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Russian Journal of Physical Chemistry A最新文献

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Modeling MOFs with Open d-Shells Using Methods Based upon New Semiempirism Concept 基于半经验主义新概念的开d壳MOFs建模方法
IF 0.7 4区 化学
Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI: 10.1134/S0036024424703576
D. D. Raenko, I. V. Popov, A. L. Tchougréeff
{"title":"Modeling MOFs with Open d-Shells Using Methods Based upon New Semiempirism Concept","authors":"D. D. Raenko,&nbsp;I. V. Popov,&nbsp;A. L. Tchougréeff","doi":"10.1134/S0036024424703576","DOIUrl":"10.1134/S0036024424703576","url":null,"abstract":"<p>Use of standard computational modeling techniques on metal-organic frameworks (MOFs) that contain open-<i>d</i>-shell ions is known to be problematic, due to both practical (heavy computational cost) and fundamental (correlated, many-configurational character of open-<i>d</i>-shell states) limitations. To try and overcome these problems, we have embraced a new concept of semi-empiricism which bases the material’s wavefunction representation on the observable components—generalized chromophores—present in the system. Adequate choice of constituent chromophores and description of the interactions between them lead us to develop, in the form of JAKONTOS and <span>(Sigma {text{H}}Theta Omega )</span> programs, of efficient methods for computational modeling capable of reproducing the fine dependence of the transition metal ions’ <i>d</i>-shell spin-states on the spatial structure of the MOF to which they belong. Presented are both a sketch of the underlying theory facilitating this computation and its more formal description. The developed methods allow for a computer-aided screening of MOFs for sensor functionality, as confirmed by the provided computational results.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"528 - 540"},"PeriodicalIF":0.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1134/S0036024424703576.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830808","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational Analysis to Evaluate the Anticancer Potential of Natural Usnic Acid Derivatives for the Management of EGFR-Kinase-Associated Breast Cancer 计算分析评估天然Usnic酸衍生物对egfr激酶相关乳腺癌的抗癌潜力
IF 0.7 4区 化学
Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI: 10.1134/S0036024424703436
Miah Roney, Amit Dubey, Abdul Rashid Issahaku, Aisha Tufail, Anke Wilhelm, Mohd Fadhlizil Fasihi Mohd Aluwi
{"title":"Computational Analysis to Evaluate the Anticancer Potential of Natural Usnic Acid Derivatives for the Management of EGFR-Kinase-Associated Breast Cancer","authors":"Miah Roney,&nbsp;Amit Dubey,&nbsp;Abdul Rashid Issahaku,&nbsp;Aisha Tufail,&nbsp;Anke Wilhelm,&nbsp;Mohd Fadhlizil Fasihi Mohd Aluwi","doi":"10.1134/S0036024424703436","DOIUrl":"10.1134/S0036024424703436","url":null,"abstract":"<p>Breast cancer is the most common disease in the world, with about 2 million new cases reported in 2018. It also accounts for 6.6% of all cancer-related deaths worldwide and 11.6% of all diagnosed cases. The goal of this work is to identify potential therapeutics against the EGFR protein from the naturally occurring UA derivatives that may be used through several in-silico techniques to treat breast cancer. These chemicals showed activity against breast cancer using the PASS predictions, with a score of Pa &gt; 0.7 and Pi &lt; 0.005. The reference drug, gefitinib, has a binding energy of –7.9 kcal/mol, whereas these compounds displayed binding energies of –8.0 to –8.3 kcal/mol into the EGFR protein’s active site. To evaluate the stability and binding posture of lead complex during the docking experiment, 200 ns of molecular dynamic simulation analysis were performed and showed that Usimine B-EGFR complex showed more stability than the reference complex. Furthermore, the pharmacokinetics and DFT studies showed that Usimine B compound is safe, effective and strong drug qualities. Overall, Usimine B has shown strong binding affinity towards the EGFR protein of breast cancer, good pharmacokinetics and DFT properties. Further medication research and optimization against breast cancer treatment may result from the identification of Usimine B as a breast cancer agent that targets the EGFR protein.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"392 - 408"},"PeriodicalIF":0.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830922","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
Bulk Properties of a Water–Urea–Choline Chloride System 水-尿素-氯化胆碱体系的体积特性
IF 0.7 4区 化学
Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI: 10.1134/S0036024424703539
D. A. Kalinyuk, E. A. Selezneva, D. I. Yumakov, G. N. Kosova
{"title":"Bulk Properties of a Water–Urea–Choline Chloride System","authors":"D. A. Kalinyuk,&nbsp;E. A. Selezneva,&nbsp;D. I. Yumakov,&nbsp;G. N. Kosova","doi":"10.1134/S0036024424703539","DOIUrl":"10.1134/S0036024424703539","url":null,"abstract":"<p>The authors analyze currently available experimental data on the densities of solutions of two binary water–choline chloride and urea–choline chloride subsystems, and a ternary water–urea–choline chloride system. Parameters of the Pitzer–Simonson–Clegg volumetric model are determined using only one function <span>({{V}_{m}} = f{kern 1pt} left( {~T,~p,{{x}_{1}},{{x}_{2}}} right))</span>, which describes the experimental molar volumes of the solutions of the binary subsystems and ternary system in the 278.15 to 363.15 K range of temperatures and the 0.1 to 50 MPa range of pressures. Thermodynamic modeling reveals the dependence of the molar volume of a choline chloride melt on the parameters of state (<i>p</i>, <i>T</i>). The resulting model parameters describing binary interactions in the water–choline chloride and urea–choline chloride subsystems can be used to model the bulk properties of solvents with the deep eutectics of other component compositions.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"488 - 497"},"PeriodicalIF":0.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830864","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
Quantum Chemical Study of the Energies of Isomeric Maleimide and Itaconimide Derivatives 马来酰亚胺及其衍生物异构体能量的量子化学研究
IF 0.7 4区 化学
Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI: 10.1134/S0036024424703564
A. A. Panov
{"title":"Quantum Chemical Study of the Energies of Isomeric Maleimide and Itaconimide Derivatives","authors":"A. A. Panov","doi":"10.1134/S0036024424703564","DOIUrl":"10.1134/S0036024424703564","url":null,"abstract":"<p>For 38 pairs of the isomeric derivatives of maleimide and itaconimide, the Gibbs free energies were calculated using the density functional theory (DFT) and domain-based local pair natural orbital (DLPNO) methods. The effects of the solvent and of substituents in positions 1, 3, and 4 of the maleimide ring on the energy difference of the isomers were studied. Depending on the substituents and conditions, the equilibrium can shift toward the maleimide or itaconimide form. Further migration of the double bond and <i>cis-trans</i>-isomerism were also considered wherever possible.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"522 - 527"},"PeriodicalIF":0.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830809","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
Adsorption and Retention of Haloadamantanes on the Hypercarb Graphite-Like Adsorbent under HPLC Conditions 高碳石墨类吸附剂在高效液相色谱条件下对卤素金刚烷的吸附和保留
IF 0.7 4区 化学
Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI: 10.1134/S0036024424703643
S. N. Yashkin, E. V. Ryzhikhina, E. A. Yashkina, D. A. Svetlov
{"title":"Adsorption and Retention of Haloadamantanes on the Hypercarb Graphite-Like Adsorbent under HPLC Conditions","authors":"S. N. Yashkin,&nbsp;E. V. Ryzhikhina,&nbsp;E. A. Yashkina,&nbsp;D. A. Svetlov","doi":"10.1134/S0036024424703643","DOIUrl":"10.1134/S0036024424703643","url":null,"abstract":"<p>The thermodynamic characteristics of sorption (retention, heats, and entropy) of various chloro-, bromo-, and iodoadamantanes from a water–methanol eluent on a graphite-like material Hypercarb and octyl silica gel (SiO<sub>2</sub>–C8) were determined experimentally under HPLC conditions. Hypercarb is shown to have the highest structural selectivity in HPLC with respect to haloadamantane stereoisomers. It was found that the order of elution of isomeric chloro-, bromo-, and iodoadamantanes from a polar eluent onto Hypercarb in HPLC completely coincides with the tendencies in the retention of these compounds on columns with graphitized thermal carbon black in gas chromatography. The retention of haloadamantanes and haloarenes on Hypercarb is described by the adsorption mechanism of sorption, the main contribution to retention being from the dispersion interactions of sorbate molecules with the adsorbent surface. The dependence of the heats and entropy of sorption on the composition and structure of haloadamantanes is described by molecular polarizability and molecular areas of sorbates in the case of Hypercarb and by the lipophilicity of compounds in the case of sorption on SiO<sub>2</sub>–C8. It is concluded that the tendencies found in the sorption of haloadamantanes under HPLC conditions allow us to classify Hypercarb and SiO<sub>2</sub>–C8 as sorbents with 2D and 3D types of structural selectivity, respectively.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"594 - 603"},"PeriodicalIF":0.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830866","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
Magnetocaloric Effect of Amorphous Fe22.5Co22.5Ni22.5Cr22.5Zr10 Alloy 非晶态Fe22.5Co22.5Ni22.5Cr22.5Zr10合金的磁热效应
IF 0.7 4区 化学
Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI: 10.1134/S0036024424703710
Mahmoud A. Hamad, Hatem R. Alamri
{"title":"Magnetocaloric Effect of Amorphous Fe22.5Co22.5Ni22.5Cr22.5Zr10 Alloy","authors":"Mahmoud A. Hamad,&nbsp;Hatem R. Alamri","doi":"10.1134/S0036024424703710","DOIUrl":"10.1134/S0036024424703710","url":null,"abstract":"<p>A phenomenological model (PM) is employed to simulate magnetocaloric effect (MCE) of amorphous Fe<sub>22.5</sub>Co<sub>22.5</sub>Ni<sub>22.5</sub>Cr<sub>22.5</sub>Zr<sub>10</sub> (FCNCZ) alloy. MCE parameters are concluded via simulation at 9 T. The full-width at half-maximum, relative cooling power and refrigerant capacity are 209 K, 188.5 J/kg, and 138.7 J/kg, respectively, revealing the potential of applying the magnetic refrigeration over a remarkable temperature range, including cryogenic temperatures, which is practical in cooling devices.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"649 - 652"},"PeriodicalIF":0.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830924","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
Thermodynamic Properties of Multicomponent Oxide Systems Based on CeO2 According to Knudsen Effusion Mass Spectrometry Data 根据 Knudsen Effusion Mass Spectrometry 数据得出的基于 CeO2 的多组分氧化物体系的热力学性质
IF 0.7 4区 化学
Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI: 10.1134/S003602442470345X
S. M. Shugurov, S. I. Lopatin, O. A. Zhinkina
{"title":"Thermodynamic Properties of Multicomponent Oxide Systems Based on CeO2 According to Knudsen Effusion Mass Spectrometry Data","authors":"S. M. Shugurov,&nbsp;S. I. Lopatin,&nbsp;O. A. Zhinkina","doi":"10.1134/S003602442470345X","DOIUrl":"10.1134/S003602442470345X","url":null,"abstract":"<p>Experimental data on the thermodynamic properties of various oxide systems containing cerium dioxide, both in the gas and condensed phases, have been systematized. Some tendencies have been revealed that make it possible to predict the thermochemical characteristics of these systems.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"420 - 423"},"PeriodicalIF":0.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830919","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
Theoretical Investigation on the Insertion Reaction of Nitrenoid HNLiF with CH3X (X = F, Cl, Br) 类氮HNLiF与CH3X （X = F, Cl, Br）插入反应的理论研究
IF 0.7 4区 化学
Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI: 10.1134/S0036024424703588
Mengxin Guo, Shuo Wu, Bingfei Yan, Xinming Xu, Wenzuo Li
{"title":"Theoretical Investigation on the Insertion Reaction of Nitrenoid HNLiF with CH3X (X = F, Cl, Br)","authors":"Mengxin Guo,&nbsp;Shuo Wu,&nbsp;Bingfei Yan,&nbsp;Xinming Xu,&nbsp;Wenzuo Li","doi":"10.1134/S0036024424703588","DOIUrl":"10.1134/S0036024424703588","url":null,"abstract":"<p>A theoretical study was conducted on the insertion reaction of nitrenoid HNLiF with CH<sub>3</sub>X (X = F, Cl, Br) using DFT M06-2X and QCISD methods. The calculation results indicate that there is a precursor complex and a transition state connecting the reactants and products along the potential energy surface. The substituent effect and solvation effect on the reaction were considered. The elucidation of these insertion reaction mechanisms provides a new reaction mode for the synthesis of carbon-nitrogen bond.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"541 - 550"},"PeriodicalIF":0.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830747","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 of SrTiO3/PANI Composites and Photocatalytic Degradation of RhB SrTiO3/PANI复合材料的制备及光催化降解RhB
IF 0.7 4区 化学
Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI: 10.1134/S0036024424703692
Lili Li, Ke Jiang, Wen Xi, Jia Xin Li, Jing Shu
{"title":"Preparation of SrTiO3/PANI Composites and Photocatalytic Degradation of RhB","authors":"Lili Li,&nbsp;Ke Jiang,&nbsp;Wen Xi,&nbsp;Jia Xin Li,&nbsp;Jing Shu","doi":"10.1134/S0036024424703692","DOIUrl":"10.1134/S0036024424703692","url":null,"abstract":"<p>The synthesized SrTiO<sub>3</sub>/PANI composite materials through a simple in situ oxidation process. A series of analytical techniques, including XRD, FT-IR, SEM, TEM, XPS and so on, were employed to investigate the morphological and structural characteristics of the composite materials and their elemental composition. The results of the UV irradiation of RhB demonstrated that pure SrTiO<sub>3</sub> exhibited a degradation rate of 73.35% within 60 min. The SrTiO<sub>3</sub>/PANI (20%) composite exhibited a 98.18% degradation rate in 60 min, indicating the optimal conditions for photocatalytic degradation of RhB. The free radical scavenging experiment demonstrated that superoxide anion (<span>( cdot {kern 1pt} {text{O}}_{2}^{ - })</span>) is the dominant active species, the photocatalytic mechanism of Type-Z heterojunction was described in detail according to the band gap and free radical capture experiments of SrTiO<sub>3</sub> and PANI.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"634 - 645"},"PeriodicalIF":0.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830751","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
Rheology of Thixotropic Dispersions: Transient Phenomena upon a Rising Shear Rate 触变分散体的流变学：剪切速率上升时的瞬态现象
IF 0.7 4区 化学
Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI: 10.1134/S0036024424703552
V. N. Matveenko, E. A. Kirsanov
{"title":"Rheology of Thixotropic Dispersions: Transient Phenomena upon a Rising Shear Rate","authors":"V. N. Matveenko,&nbsp;E. A. Kirsanov","doi":"10.1134/S0036024424703552","DOIUrl":"10.1134/S0036024424703552","url":null,"abstract":"<p>A structural rheological model is used to study a thixotropic disperse system of silica in oil. The model includes a kinetic equation delineating the formation and destruction of particle aggregates and a rheological equation with a structural parameter (the number of aggregated particles within a unit volume). The equilibrium plastic flow corresponding to experimental flow curves is considered. The coefficients of the rheological equation are determined. The transition upon a stepwise rise in the shear rate from <span>({{dot {gamma }}_{1}})</span> to <span>({{dot {gamma }}_{2}})</span> is regarded as a transition from one equilibrium state of flow to another state through a certain non-equilibrium state of flow. The coefficient of deviating from equilibrium is introduced, and its temporal dependence <span>(xi (t))</span> is calculated using exponential functions. The limit value of <span>({{xi }_{0}})</span> is determined, and transition dependences <span>({{tau }^{{1/2}}}(t))</span> are approximated.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"513 - 521"},"PeriodicalIF":0.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830810","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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