Journal of Structural Chemistry最新文献_第5页

Crystal Structures of Metal-Organic Frameworks Based on Magnesium Cations and Isomeric Tetrafluorobenzenedicarboxylate Ligands 基于镁阳离子和异构四氟苯二甲酸配体的金属有机框架的晶体结构

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060106

A. M. Cheplakova, E. A. Eliseev, D. G. Samsonenko, V. P. Fedin

引用次数: 0

Influence of the Substitution of Iron by Aluminum and Titanium on the Structure and Properties of Barium Hexaferrite 铝和钛取代铁对六铁钡结构和性质的影响

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s002247662406009x

I. A. Solizoda, V. E. Zhivulin, S. A. Gudkova, S. V. Taskaev, N. S. Zabeivorota, L. A. Pesin, D. A. Vinnik

{"title":"Influence of the Substitution of Iron by Aluminum and Titanium on the Structure and Properties of Barium Hexaferrite","authors":"I. A. Solizoda, V. E. Zhivulin, S. A. Gudkova, S. V. Taskaev, N. S. Zabeivorota, L. A. Pesin, D. A. Vinnik","doi":"10.1134/s002247662406009x","DOIUrl":"https://doi.org/10.1134/s002247662406009x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>Ionic substitution is considered to be an effective approach to modify functional characteristics of hexagonal ferrites. To this aim, solid solutions with iso- and aliovalent substitution of iron by aluminum and titanium, respectively, are prepared by the solid-phase synthesis. The influence of the Al3+–Ti4+ substitution on the structure and properties of BaFe12–xAlxO19, BaFe12–yTiyO19 is studied. The prepared solid solutions are studied by scanning electron microscopy and X-ray microanalysis, powder XRD, vibration magnetometry, and differential scanning calorimetry. The crystal structure data confirm that the synthesized samples are characterized by the hexagonal phase, the P63/mmc space group. The samples are shown to consist of 1-10 µm flat hexagonal crystals. The influence of substitution on their magnetic properties is determined. The substitution of Fe3+ magnetic ions by Al3+ and Ti4+ ions decreased the Curie point of the solid solutions. Since magnetic characteristics can be tuned by introducing Al3+ and Ti4+, this effect can be used to control the optimization of magnetic characteristics in BaFe12–xAlxO19, BaFe12–yTiyO19 solutions to solve applied problems.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141566922","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}

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Raman Spectroscopic Study of Centered OHO Hydrogen Bonding in the Hydrogen Maleate Anion 马来酸氢阴离子中中心 OHO 氢键的拉曼光谱研究

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060118

M. A. Vershinin, K. A Vinogradova, E. A. Pritchina, B. A. Kolesov

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Copper(ii) Complexes Based on 2,2’-Bipyridine and 1,10-Phenanthroline as Potential Objects for Developing Antitumor Drugs 基于 2,2'-联吡啶和 1,10-菲罗啉的铜(ii)配合物作为开发抗肿瘤药物的潜在对象

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060088

Yu. A. Golubeva, E. V. Lider

引用次数: 0

Crystal Chemistry of Minerals with Spinel Modules and New Data on the Symmetry, Structure, and Cation Distribution Features in Tashelgite, CaMgFe2+Al9O16(OH) 具有尖晶石模块的矿物的晶体化学性质以及有关塔氏铁矿（CaMgFe2+Al9O16(OH)）的对称性、结构和阳离子分布特征的新数据

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060064

E. S. Zarubina, R. K. Rastsvetaeva, V. S. Rusakov, A. G. Nikolaev, F. G. Vagizov, A. I. Bakhtin, D. A. Varlamov, N. V. Chukanov, S. A. Ananyev, S. M. Aksenov

{"title":"Crystal Chemistry of Minerals with Spinel Modules and New Data on the Symmetry, Structure, and Cation Distribution Features in Tashelgite, CaMgFe2+Al9O16(OH)","authors":"E. S. Zarubina, R. K. Rastsvetaeva, V. S. Rusakov, A. G. Nikolaev, F. G. Vagizov, A. I. Bakhtin, D. A. Varlamov, N. V. Chukanov, S. A. Ananyev, S. M. Aksenov","doi":"10.1134/s0022476624060064","DOIUrl":"https://doi.org/10.1134/s0022476624060064","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>Rerefinement of the crystal structure of the mineral tashelgite with the idealized formula CaMgFe2+Al9O16(OH) (orthorhombic Pbam space group; a = 17.1823(1), b = 23.5718(4), c = 5.6973(5) Å) is performed using the earlier obtained diffraction data. Fine crystal structure details and distribution features of cation positions are retrieved from precision Mössbauer and optical spectroscopy data. It is shown that the main motif and the pattern of cation distribution over octahedral and tetrahedral positions are preserved, despite the symmetry increase. However, due to a smaller number of independent positions, the distribution in the Pbam model becomes less ordered than in the Pc model. The appearance of tashelgite, having a complex structure based on spinel modules, agrees well with the presence of associated minerals such as spinel-like magnetite and hercynite, as well as hibonite, also containing spinel modules in its structure. A comparative crystal chemical and modular analysis of natural and synthetic compounds containing spinel modules is performed.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141567111","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}

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New Data on the Structure of Fe(III) tris-Dipivaloylmethanate in the Range of 90–365 K 关于 90-365 K 范围内三-二特戊酰甲酸铁（III）结构的新数据

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060143

D. V. Kochelakov, P. A. Stabnikov, A. S. Sukhikh, D. P. Pishchur, S. A. Gromilov

{"title":"New Data on the Structure of Fe(III) tris-Dipivaloylmethanate in the Range of 90–365 K","authors":"D. V. Kochelakov, P. A. Stabnikov, A. S. Sukhikh, D. P. Pishchur, S. A. Gromilov","doi":"10.1134/s0022476624060143","DOIUrl":"https://doi.org/10.1134/s0022476624060143","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>Single crystals of Fe(dpm)3 (dpm - dipivaloylmethanate) are analyzed by X-ray diffraction in the temperature range of 90-365 K. A new crystal modification is found in the range of 90-100 K (space group (Pbar{1}), Z = 8); a phase transition is confirmed to occur at 230 K (space group (Pbar{1}), Z = 4). In the range of 250-365 K, a relative increase in the monoclinic unit cell parameters (space group C2/c, Z = 8) is Δa/a = 0.67%, Δb/b = 1.16%, and Δc/c = 0.47%; β angle decreases by 3.3%. In the range of 90-365 K, a relative increase in the molecular volume is 6.65%, with average Fe–O distances and chelate angles ∠O–Fe–O being almost unchanged. Hirshfeld surfaces are constructed for the structures at 90 K, 130 K, 250 K, and 365 K. The Fe(dpm)3 layers obtained by physical vapor deposition (PVD) and crystallization during spin coating on different inorganic substrates are studied, orientation is determined, and structural features are analyzed in [1 0 0] and [0 0 1] directions.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141566925","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}

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Synthesis and Structural Study of New Gold(III) Complexes with 1,1-Dimethylbiguanide 新型金（III）与 1,1-二甲基胍配合物的合成与结构研究

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060027

E. V. Makotchenko, I. A. Baidina, I. V. Korolkov, A. L. Gushchin

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Crystal Structure, Microhardness and Thermal Expansion of Ternary TaIr2B2 Boride 三元 TaIr2B2 硼化物的晶体结构、显微硬度和热膨胀

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-09 DOI: 10.1134/s0022476624060040

V. V. Lozanov, A. V. Utkin, G. A. Letyagin, G. V. Romanenko, D. M. Polyukhov, S. G. Kozlova, A. T. Titov, N. I. Baklanova

{"title":"Crystal Structure, Microhardness and Thermal Expansion of Ternary TaIr2B2 Boride","authors":"V. V. Lozanov, A. V. Utkin, G. A. Letyagin, G. V. Romanenko, D. M. Polyukhov, S. G. Kozlova, A. T. Titov, N. I. Baklanova","doi":"10.1134/s0022476624060040","DOIUrl":"https://doi.org/10.1134/s0022476624060040","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>The ternary TaIr2B2 boride was prepared by the reaction between iridium and TaB2 powders. It was shown that a choice in favor of any crystal structure of TaIr2B2 boride using only X-ray powder diffraction analysis and single-crystal XRD is rather difficult to make. The DFT calculations were carried out to predict the energetically preferred crystal structure of TaIr2B2. The 11B solid-state NMR spectrum of TaIr2B2 was recorded for the first time. A combination of diffraction and spectroscopic methods, as well as theoretical calculations, allowed us to make clear choice in favor of the triclinic space group (Pbar{1}) for the crystal structure of TaIr2B2. The Vickers microhardness value for TaIr2B2 was found to be 17.9 ± 2.3 GPa, and the ternary TaIr2B2 boride can be considered a hard material. Therefore, the family of hard ternary boride phases got a new member. The coefficients of thermal expansion of TaIr2B2 measured by in situ high-temperature XRD analysis are independent of temperature along the a and b axes, but the CTE along the c axis deviates noticeably at elevated temperatures. The findings for the new ternary TaIr2B2 boride are of interest for the rational design of complex structural materials containing Ta–Ir–B-based components and prediction of their high-temperature behavior. Further research into this ternary boride as well as other iridium-containing ternary borides will provide a tool to solve the problems faced by high-temperature materials science.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141567110","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}

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Structural and Chemical Transformations of Isocubanite CuFe2S3 Upon Cooling from the Melting Point 异古巴石 CuFe2S3 从熔点冷却时的结构和化学变化

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-06-28 DOI: 10.1134/s0022476624050147

I. G. Vasilyeva, E. F. Sinyakova, S. A. Gromilov

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Theoretical Study of the Solvent Effect on Elimination Reactions: Hybrid-DFT Study and NBO Analysis 溶剂对消除反应影响的理论研究：混合-DFT 研究和 NBO 分析

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-06-28 DOI: 10.1134/s002247662405007x

N. Hasanzadeh

{"title":"Theoretical Study of the Solvent Effect on Elimination Reactions: Hybrid-DFT Study and NBO Analysis","authors":"N. Hasanzadeh","doi":"10.1134/s002247662405007x","DOIUrl":"https://doi.org/10.1134/s002247662405007x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>In elimination reactions, the arrangement of leaving groups plays a crucial role in facilitating the reaction. On the other hand, equatorial and axial stereoisomers of a compound have a different share of stability. The presence of a solvent plays a different role in the stability of each stereoisomer. LC-ωPBE and B3LYP methods and the Natural Bond Orbital (NBO) interpretation are used to investigate 3-chloro-8-methyl-8-azabicyclo [3.2.1] octane (1), 3-bromo-8-methyl-8-azabicyclo [3.2.1] octane (2), and 8-methyl-8-azabicyclo [3.2.1] octan-3-yl 4-methylbenzenesulfonate (3). The investigation of thermodynamic parameters shows that equatorial stereoisomers are more stable than axial ones, and by changing the gas phase to n-hexane and water, the stability of equatorial stereoisomers is increased. The stability of the equatorial stereoisomers is the result of the electrostatic model involving dipole-dipole interactions and the combined effects of hyperconjugation interactions and the total steric exchange energy (TSEE). Therefore, it can be expressed that the equatorial stereoisomers of compounds 1-3 show the superior performance in the elimination reaction of 1, 4 in the presence of a solvent, and this performance becomes more evident by changing the polarity of the solvent.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141526253","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}

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