Russian Journal of Inorganic Chemistry最新文献

{"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 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 (<i>C</i>_<i>V</i>) and the thermal expansion (α) were calculated. The obtained values of <i>C</i>_<i>V</i> 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.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"6 1","pages":""},"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}

{"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 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.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"4 1","pages":""},"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}

{"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 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 (<i>E</i>_ad) 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.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"30 1","pages":""},"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}

{"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)_0.5(bcbpy)_0.5Br] (<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 (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 <b>1</b> 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.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"27 1","pages":""},"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}

{"title":"Synthesis, Structure, and Magnetic Properties of Mn-Substituted Magnetite for Magnetorheological Materials","authors":"Yu. S. Haiduk, E. V. Korobko, L. V. Radkevich, R. P. Golodok, A. E. Usenka, V. V. Pankov","doi":"10.1134/s0036023624601065","DOIUrl":"https://doi.org/10.1134/s0036023624601065","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Iron(II) manganese(II) ferrite Mn_0.3Fe_2.7O₄ was synthesized by co-precipitation (with various options for the subsequent heat and mechanical treatment of the precipitate). The material was studied by powder X-ray diffraction, infrared spectroscopy, scanning electron microscopy, and magnetometry. The powder that was annealed under argon at 740°С (8.0 h) and subjected to high-energy milling (1.0 h) at the final stage of the synthesis is a promising functional filler for magnetorheological materials, owing to high shear stress (3500 Pa at 625 mT) of an oil suspension based on this powder and high oil absorption capacity, which ensures sedimentation stability of the suspension.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"30 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931535","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}

{"title":"Study of Co-crystallization of Neodymium and Strontium Sulfates in the Absence of Potassium Ions","authors":"N. N. Bushuev, G. K. Tatosyan","doi":"10.1134/s0036023624601168","DOIUrl":"https://doi.org/10.1134/s0036023624601168","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Co-crystallization of neodymium and strontium sulfates was studied using powder X-ray diffraction, energy dispersive X-ray spectroscopy, and microscopy. High absorption activity of crystalline matrices, trigonal SrSO₄∙0.5H₂O and dehydrated monoclinic SrSO₄, towards the isomorphic heterovalent inclusion of Nd³⁺ ions to give solid solutions stable in the absence of water was established for the first time. The unit cell parameters and the structural similarity of the solid solutions were determined. In a moist environment, solid solutions degrade within 6–10 h to give stable poorly soluble single compounds Nd₂(SO₄)₃∙8H₂O and orthorhombic SrSO₄.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"22 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931496","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}

{"title":"Influence of the Composition of the MF–HCl (M = Li+, Na+, $${text{NH}}_{4}^{ + }$$ ) Etching System on the Gas-Sensing Properties of Ti3C2Tx/TiOx Nanocomposites","authors":"E. P. Simonenko, A. S. Mokrushin, I. A. Nagornov, V. M. Sapronova, Yu. M. Gorban, Ph. Yu. Gorobtsov, T. L. Simonenko, N. P. Simonenko, N. T. Kuznetsov","doi":"10.1134/s0036023624600837","DOIUrl":"https://doi.org/10.1134/s0036023624600837","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A study was made of the effect of the nature of the MF–HCl (M = Li⁺, Na⁺, <span>({text{NH}}_{4}^{ + })</span>) etching systems on the synthesis of Ti₃C₂T_<i>x</i> MXenes based on the Ti₃AlC₂ MAX phase, microstructure, phase purity, interlayer distance, composition of functional surface groups, thermal behavior, and work function of the resulting products. The gas-sensing properties of Ti₃C₂T_<i>x</i> receptor layers deposited by microplotter printing were tested to a wide range of gaseous analytes (H₂, CO, NH₃, NO₂, O₂, benzene, acetone, methane, and ethanol) at room temperature. An increased sensitivity to ammonia was detected for MXenes produced by exposure to hydrochloric acid solutions of sodium and ammonium fluorides, and an elevated sensitivity to carbon monoxide was determined for a sample synthesized using the LiF–HCl system. High responses (~20–30% per 100 ppm NO₂) were measured for all three receptor materials; however, sensor recovery processes were much more difficult. To improve the sensory characteristics, the sensitive Ti₃C₂T_<i>x</i> layers were subjected to relatively low temperature heat-treatment in an air atmosphere to form Ti₃C₂T_<i>x</i>/TiO_<i>x</i> nanocomposites. It was detected that partially oxidized MXenes exhibit a high selective response to oxygen at very low operating temperatures (125–175°C), which is especially typical of the material produced using the HCl–NaF system.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"193 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863659","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}

{"title":"Features of the Structure and Thermal Properties of Borate Tungstates LnBWO6 (Ln = La; La0.999Nd0.001 and La0.99Gd0.01) Synthesized by the Sol–Gel Method","authors":"V. A. Krut’ko, M. G. Komova, R. D. Svetogorov, A. V. Khoroshilov, N. N. Efimov, E. A. Ugolkova","doi":"10.1134/s0036023624600394","DOIUrl":"https://doi.org/10.1134/s0036023624600394","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Borate tungstates LnBWO₆ (Ln = La; La_0.999Nd_0.001 and La_0.99Gd_0.01) are synthesized by the Pechini method followed by annealing of the intermediates and examined by X-ray diffraction (XRD) and differential scanning calorimetry (DSC). The crystallographic parameters of the synthesized LnBWO₆ are refined by powder X-ray diffraction in two crystal systems: monoclinic (space group <i>P</i>2₁) and orthorhombic (space group <i>P</i>222). Reversible first-order phase transitions in the synthesized LnBWO₆ are detected by the DSC method, and the temperatures and enthalpies of phase transformations are determined. The doping of LnBWO₆ with Nd³⁺ and Gd³⁺ ions is shown to decrease the temperature of the LT (low-temperature) → HT (high-temperature) phase transition of LaBWO₆. Two independent positions of Gd in the La_0.99Gd_0.01BWO₆ structure are determined from the experimental electron paramagnetic resonance (EPR) data.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"74 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863661","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}

{"title":"In situ Synthesis of Nano-CeO2 Composite with Chitosan","authors":"L. A. Zemskova, V. E. Silant’ev, D. Kh. Shlyk","doi":"10.1134/s0036023624600515","DOIUrl":"https://doi.org/10.1134/s0036023624600515","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Nanosized cerium oxide (CeO₂) particles were prepared by co-precipitation using chitosan as a template, cerium(III) nitrate and cerium(IV) sulfate as starting substances, and aqueous ammonia as a precipitating agent. According to powder X-ray diffraction data, cerianite with face-centered cubic phase is formed in the reaction systems. The size of the coherent scattering regions is not more than ⁓3 nm. Fourier transform IR spectroscopy data indicate to interaction of polymer molecules with the inorganic component. The shift of N–H absorption bands for composites containing Ce(III) and Ce(IV) compared to those of chitosan indicates that amino groups interact with CeO₂ particles loaded in the polymer. The use of chitosan as a matrix for the synthesis of CeO₂ nanoparticles showed that this approach is more economical and facile to produce nanomaterials for various applications.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"41 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863700","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}

{"title":"Synthesis of La2Ti2O7 Nanoscale Powder and Ceramics Based on It by Sol–Gel Synthesis and Spark Plasma Sintering","authors":"O. O. Shichalin, E. K. Papynov, A. A. Belov, K. A. Pervakov, S. S. Gribanova, S. M. Pisarev, A. N. Fedorets, A. V. Pogodaev, A. O. Lembikov, Ya. G. Zernov, P. A. Marmaza, O. V. Kapustina, E. A. Gridasova, I. Yu. Buravlev","doi":"10.1134/s0036023624600424","DOIUrl":"https://doi.org/10.1134/s0036023624600424","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The use of ceramics as matrices for immobilization of radionuclides for the purpose of their safe long-term disposal or useful application is studied with an emphasis placed on phase stability, structural integrity, hydrolytic stability, etc. This work implements a combined approach based on the sol–gel citrate synthesis of nanosized La₂Ti₂O₇ powder and its subsequent spark plasma sintering to produce dense ceramics. The phase composition and structure of the nanosized La₂Ti₂O₇ powder and the ceramic samples obtained in the temperature range of 900–1300°C were studied by powder X-ray diffraction and SEM. It was shown that the conditions of synthesis of the powder ensure the formation of nanosized crystalline La₂Ti₂O₇ grains, consolidation of which under spark plasma heating is accompanied by a change in the phase composition of La₂Ti₂O₇ from a single-phase monoclinic structure to orthorhombic structure with a LaTiO₃ impurity at temperatures above 1200°C. It was found that a change in the ceramic structure is accompanied by the formation of non-porous and defect-free monolithic samples. This type of change was shown to lead to an increase in the relative density (81.3–95.7%) and compressive strength (78–566 MPa) of the ceramics. However, the hydrolytic stability decreases, as indicated by increasing La³⁺ leaching rate from 10^–7 to 10^–5 g/(cm² day). The obtained results are useful for the systematic study of materials suitable for immobilization of radioactive waste in ceramics.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"11 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863708","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}