Journal of Structural Chemistry最新文献_第2页

Weak Interactions and its Topological Characteristics in (R)-3-Quinuclidinol Crystals: a Quantum Crystallography Approach (R)-3-喹啉醇晶体中的弱相互作用及其拓扑特征：量子晶体学方法

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2025-05-07 DOI: 10.1134/S0022476625040031

M. A. Khainovsky, S. S. Sharaya, N. E. Bogdanov

引用次数: 0

Investigating the Interaction of Encapsulated Sulfur and Phosphorus Chains with Carbon Nanotubes Using X-Ray Emission Spectroscopy 用x射线发射光谱研究包封硫磷链与碳纳米管的相互作用

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2025-05-07 DOI: 10.1134/S0022476625040043

A. V. Okotrub, G. I. Semushkina, A. A. Vorfolomeeva, A. V. Gusel’nikov, L. G. Bulusheva, O. V. Sedelnikova

{"title":"Investigating the Interaction of Encapsulated Sulfur and Phosphorus Chains with Carbon Nanotubes Using X-Ray Emission Spectroscopy","authors":"A. V. Okotrub, G. I. Semushkina, A. A. Vorfolomeeva, A. V. Gusel’nikov, L. G. Bulusheva, O. V. Sedelnikova","doi":"10.1134/S0022476625040043","DOIUrl":"10.1134/S0022476625040043","url":null,"abstract":"The Kα and Kβ X-ray emission spectra of sulfur and phosphorus encapsulated within single-walled carbon nanotubes are measured using a laboratory X-ray spectrometer for the first time. The obtained spectra are compared with those of their bulk counterparts, namely, plastic sulfur and red phosphorus. Models of sulfur and phosphorus chains are constructed both in their free state and when encapsulated in nanotubes. Quantum chemical calculations are performed to analyze the distribution of the 3p electron density in the valence band. A strong correlation is observed between the positions of the theoretical bands and the shapes of the experimental Kβ spectra. By comparing the spectra of free and encapsulated sulfur and phosphorus, we analyze their electronic interactions with the walls of carbon nanotubes. This analysis identifies specific features in the electronic structure of the models that contribute to the observed doping behavior in the nanotubes.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 4","pages":"678 - 688"},"PeriodicalIF":1.2,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143913880","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

Structural Features of Copper(II) Complexes Based on 3-(5-phenyl-2H-tetrazol-2-yl)Pyridine and 2,2′-Bipyridine/1,10-Phenanthroline 3-（5-苯基- 2h -四唑-2-基）吡啶和2,2′-联吡啶/1,10-菲罗啉铜配合物的结构特征

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2025-05-07 DOI: 10.1134/S0022476625040146

E. A. Ermakova, K. S. Smirnova, L. S. Klyushova, I. S. Chernov, V. A. Ostrovskii, E. V. Lider

{"title":"Structural Features of Copper(II) Complexes Based on 3-(5-phenyl-2H-tetrazol-2-yl)Pyridine and 2,2′-Bipyridine/1,10-Phenanthroline","authors":"E. A. Ermakova, K. S. Smirnova, L. S. Klyushova, I. S. Chernov, V. A. Ostrovskii, E. V. Lider","doi":"10.1134/S0022476625040146","DOIUrl":"10.1134/S0022476625040146","url":null,"abstract":"Complex compounds [CuL(phen)(H2O)(NO3)]NO3 (1), [CuL(bipy)(NO3)2]·2EtOH (2), [CuL2(H2O)2 (NO3)2] (2a), [CuL(dmbipy)(NO3)2]·3EtOH (3), and [CuL2(NO3)2] (3a), where L is 3-(5-phenyl-2H-tetrazol-2-yl)pyridine, phen is 1,10-phenanthroline, bipy is 2,2′-bipyridine, and dmbipy is 4,4′-dimethyl-2,2′-bipyridine, are obtained and structurally characterized. It is shown that L behaves as the monodentate ligand being coordinated by the nitrogen atom of the pyridine ring. The coordination polyhedron made of copper atoms is a square pyramid in complexes 1 and 3, a distorted octahedron and a distorted square in complexes 2a and 3a respectively. Complex 1 is characterized by the elemental analysis, powder X-ray diffraction, and IR spectroscopy. Furthermore, its cytotoxic properties are studied on human larynx carcinoma (Hep2), breast adenocarcinoma (MCF7), and non-tumor human fibroblast (MRC5) cell lines. Complex 1 is shown to exhibit the pronounced cytotoxic action (LC50(Hep2) = 4.1±0.4 µM and LC50(MCF7) = 4.9±0.1 µM), however, does not exhibit selectivity against tumor cell lines (LC50(MRC5) = = 3.06 ±0.02 µM).","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 4","pages":"788 - 802"},"PeriodicalIF":1.2,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143913887","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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Li4Mo5O17 Crystals by LTG CZ: Faceting and Temperature-Dependent Crystal Structure 用LTG CZ制备Li4Mo5O17晶体：面晶化和温度相关晶体结构

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2025-05-07 DOI: 10.1134/S0022476625040092

V. D. Grigorieva, A. D. Fedorenko, A. B. Kuznetsov

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Spin Crossover in Iron(II) Complexes with 2,6-bis(1H-imidazol-2-yl)Pyridines. Review 与2,6-双（1h -咪唑-2-基）吡啶配合物的自旋交叉。审查

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2025-05-07 DOI: 10.1134/S0022476625040158

L. G. Lavrenova

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CdWO4 Crystal: Thermal Expansion Coefficients, High-Temperature Photoluminescence CdWO4晶体：热膨胀系数，高温光致发光

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2025-05-07 DOI: 10.1134/S0022476625040110

A. A. Ryadun, A. P. Elisseyev, A. B. Kuznetsov, A. E. Musikhin, V. D. Grigorieva

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Synthesis of Ni2+-Modified Cerium Aluminate and Study of its Physicochemical and Catalytic Properties in the Dry Reforming of Methane Into Synthesis Gas Reaction Ni2+改性铝酸铈的合成及其甲烷干重整制合成气反应的理化和催化性能研究

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030126

A. A. Shutilov, A. S. Marchuk, G. A. Zenkovets

{"title":"Synthesis of Ni2+-Modified Cerium Aluminate and Study of its Physicochemical and Catalytic Properties in the Dry Reforming of Methane Into Synthesis Gas Reaction","authors":"A. A. Shutilov, A. S. Marchuk, G. A. Zenkovets","doi":"10.1134/S0022476625030126","DOIUrl":"10.1134/S0022476625030126","url":null,"abstract":"NixCe1–xAlO3–δ catalysts (x = 0-0.5) are prepared by the solution combustion synthesis method. According to the powder XRD data, thermal treatment of the products at 700 °C in air leads mainly to the formation of the cerium aluminate phase and to small amounts of highly dispersed cerium dioxide phase. An increase in the nickel content in the sample significantly decreases the content of the cerium dioxide phase. The prepared Ni2+-modified cerium aluminate samples are precursors of catalysts for the dry reforming of methane reaction (DRM) and are characterized by high specific surface area and a developed porous structure. The study of the phase composition of these samples after their preliminary reduction (“activation”) in a hydrogen-containing gas mixture and subsequent performance in the reaction medium conditions shows that the Ni2+ ions are reduced, come out from the structure to the surface, and form metal Ni particles with a size of 5-8 nm. The influence of catalysts′ chemical composition on their properties in the DRM reaction is studied. The representative Ni0.5Ce0.5AlO3–δ catalyst shows stable performance in the DRM reaction for 30 h at T = 700 °C with a CH4 conversion of 77%, an H2 yield of 43%, and an extremely short contact time τ of 30 ms. High catalytic activity of the obtained catalysts in the DRM reaction is due to the formation of the active phase represented by highly-dispersed coking-resistant metal Ni nanoparticles on the inherently large specific surface area of the Ni2+-modified cerium aluminate.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"554 - 568"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726677","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

Chained MOFs Based on Silver Malate 基于苹果酸银的链式mof

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030011

D. K. Zhuravlev, I. V. Korolkov, M. N. Sokolov, P. A. Abramov

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Features of the Molecular and Electronic Structures of the Vanadium(IV) Complex Based on Glyoxal-bis(2-hydroxy-3,5-di-tert-butylphenyl)Imine 乙二醛-二（2-羟基-3,5-二叔丁基苯基）亚胺钒配合物的分子和电子结构特征

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030072

I. N. Meshcheryakova, T. N. Kocherova, I. A. Yakushev, M. V. Arseniev, A. G. Starikov, G. G. Kazakov, N. A. Protasenko, A. V. Piskunov

{"title":"Features of the Molecular and Electronic Structures of the Vanadium(IV) Complex Based on Glyoxal-bis(2-hydroxy-3,5-di-tert-butylphenyl)Imine","authors":"I. N. Meshcheryakova, T. N. Kocherova, I. A. Yakushev, M. V. Arseniev, A. G. Starikov, G. G. Kazakov, N. A. Protasenko, A. V. Piskunov","doi":"10.1134/S0022476625030072","DOIUrl":"10.1134/S0022476625030072","url":null,"abstract":"A seven-coordinate bisligand complex of vanadium(IV) (1) is formed as a result of the interaction between glyoxal-bis(2-hydroxy-3,5-di-tert-butylphenyl)imine LH2 and vanadyl sulfate in the presence of Et3N base. Its structure is determined by the single crystal X-ray diffraction analysis. The reaction is accompanied by redox processes involving LH2 and its isomerization. The redox state of the ligands and the metal center in complex 1 is confirmed by quantum chemical computations. One of the organic ligands is the radical trianion and is tetradentate coordinated by the metal atom. The second being the monoanion undergoes intramolecular oxidative cyclization and is characterized by tridentate coordination with vanadium(IV). Compound 1 is diamagnetic due to the strong antiferromagnetic interaction between the paramagnetic metal cation and the organic radical. The complex under study is additionally characterized by NMR, IR, UV spectroscopic techniques and cyclic voltammetry.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"489 - 501"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726671","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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Procedure of the Quantitative Powder X-Ray Diffraction Analysis of Low-Temperature Alumina Forms 低温氧化铝粉末x射线衍射定量分析方法

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030096

I. Yu. Petrov, V. P. Pakharukova, S. V. Tsybulya

{"title":"Procedure of the Quantitative Powder X-Ray Diffraction Analysis of Low-Temperature Alumina Forms","authors":"I. Yu. Petrov, V. P. Pakharukova, S. V. Tsybulya","doi":"10.1134/S0022476625030096","DOIUrl":"10.1134/S0022476625030096","url":null,"abstract":"A procedure is proposed for the quantitative powder X-ray diffraction (XRD) analysis of powder mixtures of nanocrystalline low-temperature alumina forms. It is based on the presentation of the XRD pattern of the mixture being analyzed by a linear combination of the XRD profiles of reference oxides. The purpose of the quantitative analysis is the least-squares refinement of weight coefficients of the profiles until agreement is achieved between the experimental and generated XRD patterns. The pre-normalization procedure of the experimental XRD profiles with conversion to electronic units enables the analysis of data obtained on instruments with different measurement geometries and instrumental parameters. The procedure is verified using γ-Al2O3 and χ-Al2O3 mixtures of set compositions, and the accuracy of this procedure is compared with that of the calibration plot method. The absolute error of the χ-Al2O3 weight fraction determined by the procedure proposed is two times lower than that of the calibration plot method: 5 wt.% against 10 wt.%. By simulating the noise in the model XRD profiles it is shown that the random error contribution is about 1 wt.%.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"516 - 529"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726673","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