Russian Journal of Inorganic Chemistry最新文献

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Solubility in the MgSO4–NaCl–H2O System and Its Polythermal Diagram MgSO4-NaCl-H2O 系统中的溶解度及其多热图
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-08-13 DOI: 10.1134/s0036023624600473
U. D. Rakhmatzhanov, R. Ch. Yorbobaev, Kh. Ch. Mirzakulov
{"title":"Solubility in the MgSO4–NaCl–H2O System and Its Polythermal Diagram","authors":"U. D. Rakhmatzhanov, R. Ch. Yorbobaev, Kh. Ch. Mirzakulov","doi":"10.1134/s0036023624600473","DOIUrl":"https://doi.org/10.1134/s0036023624600473","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The MgSO<sub>4</sub>–NaCl–H<sub>2</sub>O system was studied in the temperature range from –25 to 42°С by the visual polythermal method of solubility. A polythermal diagram of the solubility of this system was constructed on the basis of the solubility polytherms of binary systems and internal sections. On the phase diagram of the MgSO<sub>4</sub>–NaCl–H<sub>2</sub>O system the crystallization fields of ice, MgSO<sub>4</sub>∙H<sub>2</sub>O, MgSO<sub>4</sub>∙6H<sub>2</sub>O, MgSO<sub>4</sub>∙7H<sub>2</sub>O, MgSO<sub>4</sub>∙12H<sub>2</sub>O, NaCl∙H<sub>2</sub>O, and compound of the composition MgCl<sub>2</sub> were delimited. The study results show that the MgSO<sub>4</sub>–NaCl–H<sub>2</sub>O system belongs to the complex eutonic type.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142201247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
DFT Study of Structural, Elastic, Electronic, and Thermodynamic Properties of Compounds Cs2TiCl6 and Cs2TiBr6 化合物 Cs2TiCl6 和 Cs2TiBr6 的结构、弹性、电子和热力学性质的 DFT 研究
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-08-13 DOI: 10.1134/s0036023624601223
R. Ksouri, R. Maizi, A.-G. Boudjahem, N. Cheghib, I. Djaghout, M. Derdare
{"title":"DFT Study of Structural, Elastic, Electronic, and Thermodynamic Properties of Compounds Cs2TiCl6 and Cs2TiBr6","authors":"R. Ksouri, R. Maizi, A.-G. Boudjahem, N. Cheghib, I. Djaghout, M. Derdare","doi":"10.1134/s0036023624601223","DOIUrl":"https://doi.org/10.1134/s0036023624601223","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>We investigate the electronic, structural, elastic, and thermodynamic properties of Cs<sub>2</sub>TiX<sub>6</sub> (X = Cl and Br) using DFT calculations. The generalized gradient approximation in the Perdew–Burke–Ernzerhof (PBE) form is used in this work to investigate the properties of the above compounds. The calculated lattice parameters of these compounds are in good agreement with the experimental data. The elastic constants obtained confirm the mechanical stability of Cs<sub>2</sub>TiX<sub>6</sub> compounds. The calculated Pugh’s and Poisson’s ratios revealed that the Cs<sub>2</sub>TiCl<sub>6</sub> and Cs<sub>2</sub>TiBr<sub>6</sub> compounds are brittle materials. The band gaps of Cs<sub>2</sub>TiCl<sub>6</sub> and Cs<sub>2</sub>TiBr<sub>6</sub> compounds are, respectively, 2.27 and 1.45 eV. The thermodynamic properties of these compounds have also been investigated, and the thermodynamic parameters such as heat capacity (<i>C</i><sub><i>V</i></sub>) and the thermal expansion (α) were calculated. The obtained values of <i>C</i><sub><i>V</i></sub> were found to be 125 and 224 J mol<sup>–1</sup> K<sup>–1</sup> for Cs<sub>2</sub>TiCl<sub>6</sub> and Cs<sub>2</sub>TiBr<sub>6</sub>, respectively. Debye temperatures for the studied compounds were also computed and discussed.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142201246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Effectiveness of B12N12 Nanocage as a Stabilizer and Delivery Carrier for Thymol and Carvacrol Essential Oils and their Influence on Escherichia coli and Staphylococcus aureus Bacteria: A Comprehensive Analysis using DFT, QTAIM, Multiwfn, and Molecular Docking B12N12 纳米笼作为百里酚和香芹酚精油的稳定剂和输送载体的有效性及其对大肠杆菌和金黄色葡萄球菌的影响:利用 DFT、QTAIM、Multiwfn 和分子对接进行综合分析
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-08-13 DOI: 10.1134/s0036023624601235
A. Mahal, A. M. Almaamuri, S. S. Noori, S. Chandra, A. Elawady, A. J. Obaidullah, M. H. Shuhata Alubiady, S. H. Zain Al-Abdeen, R. Zainul
{"title":"Effectiveness of B12N12 Nanocage as a Stabilizer and Delivery Carrier for Thymol and Carvacrol Essential Oils and their Influence on Escherichia coli and Staphylococcus aureus Bacteria: A Comprehensive Analysis using DFT, QTAIM, Multiwfn, and Molecular Docking","authors":"A. Mahal, A. M. Almaamuri, S. S. Noori, S. Chandra, A. Elawady, A. J. Obaidullah, M. H. Shuhata Alubiady, S. H. Zain Al-Abdeen, R. Zainul","doi":"10.1134/s0036023624601235","DOIUrl":"https://doi.org/10.1134/s0036023624601235","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Bacteria have developed a tolerance due to the overuse of antibiotics. Even though thyme essential oils have antibacterial properties, their utilization is restricted because of their instability. To overcome these limitations, one strategy is to interact the oils with other molecules. This research delved into the effective role of B<sub>12</sub>N<sub>12</sub> in attaching thymol and carvacrol oils as a nanocarrier in drug delivery using density functional calculations (DFT) in both gas and solvent phases. Thymol and carvacrol oils have been found to interact with B<sub>12</sub>N<sub>12</sub> through oxygen atoms, resulting in adsorption energies (<i>E</i><sub>ad</sub>) of –12.49 and –12.39 kcal/mol on the nanocage, respectively. The adsorption and solvation energy values, along with notable alterations in the polarity of the complexes, indicated the potential of the B<sub>12</sub>N<sub>12</sub> nanocage as an effective delivery carrier for the oils. The analysis of the quantum theory of atoms in molecules (QTAIM), the electron localization function (ELF), localized orbital locator (LOL), and density of states (DOS) showed that the nature of the interaction between the oils and the nanocage is non-covalent, which is beneficial for the release of the oils in drug delivery. The quantum molecular descriptors (QMDs) and the vibrational frequency calculations indicated that the complexes are stable. Moreover, Mulliken population analysis (MPA), molecular electrostatic potential (MEP), UV-Vis spectra, and thermodynamic parameters for the molecules were calculated. In silico molecular docking, 4WUB and 3VSL receptors were used to investigate thymol, carvacrol, thymol/B<sub>12</sub>N<sub>12</sub>, and carvacrol/B<sub>12</sub>N<sub>12</sub> compounds inhibitor properties. The molecular docking analysis showed that the thymol/B<sub>12</sub>N<sub>12</sub> and carvacrol/B<sub>12</sub>N<sub>12</sub> compounds have the free negative binding energy values and low Ki (inhibition constant) values. This suggests that these compounds are more suitable for interacting with the 4WUB and 3VSL receptor targets compared to the Thymol and Carvacrol oils.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142201243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 Novel Multichromic Cd(II) Coordination Polymer Based on a Viologen Ligand Exhibiting Multichroism, Aniline Detection and Luminescence Properties 一种基于病毒配体的新型多色镉(II)配位聚合物,具有多色性、苯胺检测和发光特性
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-08-13 DOI: 10.1134/s0036023624601119
Ran Tao, Xiuyan Wang, Xin Wang, Zirui Huang, Shanshan Jin, Hongqiang Wang
{"title":"A Novel Multichromic Cd(II) Coordination Polymer Based on a Viologen Ligand Exhibiting Multichroism, Aniline Detection and Luminescence Properties","authors":"Ran Tao, Xiuyan Wang, Xin Wang, Zirui Huang, Shanshan Jin, Hongqiang Wang","doi":"10.1134/s0036023624601119","DOIUrl":"https://doi.org/10.1134/s0036023624601119","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>As a powerful strategy to precisely fabricate multifunctional materials with unique optoelectronic properties, donor-acceptor (D–A) alignment, which integrates D–A pairs into the modular and versatile crystalline cation metal–organic frameworks (CMOFs) and cation coordination polymers (CCPs) is applied at the molecular level. In this paper, a photo- and thermochromic CCP, named [Cd (PTA)<sub>0.5</sub>(bcbpy)<sub>0.5</sub>Br] (<b>1</b>), was successfully produced by the self-assembly of a photo- and thermoactive 1,1'-bis((3-carboxylatobenzyl)-4,4'-bipyridinium)-dibromo ligand (H<sub>2</sub>bcbpy·2Br) with cadmium chloride and terephthalic acid (PTA). This complex is characterized by single-crystal X-ray diffraction, powder X-ray diffraction and it exhibits high sensitivity to both heat and different illuminant. The exceptional difunctional characteristics of electron-transfer (ET) thermochromism and photochromism in <b>1</b> are mostly influenced by the photosensitivity and thermal sensitivity of H<sub>2</sub>bcbpy·2Br. Otherwise, during the coloration-decoloration phase, there is a photoluminescence “on/off switch” which would direct the synthesis of new crystals.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142201245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Structures and Properties of Polymeric Iodobismuthates Cat{[BiI_4]} with Pyridinium-Derived Cations 含吡啶鎓衍生阳离子的聚合碘铋酸盐 Cat{[BiI_4]} 的结构和性质
IF 1.8 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-08-09 DOI: 10.1134/S0036023624600254
I. A. Shentseva, A. Usoltsev, N. Korobeynikov, I. Korolkov, M. N. Sokolov, S. Adonin
{"title":"Structures and Properties of Polymeric Iodobismuthates Cat{[BiI_4]} with Pyridinium-Derived Cations","authors":"I. A. Shentseva, A. Usoltsev, N. Korobeynikov, I. Korolkov, M. N. Sokolov, S. Adonin","doi":"10.1134/S0036023624600254","DOIUrl":"https://doi.org/10.1134/S0036023624600254","url":null,"abstract":"","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141923014","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Iodide Cd(II) Complexes with 2-Halogen-substituted Pyridines: Structures and Features of Halogen Bond in Solid 碘化镉(II)与 2-卤素取代吡啶的配合物:固态卤素键的结构和特征
IF 1.8 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-08-09 DOI: 10.1134/s0036023624601260
S. Adonin, A. S. Novikov
{"title":"Iodide Cd(II) Complexes with 2-Halogen-substituted Pyridines: Structures and Features of Halogen Bond in Solid","authors":"S. Adonin, A. S. Novikov","doi":"10.1134/s0036023624601260","DOIUrl":"https://doi.org/10.1134/s0036023624601260","url":null,"abstract":"","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141923697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Thermal Stability of (ZnS)(Ag_2S)_x Heteronanostructures of Zinc and Silver Sulfides 锌和银硫化物 (ZnS)(Ag_2S)_x 异构体的热稳定性
IF 1.8 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-08-09 DOI: 10.1134/S0036023624600096
S. Sadovnikov, S. V. Sergeeva, A. I. Gusev
{"title":"Thermal Stability of (ZnS)(Ag_2S)_x Heteronanostructures of Zinc and Silver Sulfides","authors":"S. Sadovnikov, S. V. Sergeeva, A. I. Gusev","doi":"10.1134/S0036023624600096","DOIUrl":"https://doi.org/10.1134/S0036023624600096","url":null,"abstract":"","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141924175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Polymeric Lanthanide 2-Iodoterephthalates: Synthesis and Structure 聚合镧系元素 2-碘对苯二甲酸盐:合成与结构
IF 1.8 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-08-09 DOI: 10.1134/s0036023624600060
M. A. Bondarenko, A. S. Zaguzin, P. A. Abramov, V. Fedin, D. A. Zherebtsov, S. Adonin
{"title":"Polymeric Lanthanide 2-Iodoterephthalates: Synthesis and Structure","authors":"M. A. Bondarenko, A. S. Zaguzin, P. A. Abramov, V. Fedin, D. A. Zherebtsov, S. Adonin","doi":"10.1134/s0036023624600060","DOIUrl":"https://doi.org/10.1134/s0036023624600060","url":null,"abstract":"","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141925367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 of New Boron-Containing Ligands Based on the Nucleophilic Addition of 1,10-Phenanthroline-5-Amine to Nitrile Derivatives of [2-B_10H_9NCR]^– (R = Me, Et, ^nPr) 基于 1,10-菲罗啉-5-胺与 [2-B_10H_9NCR]^- (R = Me、Et、^nPr)腈衍生物的亲核加成合成新的含硼配体
IF 1.8 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-08-09 DOI: 10.1134/S0036023624600758
A. V. Nelyubin, N. A. Selivanov, A. Bykov, A. S. Kubasov, I. Klyukin, A. P. Zhdanov, K. Zhizhin, N. Kuznetsov
{"title":"Synthesis of New Boron-Containing Ligands Based on the Nucleophilic Addition of 1,10-Phenanthroline-5-Amine to Nitrile Derivatives of [2-B_10H_9NCR]^– (R = Me, Et, ^nPr)","authors":"A. V. Nelyubin, N. A. Selivanov, A. Bykov, A. S. Kubasov, I. Klyukin, A. P. Zhdanov, K. Zhizhin, N. Kuznetsov","doi":"10.1134/S0036023624600758","DOIUrl":"https://doi.org/10.1134/S0036023624600758","url":null,"abstract":"","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141921447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 Properties of Magnetodielectric Coatings Based on Photoresist and Nanosized Powder Mg(Fe0.7Ga0.3)2Ox 基于光刻胶和纳米级粉末 Mg(Fe0.7Ga0.3)2Ox 的磁电涂层的合成及其特性
IF 1.8 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-08-09 DOI: 10.1134/s0036023623602453
A. I. Serokurova, S. Sharko, N. Novitskiĭ, M. N. Smirnova, G. Nikiforova, E. S. Romanova, V. Ketsko, A. Stognij
{"title":"Synthesis and Properties of Magnetodielectric Coatings Based on Photoresist and Nanosized Powder Mg(Fe0.7Ga0.3)2Ox","authors":"A. I. Serokurova, S. Sharko, N. Novitskiĭ, M. N. Smirnova, G. Nikiforova, E. S. Romanova, V. Ketsko, A. Stognij","doi":"10.1134/s0036023623602453","DOIUrl":"https://doi.org/10.1134/s0036023623602453","url":null,"abstract":"","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922607","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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