Russian Journal of Physical Chemistry A最新文献_第7页

Insights into β-Diketone: A Multi-Faceted Study from Crystal Structure to Molecular Docking and Antioxidant Potential 洞察β-二酮：从晶体结构到分子对接和抗氧化电位的多方面研究

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-08-03 DOI: 10.1134/S0036024425701250

Sabrina Bendia, Kamel Ouari, Souad Dekar, Moufida Merzougui, Wafa Benabid, Riadh Bourzami

{"title":"Insights into β-Diketone: A Multi-Faceted Study from Crystal Structure to Molecular Docking and Antioxidant Potential","authors":"Sabrina Bendia, Kamel Ouari, Souad Dekar, Moufida Merzougui, Wafa Benabid, Riadh Bourzami","doi":"10.1134/S0036024425701250","DOIUrl":"10.1134/S0036024425701250","url":null,"abstract":"A β-diketone (1,3-benzoylcamphor) compound, derived from (1R)-(+)-camphor and methyl-benzoate, was synthesized under mild conditions and characterized by spectroscopic and single-crystal X-ray diffraction technics. The main conformational difference between the molecules is in the orientation of the plane of the benzyl rings with respect to the camphor fragment. The molecule crystallizes in the orthorhombic P212121 space group with one molecule in the asymmetric unit. The β-diketone molecules are interconnected to one another by C–H···π and O–H···C bonding. The Hirshfeld surface analysis reveals that the primary contributors to crystal packing are H–H interactions (67.2%), followed by H–C (17.5%) and H–O (15.3%) interactions. Also, we investigated the structure, vibrational properties, and electronic transitions of the ligand through DFT and TD-DFT methods. The findings indicate a strong correlation between the geometric parameters and the simulated UV/Vis absorption spectrum with experimental results. The 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging assay was used to assessed the antioxidant activity of the β-diketone. The molecular docking modelling is used to examine the interactions between the β-diketone and the major proteases of the SARS-CoV-2 virus (PDB ID: 6LU7). When compared to the recommended medication, chloroquine, the β-diketone showed a greater estimated free binding energy. These findings have the potential to facilitate the development and testing as new therapies for SARS-CoV-2, thereby enhancing the ability to combat the virus more effectively.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1843 - 1858"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161504","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

Preparation and Characterization of Metallic Pd Nanoparticles Supported on ZnWO4 Nanorods for Enhanced Photocatalytic Degradation of Rhodamine B Under UV Light Irradiation ZnWO4纳米棒负载金属钯纳米颗粒在紫外光下光催化降解罗丹明B的制备与表征

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-08-03 DOI: 10.1134/S0036024425701298

Anukorn Phuruangrat, Yothin Chimupala, Budsabong Kuntalue, Titipun Thongtem, Somchai Thongtem

{"title":"Preparation and Characterization of Metallic Pd Nanoparticles Supported on ZnWO4 Nanorods for Enhanced Photocatalytic Degradation of Rhodamine B Under UV Light Irradiation","authors":"Anukorn Phuruangrat, Yothin Chimupala, Budsabong Kuntalue, Titipun Thongtem, Somchai Thongtem","doi":"10.1134/S0036024425701298","DOIUrl":"10.1134/S0036024425701298","url":null,"abstract":"The metallic Pd nanoparticles were supported on the surface of ZnWO4 nanorods to form heterojunction Pd/ZnWO4 nanocomposites by microwave-assisted method using ethylene glycol as reducing regent. The phase, morphologies, atomic vibration, surface area and oxidation state of element of pure ZnWO4 sample and heterojunction Pd/ZnWO4 nanocomposites were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, BET surface area analysis, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS), respectively. The analytic results confirmed the formation of heterojunction between the face centered cubic (FCC) metallic Pd nanoparticles supported on surface of monoclinic ZnWO4 nanorods. FTIR and Raman analysis of samples showed the stretching and bending of Zn–O–W, W–O, and Zn–O vibrations in ZnO6 and WO6 octahedron of ZnWO4 lattices. The surface area of ZnWO4 and heterojunction 5% Pd/ZnWO4 nanocomposites were 10.47 and 6.09 m2/g. The effect of weight of Pd loading on surface of one-dimensional ZnWO4 nanorods on photocatalytic degradation of rhodamine B under UV light irradiation has been studied and discussed in this research. It found that the heterojunction 5% Pd/ZnWO4 nanocomposites showed the highest photocatalytic activity of 98.54% RhB degradation within 180 min under UV light irradiation due to reduce the recombination of photogenerated electron–hole pairs by formation Schottky barrier at the metal–semiconductor interface.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1882 - 1893"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161664","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

Statistical Theory of the Dielectric Properties and Relaxation Processes of Electrolyte Solutions 电解质溶液介电特性和弛豫过程的统计理论

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-08-03 DOI: 10.1134/S0036024425701341

S. Odinaev, R. S. Makhmadbegov, D. M. Akdodov

{"title":"Statistical Theory of the Dielectric Properties and Relaxation Processes of Electrolyte Solutions","authors":"S. Odinaev, R. S. Makhmadbegov, D. M. Akdodov","doi":"10.1134/S0036024425701341","DOIUrl":"10.1134/S0036024425701341","url":null,"abstract":"Kinetic equations for unary and binary distribution function are used to obtain analytical expressions for dynamic coefficients of permittivity ε1(ν) and dielectric losses ε2(ν) of electrolyte solutions when the equilibrium structures of solutions are reduced in accordance with the law of diffusion or exponentially. Quantities ε1(ν) and ε2(ν) are calculated numerically as functions of temperature Т, density ρ, concentration С, and frequency ν for aqueous solutions of sodium chloride at a chosen potential ({{Phi }_{{ab}}}(|{kern 1pt} vec {r}{kern 1pt} |)) of intermolecular interaction and radial distribution function ({{g}_{{ab}}}(|{kern 1pt} vec {r}{kern 1pt} |)). The results from numerical calculations are in qualitative agreement with experimental data. Frequency dispersions of coefficients ε1(ν) and ε2(ν) are studied as functions of the mechanism for relaxing flow damping. It is shown that the ranges of frequency dispersions of ε1(ν) and ε2(ν) based on the mechanism of diffusion are broad ((sim {kern 1pt} {{10}^{5}};{text{Hz}})) and narrow (~102 Hz) for the exponential damping of the relaxing flow, which corresponds to results from using phenomenological relaxation theory.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1934 - 1942"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161196","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

The Dependence of the Iron State and Structure in Fe/MgAl2O4 Catalysts on the Procedure of Promotion with Lanthanum 镧促进过程对Fe/MgAl2O4催化剂中铁态和结构的影响

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-08-03 DOI: 10.1134/S0036024425701171

G. V. Pankina, A. N. Kharlanov, R. Yu. Novotortsev, P. A. Chernavskii

引用次数: 0

Effect of Parameters of Synthesis on the Electrochemical Properties of Ge–Co–In Nanostructures 合成参数对锗钴银纳米结构电化学性能的影响

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-08-03 DOI: 10.1134/S0036024425701262

I. M. Gavrilin, I. S. Marinkin, E. V. Kovtushenko, L. S. Volkova, T. L. Kulova, A. M. Skundin

引用次数: 0

Preparation of Mesoporous Molecular Sieve Supported CoOx Catalyst and Its Improvement on the Performance of Synthetic Gas to Aviation Kerosene 介孔分子筛负载型CoOx催化剂的制备及其对合成气制航空煤油性能的改善

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-08-03 DOI: 10.1134/S0036024425701195

Yanliang Zhai, Bicheng Tang, Ruihan Wu, Wanli Zhang, Lisha Chen, Huan Sun, Xianggang Lu, Gaolong Li, Jian Zhang, Jun Wang

{"title":"Preparation of Mesoporous Molecular Sieve Supported CoOx Catalyst and Its Improvement on the Performance of Synthetic Gas to Aviation Kerosene","authors":"Yanliang Zhai, Bicheng Tang, Ruihan Wu, Wanli Zhang, Lisha Chen, Huan Sun, Xianggang Lu, Gaolong Li, Jian Zhang, Jun Wang","doi":"10.1134/S0036024425701195","DOIUrl":"10.1134/S0036024425701195","url":null,"abstract":"Global demand for aviation kerosene has grown steadily over the past few decades. The preparation of aviation kerosene from syngas through Fischer–Tropsch synthesis is a promising alternative process for aviation kerosene production. Developing a new high-performance catalyst to achieve one-step high-selectivity preparation of aviation kerosene from syngas has been a cutting-edge scientific research issue that has attracted widespread attention in recent years. In this work, different series of Co/Al-SBA-15 catalysts were prepared by melt infiltration method and impregnation method using highly ordered mesoporous Al-SBA-15 molecular sieve as carriers, taking advantage of its high specific surface area and good diffusivity, and the cobalt species existing in the catalysts were characterized and studied. The Co/Al-SBA-15 catalyst prepared by melt infiltration method shows smaller CoOx nanoparticle size, more suitable acid properties and pore properties, and shows better catalytic performance in the preparation of aviation kerosene from synthetic gas.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1785 - 1793"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161491","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

Effect of the InGaN/GaN Superlattice Thickness on Structures and Luminescence Performances of GaN-Based Yellow LED Grown on Patterned Sapphire Substrate InGaN/GaN超晶格厚度对图案蓝宝石衬底生长GaN基黄色LED结构和发光性能的影响

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-07-06 DOI: 10.1134/S0036024425700955

Huanyou Wang, Guangqi Xie, Xingda Yang, Yingying Zhang

{"title":"Effect of the InGaN/GaN Superlattice Thickness on Structures and Luminescence Performances of GaN-Based Yellow LED Grown on Patterned Sapphire Substrate","authors":"Huanyou Wang, Guangqi Xie, Xingda Yang, Yingying Zhang","doi":"10.1134/S0036024425700955","DOIUrl":"10.1134/S0036024425700955","url":null,"abstract":"The InGaN/GaN multi-quantum well LEDs were grown on the patterned sapphire substrate by metal organic chemical vapor deposition. Two sets of InGaN/GaN superlattices with periods of 10 and 20 were inserted under the quantum well. SEM, HRXRD, and SIMS tests show that the increase of InGaN/GaN superlattice thickness more effectively releases the stress of the quantum well, and increases the density and size of V-shaped pits in the quantum well, as well as the indium phase segregation in the quantum well. It is found that the peak wavelength and half-height width increase with the increase of superlattice thickness, which is related to the strengthening of the “local state effect” in the wells. The luminous intensity of photoluminescence spectrum for two LED samples shows that the luminous intensity increases slightly with the increase of superlattice thickness, which is related to the density and size of V-shaped pits, as well as the transport path and injection intensity of holes. However, the optimal value of the superlattice thickness remains to be studied in the future.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1580 - 1584"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162378","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

Sol–Gel Synthesis of a Lead Zirconate Titanate Ceramic Precursor: Evolution of the Macroscopic Properties of the System 溶胶-凝胶法合成锆钛酸铅陶瓷前驱体：体系宏观性能的演变

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-07-06 DOI: 10.1134/S0036024425700876

N. D. Paramonova, E. A. Danilov, M. A. Vartanyan

引用次数: 0

Effect of Ceria and Magnesia Promoters on Ni/γAl2O3 for Dry Reforming of Methane and Its Regeneration 氧化锆和氧化镁促进剂对Ni/γAl2O3甲烷干重整及其再生的影响

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-07-06 DOI: 10.1134/S003602442570089X

Djamila Sellam, Kahina Ikkour, Lamine Aoudjit, Nora Yahi, Ouarda Benlounes

{"title":"Effect of Ceria and Magnesia Promoters on Ni/γAl2O3 for Dry Reforming of Methane and Its Regeneration","authors":"Djamila Sellam, Kahina Ikkour, Lamine Aoudjit, Nora Yahi, Ouarda Benlounes","doi":"10.1134/S003602442570089X","DOIUrl":"10.1134/S003602442570089X","url":null,"abstract":"The promotional effects of Mg and Ce on the catalytic properties and carbon formation of Ni-based catalysts supported onγ-Al2O3 (Ni/γ-Al2O3) were investigated in dry reforming of methane (DRM) reaction. The catalysts were prepared by conventional wet impregnation. The physicochemical properties of the catalysts were determined by XRD, BET, XRF, TPR and SEM techniques. The obtained results revealed that the introduction of CeO2 and/or MgO led to a significant increase in the production of carbon monoxide (up to 97%) and a substantial reduction in the amount of coke deposition (carbon balance = 97%) especially with 15Ni/Ce3–Mg3/γ-Al2O3 catalyst, which maintained its high activity and stability even after 18 h under stream. After regeneration of the co-promoted catalyst under H2, it is noted that the catalyst was so active, the catalytic activity and coke resistance were restored (96.5% of CO and 97% of carbon balance). These performances were attributed to synergetic effect of Mg and Ce and the strong interactions between Ni and the support.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1527 - 1535"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162791","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

Study on the Crystallization Thermodynamics of Ammonium Dihydrogen Phosphate in H2O–Ethylene Glycol Binary System 磷酸二氢铵-乙二醇二元体系结晶热力学研究

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-07-06 DOI: 10.1134/S0036024425700852

Lv Hao, Mai Wen-hao, Zheng Ya-yuan, Du Huai-ming, Xing Bo

{"title":"Study on the Crystallization Thermodynamics of Ammonium Dihydrogen Phosphate in H2O–Ethylene Glycol Binary System","authors":"Lv Hao, Mai Wen-hao, Zheng Ya-yuan, Du Huai-ming, Xing Bo","doi":"10.1134/S0036024425700852","DOIUrl":"10.1134/S0036024425700852","url":null,"abstract":"Ammonium dihydrogen phosphate (MAP) is a highly efficient compound fertilizer and industrial raw material, yet commercial industrial-grade MAP often contains a substantial amount of impurities and presents issues with particle size distribution and shape. These factors make it unsuitable for use as battery-grade MAP, necessitating the study of MAP’s crystallization in H2O–Ethylene Glycol (EG) binary systems to identify potential solutions. This paper explores the thermodynamic process of MAP crystallization in these systems. It reports the results of a comprehensive study on the effects of H2O–EG binary system proportions on MAP’s thermodynamics. This research employs a range of established models, including the Apelblat model, Van’t Hoff model, and Redlich–Kister model, to correlate the experimental data and determine the thermodynamic parameters associated with MAP’s crystallization process. Furthermore, the Mersmann equation and Barata equation are utilized to calculate the solid-liquid surface tension (γ) and the crystal surface entropy factor (f) of MAP in the systems. The thermodynamic experimental results of this paper provide a preliminary research foundation for the crystallization kinetics of MAP. The findings indicate that the dissolution of MAP is an endothermic and non-spontaneous process, primarily driven by enthalpy changes. The Apelblat model appears to offer a superior description of MAP’s solubility. The findings of this study are of significant importance to designers engaged in the industrial crystallization process of MAP. They provide valuable information for the optimization and improvement of the production process of MAP, thereby enhancing its quality and efficiency.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1487 - 1493"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162291","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