Combustion Products of Aluminum and Calcium Hypophosphites 次磷酸铝和次磷酸钙凝聚燃烧产物的x射线光电子能谱
IF 1.5 4区 化学
Doklady Physical Chemistry Pub Date : 2026-02-24 DOI: 10.1134/S0012501625600615
A. L. Vereshchagin, E. D. Minin
{"title":"X-ray Photoelectron Spectroscopy of Condensed Combustion Products of Aluminum and Calcium Hypophosphites","authors":"A. L. Vereshchagin,&nbsp;E. D. Minin","doi":"10.1134/S0012501625600615","DOIUrl":"10.1134/S0012501625600615","url":null,"abstract":"<p>Changes in the composition of aluminum hypophosphite, calcium hypophosphite, and their mixtures with oxidizers after combustion in air under atmospheric pressure have been studied by X-ray photoelectron spectroscopy (XPS). It has been established that the formation of colored condensed combustion products is associated with the formation of the corresponding phosphides. A hypothesis is proposed that the source of phosphide formation is phosphine and its reactive decomposition products generated during the disproportionation reaction of hypophosphites.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 5","pages":"133 - 139"},"PeriodicalIF":1.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147341272","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}
引用次数: 0
Fast-Pulsed Nitrogen Discharge for Enhanced Activation and Long-Term Stabilization of Plasma-Generated RONS in Water and Hyaluronic Acid Gel 快速脉冲氮放电增强水和透明质酸凝胶中等离子体生成的质子束的激活和长期稳定
IF 1.5 4区 化学
Doklady Physical Chemistry Pub Date : 2026-02-24 DOI: 10.1134/S0012501625600858
Saif B. Mohammed, H. Ahmet Yıldırım
{"title":"Fast-Pulsed Nitrogen Discharge for Enhanced Activation and Long-Term Stabilization of Plasma-Generated RONS in Water and Hyaluronic Acid Gel","authors":"Saif B. Mohammed,&nbsp;H. Ahmet Yıldırım","doi":"10.1134/S0012501625600858","DOIUrl":"10.1134/S0012501625600858","url":null,"abstract":"<p>Plasma-activated medium (PAM) is produced by exposing a liquid solution, consisting of hyaluronic acid gel and deionized water, to nitrogen plasma. Plasma exposure through fast pulsed discharge (FPD) generates reactive oxygen species (ROS) and reactive nitrogen species (RNS) in the liquid. The goal of this work is to figure out how many of these reactive species are in PAM. To test the levels of hydrogen peroxide, nitrite, and nitrate right after treatment and after 96 h of storage, a DC high voltage of about 15 kV was used for 5, 10, 15, and 20 min. The discharge promotes the formation of reactive nitrogen species, leading to moderate RONS levels. These species decay rapidly in water, but the gel remains much more stable due to limited diffusion and a stabilized matrix. Results indicate that fast-pulsed nitrogen discharge is effective and that hyaluronic acid gel efficiently retains plasma-generated reactive species over an extended period.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 5","pages":"140 - 149"},"PeriodicalIF":1.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147341273","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}
引用次数: 0
A Hybrid Approach to Predicting Glass Transition Temperatures of Organic Homopolymers: A Combination of the QSPR Model and the Increment Method 预测有机均聚物玻璃化转变温度的混合方法:QSPR模型与增量法的结合
IF 1.5 4区 化学
Doklady Physical Chemistry Pub Date : 2026-02-04 DOI: 10.1134/S0012501625600573
G. R. Shadrina, V. I. Anisimova, I. S. Rodionov, A. A. Baldinov, N. V. Ulitin, Ya. L. Lyulinskaya, K. A. Tereshchenko, D. A. Shiyan
{"title":"A Hybrid Approach to Predicting Glass Transition Temperatures of Organic Homopolymers: A Combination of the QSPR Model and the Increment Method","authors":"G. R. Shadrina,&nbsp;V. I. Anisimova,&nbsp;I. S. Rodionov,&nbsp;A. A. Baldinov,&nbsp;N. V. Ulitin,&nbsp;Ya. L. Lyulinskaya,&nbsp;K. A. Tereshchenko,&nbsp;D. A. Shiyan","doi":"10.1134/S0012501625600573","DOIUrl":"10.1134/S0012501625600573","url":null,"abstract":"<p>In recent years, machine learning algorithms have become popular for predicting the physicochemical properties of polymers, including the glass transition temperature (<i>T</i><sub>g</sub>). Accurate <i>T</i><sub>g</sub> prediction is critical for developing polymers with desired properties. Traditional <i>T</i><sub>g</sub> prediction was based on semi-empirical methods, such as Askadskii’s method. The goal of this study was to develop a hybrid approach for predicting the <i>T</i><sub>g</sub> of organic homopolymers, combining Askadskii’s method and the QSPR model with machine learning (ML), which uses the advantages of theoretical analysis and the capabilities of ML to improve prediction accuracy. Random Forest, K-Nearest Neighbors, and a multilayer perceptron were used. The molecular structure of the polymers was represented by structural keys (MACCSKeys) and Morgan fingerprints. Optimization of the random forest algorithm hyperparameters enabled an <i>R</i><sup>2</sup> of up to 0.77 to be achieved on the test set. A comparative analysis showed that Morgan fingerprints that consider the spatial arrangement of fragments provide higher prediction accuracy, especially for isomeric homopolymers, where the spatial arrangement of substituents is important. The results demonstrate the potential of using ML for predicting polymer <i>T</i><sub>g</sub> based on glass transition theories and highlight the need for further research into hybrid models.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 2","pages":"39 - 45"},"PeriodicalIF":1.5,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147336701","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}
引用次数: 0
Density Functional Theory Substantiation of Adhesive Interactions between Thermoplastics and Carbon Steel 热塑性塑料与碳钢粘合相互作用的密度泛函理论证实
IF 1.5 4区 化学
Doklady Physical Chemistry Pub Date : 2026-02-04 DOI: 10.1134/S0012501625600585
A. A. Baldinov, V. I. Anisimova, I. S. Rodionov, N. V. Ulitin, D. A. Shiyan, I. A. Suvorova, A. O. Sof’in, K. A. Tereshchenko, I. A. Starostina, O. V. Stoyanov
{"title":"Density Functional Theory Substantiation of Adhesive Interactions between Thermoplastics and Carbon Steel","authors":"A. A. Baldinov,&nbsp;V. I. Anisimova,&nbsp;I. S. Rodionov,&nbsp;N. V. Ulitin,&nbsp;D. A. Shiyan,&nbsp;I. A. Suvorova,&nbsp;A. O. Sof’in,&nbsp;K. A. Tereshchenko,&nbsp;I. A. Starostina,&nbsp;O. V. Stoyanov","doi":"10.1134/S0012501625600585","DOIUrl":"10.1134/S0012501625600585","url":null,"abstract":"<p>Equipment in the chemical industry is susceptible to corrosion due to the low corrosion resistance of carbon steel in aggressive environments. Polymer coatings are used to enhance the corrosion resistance of equipment. The adhesive interaction strength between the polymers (adhesives) and the steel (substrate) is determined by the adhesion mechanism. This work explores adhesive interaction between an adhesive (polyethylene terephthalate, poly(methyl methacrylate), polystyrene, or polypropylene) and a substrate (steel St3) experimentally and theoretically. Experiments served to determine the acid–base surface properties of the adhesive and substrate using the Berger and van Oss–Chaudhury–Good methods. Polyethylene terephthalate, poly(methyl methacrylate), and polystyrene were found to have basic properties, while polypropylene and the substrate had acidic properties. The theoretical method consisted in the quantum-chemical modeling of adhesive interaction between the chosen adhesives and substrate. α-Fe<sub>2</sub>O<sub>3</sub> was regarded as the substrate surface model. The adhesive interaction mechanism and energy characteristics of adhesive–α-Fe<sub>2</sub>O<sub>3</sub> systems were determined by the B3LYP-GD3/6-31G(d,p) method. The adhesive interaction strength was assessed via the adhesion energy. The reactive sites in the adhesive–α-Fe<sub>2</sub>O<sub>3</sub> systems were found to be the surface functional groups of the adhesives, the presence of which helps strong adhesion to the substrate surface. The strongest interaction was in the systems formed via the carbonyl oxygen atom. The experimental and calculated data are well consistent.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 2","pages":"52 - 58"},"PeriodicalIF":1.5,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147336618","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}
引用次数: 0
Synthesis and Structure of Metal–Organic Coordination Polymer Based on Lanthanum(III) and Brominated Terphenyldicarboxylic Acid 基于镧(III)和溴化terphenyldiarboxylic酸的金属-有机配位聚合物的合成与结构
IF 1.5 4区 化学
Doklady Physical Chemistry Pub Date : 2026-02-04 DOI: 10.1134/S0012501625600603
A. A. Osipov, A. N. Efremov, K. Rajakumar, S. A. Nayfert, P. V. Dorovatovskii, D. A. Zherebtsov, S. A. Adonin
{"title":"Synthesis and Structure of Metal–Organic Coordination Polymer Based on Lanthanum(III) and Brominated Terphenyldicarboxylic Acid","authors":"A. A. Osipov,&nbsp;A. N. Efremov,&nbsp;K. Rajakumar,&nbsp;S. A. Nayfert,&nbsp;P. V. Dorovatovskii,&nbsp;D. A. Zherebtsov,&nbsp;S. A. Adonin","doi":"10.1134/S0012501625600603","DOIUrl":"10.1134/S0012501625600603","url":null,"abstract":"<p>A new metal–organic coordination polymer (MOCP) {La<sub>2</sub>(nBrTerPDC)<sub>3</sub>DMSO<sub>3</sub>} has been synthesized by a solvothermal reaction (in a DMSO/1,4-dioxane solution) between lanthanum(III) nitrate and a brominated terphenyl dicarboxylic acid derivative nBrTerPDC. The structure of this MOCP was solved for the first time by direct methods using X-ray diffraction data. Selected details of the structure solution and parameters of the experiment carried out on the Belok/RSA diffraction beamline at the Kurchatov synchrotron radiation source (λ = 0.7527) are as follows: C<sub>36</sub>H<sub>30</sub>Br<sub>9</sub>LaO<sub>9</sub>S<sub>3</sub>, FW 1560.88; space group <i>P</i><span>(bar {3})</span>, <i>a</i> = <i>b</i> = 26.822(4) Å, <i>c</i> = 8.6710(17) Å, α = β = 90°, γ = 120°, <i>V</i> = 5402.3(19) Å<sup>3</sup>, <i>F</i>(000) = 1476.0, absorption coefficient μ = 4.399 mm<sup>–1</sup>, crystal dimensions 0.2 × 0.02 × 0.02 mm, reflection index ranges –21 ≤ <i>h</i> ≤ 32, –32 ≤ <i>k</i> ≤ 32, –10 ≤ <i>l</i> ≤ 9; total reflections 17 717, independent reflections 6459, <i>R</i><sub>int</sub> 0.1072, residual electron density 1.31/–0.62 e/Å<sup>3</sup>. The unit cell contains two structurally unrelated La<sup>3+</sup> cations. The relatively high factor <i>R</i><sub>1</sub> = 0.1942 is associated with disorder in the arrangement and degree of occupancy of bromine atoms. This is a consequence of that during the bromination of terphenyl dicarboxylic acid dimethyl ester, bromine attaches to both the central and peripheral aromatic rings of the acid, forming many homologues, presumably mono-, di-, tri-, tetra-, penta-, and hexabromo derivatives, including positional isomers.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 2","pages":"59 - 64"},"PeriodicalIF":1.5,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147336679","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}
引用次数: 0
Synthesis and Optical Properties of Blue Carbon Dots 蓝碳点的合成及其光学性能
IF 1.5 4区 化学
Doklady Physical Chemistry Pub Date : 2026-02-04 DOI: 10.1134/S0012501625600299
A. E. Zavorotko, A. S. Krupin, Yu. G. Galyametdinov
{"title":"Synthesis and Optical Properties of Blue Carbon Dots","authors":"A. E. Zavorotko,&nbsp;A. S. Krupin,&nbsp;Yu. G. Galyametdinov","doi":"10.1134/S0012501625600299","DOIUrl":"10.1134/S0012501625600299","url":null,"abstract":"<p>Carbon dots (C-dots) are carbon nanostructures that have unique optical characteristics. They have potential for application in a wide range of areas of modern technology, such as electronics, optics, biomedicine, and catalysis. C-dots have a huge number of benefits: simplicity and low cost of synthesis, biocompatibility and low toxicity, high quantum yield, and resistance to photodegradation. Nowadays the synthesis and study of carbon dots is a relevant area of modern science, which can be used for creation of new functional materials with a wide range of characteristics. Optically transparent polymer films, hybrid materials with nanoparticles, and <i>d</i>- and  <i>f</i>-metal compounds have already been obtained on CD basis. In this work, we have studied the possibility of obtaining carbon dots and investigating their optical properties. Luminescent carbon dots were synthesized under hydrothermal conditions. Fluorescence microscopy showed that the obtained particles have a uniform distribution in aqueous solutions, which makes them useful for preparation of luminescent materials. In the luminescence spectra, the emission maximum for the synthesized carbon dots is observed at 443 nm, which corresponds to the blue region of the spectrum. Concentration dependence of the maximum luminescence intensity analysis revealed the maximum effective particle content in aqueous solutions. It was established that the quantum yield of the obtained C-dots is equal to 25%. The results obtained in this work will serve as a basis for further studies on the development of approaches to synthesis and study of carbon nanoparticles and materials based on them.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 2","pages":"46 - 51"},"PeriodicalIF":1.5,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147336739","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}
引用次数: 0
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