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Structures of Acylated 5-Iodo-8-Hydroxyquinoline and 5,7-Diiodo-8-Hydroxyquinoline Derivatives 酰基化5-碘-8-羟基喹啉和5,7-二碘-8-羟基喹啉衍生物的结构
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030151
V. S. Senchurin, S. A. Nayfert, A. A. Osipov, D. A. Zherebtsov, R. Kantkhapazham
{"title":"Structures of Acylated 5-Iodo-8-Hydroxyquinoline and 5,7-Diiodo-8-Hydroxyquinoline Derivatives","authors":"V. S. Senchurin,&nbsp;S. A. Nayfert,&nbsp;A. A. Osipov,&nbsp;D. A. Zherebtsov,&nbsp;R. Kantkhapazham","doi":"10.1134/S0022476625030151","DOIUrl":"10.1134/S0022476625030151","url":null,"abstract":"<p>The 5-I-8-HqAc (<b>1</b>) and 5,7-I<sub>2</sub>-8-HqAc (<b>2</b>) acyl derivatives are prepared by the interaction of 5-iodo-8-hydroxyquinoline (5-I-8-Hq) and 5,7-diiodo-8-hydroxyquinoline (5,7-I<sub>2</sub>-8-HqAc) with acetic anhydride at 80 °C. Crystals of these compounds are obtained by the recrystallization from chloroform. The crystal structures of <b>1</b> and <b>2</b> are determined by XRD, the revealed structural features are discussed. The intermolecular contacts influencing the crystal packing are analyzed; Hirshfeld surfaces are constructed. It is shown that the monoiodide contains short I⋯N halogen bonds, whereas the diiodide contains only short I⋯I contacts.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"595 - 602"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726648","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
Molecular and Crystal Structures of Bispidine Conjugates and Tempo Radicals 比斯必定共轭物和Tempo自由基的分子和晶体结构
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030205
A. V. Medved′ko, A. M. Zakirov, M. E. Minyaev, E. V. Tretyakov, S. Z. Vatsadze
{"title":"Molecular and Crystal Structures of Bispidine Conjugates and Tempo Radicals","authors":"A. V. Medved′ko,&nbsp;A. M. Zakirov,&nbsp;M. E. Minyaev,&nbsp;E. V. Tretyakov,&nbsp;S. Z. Vatsadze","doi":"10.1134/S0022476625030205","DOIUrl":"10.1134/S0022476625030205","url":null,"abstract":"<p>Molecular and crystal structures of the following bispidine conjugates with stable TEMPO radicals and their synthetic precursors are described for the first time: 4-(2-bromacetoamido)-2,2,6,6-tetramethylpiperidine-1-oxyl (<b>2</b>), <i>tert-butyl-</i>3,7-diazabicyclo[3.3.1]nonan-3-carboxylate (<b>4</b>), 2-(1-oxyl-2,2,6,6-tetramethylpiperidine-4-yl)acetamide (3,7-diazabicyclo[3.3.1]nonan-3-carboxylate (<b>6</b>) and 2,2′-(1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3,7-diyl)bis[<i>N</i>-(2,2,6,6-tetramethyl-1-oxyl-piperidine-4-yl)acetamide] (<b>7</b>). These conjugates are prepared by the alkylation of bispidines using TEMPO bromo-derivatives.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"645 - 652"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726679","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
Synthesis, Structure, and Photocatalytic Properties of Solid Solutions Based on ErxY1–xFeO3 in the Graphitic Carbon Nitride Matrix ErxY1-xFeO3固溶体在石墨氮化碳基体中的合成、结构及光催化性能
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030060
K. E. Mustafina, G. M. Zirnik, A. S. Chernukha, N. S. Nekorysnova, D. A. Vinnik
{"title":"Synthesis, Structure, and Photocatalytic Properties of Solid Solutions Based on ErxY1–xFeO3 in the Graphitic Carbon Nitride Matrix","authors":"K. E. Mustafina,&nbsp;G. M. Zirnik,&nbsp;A. S. Chernukha,&nbsp;N. S. Nekorysnova,&nbsp;D. A. Vinnik","doi":"10.1134/S0022476625030060","DOIUrl":"10.1134/S0022476625030060","url":null,"abstract":"<p>The composite based on graphite-like carbon nitride and on yttrium ferrite doped by magnetic ions is a promising photocatalyst for energy consuming reactions such as decomposition of water into hydrogen. This system provides efficient charge separation and most productive light absorption. It is known that photocatalytic activity is affected by the bandgap, specific surface area, and crystallinity. Preparing composites based on graphite-like carbon nitride not only improves the above parameters but also creates additional properties, e.g. magnetic ones due to the doping by the Er<sup>3+</sup> erbium magnetic ion. It is shown that the magnetization ability of the composite increases and its bandgap decreases from with 2.70 eV to 2.55 eV with increasing degree of ferrite substitution by the Er<sup>3+</sup> magnetic ion, thus confirming the above hypotheses.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"481 - 488"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726684","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
Crystal Structures of Molecular Iodine Complexes with 1,2-bis(Pyridyl)Ethane and 1,2-bis(Pyridyl)Ethylene 1,2-二（吡啶基）乙烷和1,2-二（吡啶基）乙烯分子碘配合物的晶体结构
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030199
E. I. Davydova, D. V. Spiridonova, A. V. Pomogaeva, A. S. Lisovenko, A. Yu. Timoshkin
{"title":"Crystal Structures of Molecular Iodine Complexes with 1,2-bis(Pyridyl)Ethane and 1,2-bis(Pyridyl)Ethylene","authors":"E. I. Davydova,&nbsp;D. V. Spiridonova,&nbsp;A. V. Pomogaeva,&nbsp;A. S. Lisovenko,&nbsp;A. Yu. Timoshkin","doi":"10.1134/S0022476625030199","DOIUrl":"10.1134/S0022476625030199","url":null,"abstract":"<p>The crystal structure of the molecular iodine complex with 1,2-bis(pyridyl)ethane is determined for the first time by the single crystal X-ray diffraction analysis and the structure of the molecular complex of iodine with 1,2-bis(pyridyl)ethylene is refined. It is shown that regardless of the initial ratio of reagents, only 2:1 complexes are formed in the systems in which ligands act as bridging ones and coordinate two iodine molecules with the formation of molecular complexes I<sub>2</sub>LI<sub>2</sub>. The structural and energy characteristics of gas phase complexes are calculated by DFT at the M06-2X/def2-TZVP level of theory. On passing from the gas phase to the condensed one, an enhancement of the donor-acceptor interaction is observed in the complexes, which shortens the N–I bond and elongates the I–I bond.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"636 - 644"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726681","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
Phase Formation in the ΒaΒ2O4– NaBaBO3–BaMoO4 System ΒaΒ2O4 - NaBaBO3-BaMoO4体系的相形成
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030059
E. A. Simonova, A. B. Kuznetsov, E. V. Khan, A. A. Goreyavcheva, A. E. Kokh
{"title":"Phase Formation in the ΒaΒ2O4– NaBaBO3–BaMoO4 System","authors":"E. A. Simonova,&nbsp;A. B. Kuznetsov,&nbsp;E. V. Khan,&nbsp;A. A. Goreyavcheva,&nbsp;A. E. Kokh","doi":"10.1134/S0022476625030059","DOIUrl":"10.1134/S0022476625030059","url":null,"abstract":"<p>Triple system BaB<sub>2</sub>O<sub>4</sub>–NaBaBO<sub>3</sub>–BaMoO<sub>4</sub> is studied to optimize the growth of barium metaborate crystals (β-BaB<sub>2</sub>O<sub>4</sub>) - promising materials for nonlinear optics in visible and ultraviolet ranges. Main attention is paid to the phase equilibria and characteristics of crystallization in this system. It is shown that the addition of barium molybdate decreases the solution-melt viscosity, increasing the crystal yield and quality. The key parameters and β-BaB<sub>2</sub>O<sub>4</sub> primary crystallization regions are determined by solid-phase synthesis, differential scanning calorimetry, and powder X-ray diffraction techniques. Experiments are performed on growing spontaneous β-BBO crystals. The results obtained demonstrate the promising application of compositions of this system as solvents for β-BBO crystal growth.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"472 - 480"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726619","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
Non-Centrosymmetric Polymorphs of Hydrazinium 4H-[1,2,3]Triazolo[4,5-c][1,2,5]Oxodiazol-5-Oxide Salt 肼- 4H-[1,2,3]三唑[4,5-c][1,2,5]氧二唑-5-氧化物盐的非中心对称多晶型
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030102
I. V. Fedyanin, S. P. Balabanova, A. A. Voronin
{"title":"Non-Centrosymmetric Polymorphs of Hydrazinium 4H-[1,2,3]Triazolo[4,5-c][1,2,5]Oxodiazol-5-Oxide Salt","authors":"I. V. Fedyanin,&nbsp;S. P. Balabanova,&nbsp;A. A. Voronin","doi":"10.1134/S0022476625030102","DOIUrl":"10.1134/S0022476625030102","url":null,"abstract":"<p>A new β-polymorph of hydrazinium salt of [1,2,3]triazolo[4,5-<i>c</i>][1,2,5]oxodiazol-5-oxide is obtained and characterized by single crystal X-ray diffraction. The new form crystallizes in chiral space group <i>P</i>1, as well as the previously described α-polymorph (<i>P</i>2<sub>1</sub>). The analysis of crystal packings of polymorphs reveals that they have both cation-anion, anion-anion, and cation-cation contacts. Both forms contain identical <i>H</i>-bonded supramolecular synthons: the <span>(text{R}_{2}^{2}(7))</span> cation-anion associate and infinite chains of hydrazinium cations formed by translation symmetry. The analysis of the Cambridge Crystallography Data Center shows that similar cationic chains occur in 29% of structures of hydrazinium salts, which indicates their abundance. Explanation is proposed for the crystallization of both polymorphs in non-centrosymmetric space groups, which is based on a combination of 1D and 2D non-centrosymmetric supramolecular synthons: chains and layers. The cohesion energies of polymorphs calculated by the quantum chemical simulation of crystals differ by 0.6 kcal/mol.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"530 - 542"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726675","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
Reverse Micelle Synthesis of Metal Oxides 金属氧化物的反胶束合成
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030138
A. S. Chernukha, G. M. Zirnik, K. V. Matveev, Y. V. Boleiko, T. A. Markin, E. S. Anannikov, A. A. Loshkarev, S. A. Gudkova, D. A. Vinnik
{"title":"Reverse Micelle Synthesis of Metal Oxides","authors":"A. S. Chernukha,&nbsp;G. M. Zirnik,&nbsp;K. V. Matveev,&nbsp;Y. V. Boleiko,&nbsp;T. A. Markin,&nbsp;E. S. Anannikov,&nbsp;A. A. Loshkarev,&nbsp;S. A. Gudkova,&nbsp;D. A. Vinnik","doi":"10.1134/S0022476625030138","DOIUrl":"10.1134/S0022476625030138","url":null,"abstract":"<p>The interest in the preparation of nanoscale oxide semiconductors of the In–Ga–Zn–O system is due to the rapid development of printed electronics and solar cells. There are numerous methods for the synthesis of oxide nanomaterials (coprecipitation, sol-gel, self-combustion, etc), including a relatively novel reverse micelle synthesis. In the present study, In<sub>2</sub>O<sub>3</sub>, Ga<sub>2</sub>O<sub>3</sub>, ZnO oxides are prepared using self-combustion, and reverse micelle synthesis. The phase composition and morphology of the obtained oxides are described. The average size of their particles is determined from the XRD data, scanning electron microscopy, specific surface area, and dynamic light scattering of the suspensions of prepared powders. It is shown that the finest oxide powders are obtained by the reverse micelle synthesis.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"569 - 585"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726676","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
Separation of Single-Walled Carbon Nanotubes of Large Diameters by Aqueous Two-Phase Extraction 双水相萃取法分离大直径单壁碳纳米管
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030035
N. R. Arutyunyan, Z. E. Aldikanji, S. V. Terekhov, E. D. Obraztsova
{"title":"Separation of Single-Walled Carbon Nanotubes of Large Diameters by Aqueous Two-Phase Extraction","authors":"N. R. Arutyunyan,&nbsp;Z. E. Aldikanji,&nbsp;S. V. Terekhov,&nbsp;E. D. Obraztsova","doi":"10.1134/S0022476625030035","DOIUrl":"10.1134/S0022476625030035","url":null,"abstract":"<p>Fractions of single-walled carbon nanotubes separated by diameter and conductivity type are obtained by aqueous two-phase extraction. In the case of the sodium cholate - Pluronic F127 pair of surfactants, the upper fraction is enriched with nanotubes of smaller diameters, while the lower fraction is enriched with nanotubes of larger diameters. In the case of the sodium cholate - sodium dodecylsulfate pair, the upper fraction is enriched with semiconducting nanotubes, while metallic nanotubes dominate in the lower fraction. The effect of the surfactant concentration on the purity of the fractions separated by conductivity type is studied. The concentrations of polymers and surfactants used in the one-step separation are found to provide the 97.6% purity of the metallic fraction and more than 99.9% of the semiconductor fraction.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"455 - 464"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726621","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
A Series of Lanthanide(III) Coordination Polymers Based on 3,4-Dichloroisothiazole-5-Carboxylic Acid 基于3,4-二氯异噻唑-5-羧酸的一系列镧系（III）配位聚合物
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030114
E. A. Sanzhenakova, N. P. Zaitsev, K. S. Smirnova, I. P. Pozdnyakov, E. V. Lider
{"title":"A Series of Lanthanide(III) Coordination Polymers Based on 3,4-Dichloroisothiazole-5-Carboxylic Acid","authors":"E. A. Sanzhenakova,&nbsp;N. P. Zaitsev,&nbsp;K. S. Smirnova,&nbsp;I. P. Pozdnyakov,&nbsp;E. V. Lider","doi":"10.1134/S0022476625030114","DOIUrl":"10.1134/S0022476625030114","url":null,"abstract":"<p>Europium(III), terbium(III), samarium(III), and gadolinium(III) coordination compounds with 3,4-dichloroisothiazole-5-carboxylic acid of general formula [Ln(H<sub>2</sub>O)<sub>2</sub>L<sub>2</sub>(OAc)]<sub><i>n</i></sub> are obtained. The complexes are characterized by a number of physicochemical techniques: elemental analysis, powder and single crystal X-ray diffraction (XRD), and IR spectroscopy. According to the single crystal XRD data, these complexes have the polymeric structure formed by the bridging function of acetate ions. In the case of the deprotonated isothiazole derivative, only oxygen atoms of the carboxyl group participate in coordination (two coordination modes: bidentate cyclic or monodentate). When studying the photoluminescent properties of the obtained europium(III) and terbium(III) complexes, it is found that the quantum yield of terbium(III) compounds exceeds 9 times this parameter for the europium(III) complex. The excited state lifetimes are in the millisecond range.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"543 - 553"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726674","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
Local Ordering and Mobility of Water–Glycerol Mixture Components in the Microporous Mordenite According to the Molecular Dynamics Simulation Data 基于分子动力学模拟数据的水-甘油混合物组分在微孔丝光沸石中的局部有序和迁移
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030175
A. V. Egorov, M. I. Egorova, D. A. Mizyulin, M. G. Shelyapina
{"title":"Local Ordering and Mobility of Water–Glycerol Mixture Components in the Microporous Mordenite According to the Molecular Dynamics Simulation Data","authors":"A. V. Egorov,&nbsp;M. I. Egorova,&nbsp;D. A. Mizyulin,&nbsp;M. G. Shelyapina","doi":"10.1134/S0022476625030175","DOIUrl":"10.1134/S0022476625030175","url":null,"abstract":"<p>The paper presents a molecular dynamics simulation of a three-dimensional fully silicified form of mordenite filled with a mixture of water and glycerol molecules at five different component ratios (20:1, 8:1, 4:1, 2:1, and the fully hydrated form). For comparative analysis, bulk phases of these mixtures are simulated with the same molecule ratios. Based on the simulation data, radial distribution functions between water atoms and glycerol molecules are calculated and changes in the local ordering of guest molecules in mordenite pores are described. The effect of spatial constraints on the conformations of the glycerol molecule and on translational and rotational mobilities of the mixture components are considered in detail.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"612 - 625"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726678","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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