Pub Date : 2024-08-13DOI: 10.1134/s0036023624600473
U. D. Rakhmatzhanov, R. Ch. Yorbobaev, Kh. Ch. Mirzakulov
Abstract
The MgSO4–NaCl–H2O 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 MgSO4–NaCl–H2O system the crystallization fields of ice, MgSO4∙H2O, MgSO4∙6H2O, MgSO4∙7H2O, MgSO4∙12H2O, NaCl∙H2O, and compound of the composition MgCl2 were delimited. The study results show that the MgSO4–NaCl–H2O system belongs to the complex eutonic type.
{"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}
Pub Date : 2024-08-13DOI: 10.1134/s0036023624601223
R. Ksouri, R. Maizi, A.-G. Boudjahem, N. Cheghib, I. Djaghout, M. Derdare
Abstract
We investigate the electronic, structural, elastic, and thermodynamic properties of Cs2TiX6 (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 Cs2TiX6 compounds. The calculated Pugh’s and Poisson’s ratios revealed that the Cs2TiCl6 and Cs2TiBr6 compounds are brittle materials. The band gaps of Cs2TiCl6 and Cs2TiBr6 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 (CV) and the thermal expansion (α) were calculated. The obtained values of CV were found to be 125 and 224 J mol–1 K–1 for Cs2TiCl6 and Cs2TiBr6, respectively. Debye temperatures for the studied compounds were also computed and discussed.
{"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}
Pub Date : 2024-08-13DOI: 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
Abstract
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 B12N12 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 B12N12 through oxygen atoms, resulting in adsorption energies (Ead) 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 B12N12 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/B12N12, and carvacrol/B12N12 compounds inhibitor properties. The molecular docking analysis showed that the thymol/B12N12 and carvacrol/B12N12 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.
{"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}
Pub Date : 2024-08-13DOI: 10.1134/s0036023624601119
Ran Tao, Xiuyan Wang, Xin Wang, Zirui Huang, Shanshan Jin, Hongqiang Wang
Abstract
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)0.5(bcbpy)0.5Br] (1), was successfully produced by the self-assembly of a photo- and thermoactive 1,1'-bis((3-carboxylatobenzyl)-4,4'-bipyridinium)-dibromo ligand (H2bcbpy·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 1 are mostly influenced by the photosensitivity and thermal sensitivity of H2bcbpy·2Br. Otherwise, during the coloration-decoloration phase, there is a photoluminescence “on/off switch” which would direct the synthesis of new crystals.
摘要 作为精确制备具有独特光电特性的多功能材料的有力策略，供体-受体（D-A）配位将 D-A 对整合到模块化的多功能结晶阳离子金属有机框架（CMOFs）和阳离子配位聚合物（CCPs）的分子水平上。在本文中，氯化镉和对苯二甲酸（PTA）通过光热活性 1,1'-双((3-羧基阿托苄基)-4,4'-联吡啶鎓)-二溴配体（H2bcbpy-2Br）的自组装，成功制备了一种光热变色 CCP，命名为[Cd (PTA)0.5(bcbpy)0.5Br]（1）。该复合物通过单晶 X 射线衍射和粉末 X 射线衍射进行表征，对热和不同光源均表现出高度敏感性。1 中电子转移（ET）热致变色和光致变色的特殊双功能特性主要受到 H2bcbpy-2Br 的光敏性和热敏性的影响。否则，在着色-脱色阶段，光致发光的 "开关 "将引导新晶体的合成。
{"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}
Pub Date : 2024-08-09DOI: 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}
Pub Date : 2024-08-09DOI: 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}
Pub Date : 2024-08-09DOI: 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}
Pub Date : 2024-08-09DOI: 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}
Pub Date : 2024-08-09DOI: 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}
Pub Date : 2024-08-09DOI: 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}
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