Doklady Physical Chemistry最新文献_第2页

Mechanisms of Formation of Cristobalite During Temperature Treatment of Silicon Dioxide and Factors Influencing Cristobalitization 二氧化硅温度处理中方石英的形成机理及影响方石英化的因素

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-04-01 DOI: 10.1134/S001250162660004X

A. R. Korovina, N. A. Medvedeva, K. N. Generalova

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Novel Macrocyclic Metal Complexes Containing Octafluoro-Substituted Porphyrazine and Two Axial Acido Ligands: Design Using DFT 含八氟取代卟啉嗪和两轴向酸配体的新型大环金属配合物：用DFT设计

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-04-01 DOI: 10.1134/S0012501625600895

D. V. Chachkov, O. V. Mikhailov

{"title":"Novel Macrocyclic Metal Complexes Containing Octafluoro-Substituted Porphyrazine and Two Axial Acido Ligands: Design Using DFT","authors":"D. V. Chachkov, O. V. Mikhailov","doi":"10.1134/S0012501625600895","DOIUrl":"10.1134/S0012501625600895","url":null,"abstract":"Using three independent variants of the density functional theory (DFT) with the B3PW91, M06, and OPBE functionals and the TZVP basis set, the molecular structures of heteroligand (6666) macrotetracyclic chelates of 3d metals of the [M(OFP)(F)2] type (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) with a doubly deprotonated form of the tetradentate macrocyclic ligand, octafluoroporphyrazine (OFP2–), and two axially oriented fluoro ligands were calculated. Selected bond lengths and bond and nonbonded angles in the resulting metal complexes are presented. According to data from all the above-mentioned DFT methods, seven of these eight complexes have a planar MN4 chelate core and a planar macrocycle structure. Moreover, all five-membered and six-membered rings in each of these seven metal chelates are identical to each other (both in the sum of their bond angles and in their range). An NBO analysis of the coordination compounds under consideration, was performed, images of their highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals, as well as the values of the effective charges on individual atoms, are presented. The standard enthalpy, entropy, and Gibbs free energy of formation of these compounds were calculated. It was found that the values of the standard enthalpy and standard Gibbs energy for both the H2OFP ligand itself and the metal complexes it forms are negative, which indicates their high thermodynamic stability. There is good agreement, both qualitative and quantitative, between analogous parameters calculated by various DFT methods.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 6","pages":"203 - 213"},"PeriodicalIF":1.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579293","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}

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Carbon Materials for Electrochemical Energy Storage Devices: Studies of Structure by X-ray Diffraction 电化学储能装置用碳材料：x射线衍射结构研究

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-04-01 DOI: 10.1134/S0012501626600014

E. V. Kuzmina, E. R. Gaifullina, N. V. Shakirova, A. R. Yusupova, B. S. Akhmetshin, V. S. Kolosnitsyn

{"title":"Carbon Materials for Electrochemical Energy Storage Devices: Studies of Structure by X-ray Diffraction","authors":"E. V. Kuzmina, E. R. Gaifullina, N. V. Shakirova, A. R. Yusupova, B. S. Akhmetshin, V. S. Kolosnitsyn","doi":"10.1134/S0012501626600014","DOIUrl":"10.1134/S0012501626600014","url":null,"abstract":"This paper focuses on discussing X-ray diffraction patterns of carbon materials that are promising for use as components of electrodes in electrochemical energy storage devices such as supercapacitors, lithium-ion and post-lithium-ion batteries: graphites, graphenes, carbon nanofibers, nanotubes, and carbon blacks. Based on the X-ray diffraction patterns, the following characteristics of carbons were calculated: interplanar distance, crystallite sizes, the number of aromatic layers and carbon atoms in crystallites, the content of the amorphous phase, and the crystallographic density. In the studied graphites, the content of the amorphous phase varies in the range 0.5–10%, and the interplanar distance is 3.35 Å. The content of the amorphous phase in carbon nanofibers is 10–15%, and the interplanar distance is 3.40 Å. For the carbon nanotubes studied, the interplanar distance is 3.45–3.48 Å, and the content of the amorphous phase is 40–60%. The interplanar distance in carbon blacks varies in the range of 3.5–3.7 Å, and the content of the amorphous phase reaches 70%. The structure of all the studied carbon materials contains highly crystalline and low crystalline phases, as well as an amorphous phase. In the X-ray diffraction patterns of nanofibers, nanotubes, and carbon blacks, a shift and broadening of the (002) reflections is observed compared to graphite. This shift indicates an increase in the defectiveness of the crystal lattice. The calculated crystallographic density of the studied samples of allotropic forms of carbon is 2.28 g/cm3 for graphites, 2.22 g/cm3 for carbon nanofibers, 2.19–2.20 g/cm3 for carbon nanotubes, and 1.96–2.20 g/cm3 for carbon black. Thus, it can be concluded that the smallest amount of amorphous phase is observed in graphites and the largest, in carbon blacks. Graphites have the smallest interplanar distance and carbon blacks, the largest one.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 6","pages":"151 - 158"},"PeriodicalIF":1.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579296","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}

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Investigation on the Simultaneous Deposition Condition of Pd and Ag in Electroless Plating 化学镀中钯和银同时沉积条件的研究

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-02-24 DOI: 10.1134/S0012501625600342

Cholman Pak, Songmin Kim, Iljin Pak, Yongjin Cha, Munsik Kang

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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, Senthilkumar Pachamuthu, Ratchagaraja Dhairiyasamy","doi":"10.1134/S0012501625600494","DOIUrl":"10.1134/S0012501625600494","url":null,"abstract":"Mitigating CO2 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 CO2 measurements using a 90% approach-to-steady criterion; regeneration energy was calculated from batch desorption duties normalized per mole of CO2 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 strategies.","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}

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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, E. V. Petrova, A. S. Krupin, A. F. Dresvyannikov, Yu. G. Galyametdinov","doi":"10.1134/S0012501625600597","DOIUrl":"10.1134/S0012501625600597","url":null,"abstract":"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– 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 Al2O3–ZrO2, 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 Al2O3–ZrO2 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 4F3/2→4IJ (J = 11/2, 13/2) transitions of the Nd3+ ion. In the case of a sample modified with dysprosium, luminescence similar to that of the base aluminozirconium oxide system is observed.","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}

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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, Oumaima Oulhaj, Hicham Essassaoui, Younes Aassem, Mohamed Berkani","doi":"10.1134/S0012501625600317","DOIUrl":"10.1134/S0012501625600317","url":null,"abstract":"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.","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, C. James, B. S. Arun Sasi, A. R. Twinkle, R. Reshma","doi":"10.1134/S0012501625600640","DOIUrl":"10.1134/S0012501625600640","url":null,"abstract":"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 Staphylococcus aureus and Pseudomonas aeruginosa. 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 therapeutics.","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}

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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

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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

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