Journal of Structural Chemistry最新文献_第2页

Zirconium(IV) N-Methoxybenzamidate vs. N-Methoxybenzamide: Synthesis, Crystal Structure, and Phase Transitions N-甲氧基苯甲酰胺锆（IV）与 N-甲氧基苯甲酰胺：合成、晶体结构和相变

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/s0022476624080067

E. S. Vikulova, K. P. Cheremnykh, A. A. Vinogradova, A. S. Sukhikh, S. I. Dorovskikh, I. Y. Ilyin, D. P. Pishchur, N. B. Morozova

{"title":"Zirconium(IV) N-Methoxybenzamidate vs. N-Methoxybenzamide: Synthesis, Crystal Structure, and Phase Transitions","authors":"E. S. Vikulova, K. P. Cheremnykh, A. A. Vinogradova, A. S. Sukhikh, S. I. Dorovskikh, I. Y. Ilyin, D. P. Pishchur, N. B. Morozova","doi":"10.1134/s0022476624080067","DOIUrl":"https://doi.org/10.1134/s0022476624080067","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>First example of a Zr(IV) complex with an aromatic carboxyamidate ligand, Zr(mba)4 (mba = N-methoxybenzamidate), is prepared. Its structures in the solution (1H, 13C{1H} NMR) and in the crystal phase (single-crystal XRD) are determined and compared with those of the initial N-methoxybenzamide Hmba. During the complexation, mba– ligands exhibit a bidentate cyclic function through oxygen atoms. The coordination polyhedron of the metal atom is a distorted square antiprism, the lengths of Zr–O bonds with carbonyl and methoxy groups fall within 2.08-2.09 Å and 2.29-2.33 Å, respectively. Despite the presence of available phenyl rings, the Zr(mba)4 and Hmba crystals contain no intermolecular π–π-interactions, but exhibit C–H⋯π and N–H⋯O contacts, respectively. According to the DSC data, Hmba undergoes no phase transitions from 130 K up to the melting point (335.0±0.5 K, ΔH = 15.1±0.1 kJ/mol, ΔS = 45.2±0.2 J/(mol·K)), while Zr(mba)4 exhibits a reversible solid-phase transition (Tonset = 177.4±0.5 K, ΔH = 0.68±0.20 kJ/mol, ΔS = 3.8±0.1 J/(mol·K)). Studying the Zr(mba)4 crystals at 150 K and 200 K shows that this transition is not accompanied by the crystal deformation and is apparently caused by the rotation of phenyl groups. Due to this conversation, the space group changes from P21/c to P21/n, and one of the unit cell parameters increases by 3 times.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222801","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 Analysis of SiBCN Films Obtained by Plasma-Enhanced Chemical Vapor Deposition from Triethylaminoborane, Hexamethyldisilazane, and Ammonia 三乙胺硼烷、六甲基二硅氮烷和氨通过等离子体增强化学气相沉积法获得的 SiBCN 薄膜的合成与分析

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/s002247662408002x

E. N. Ermakova, E. A. Maksimovsky, A. D. Fedorenko, A. A. Shapovalova, E. A. Khizhnyak, M. L. Kosinova

{"title":"Synthesis and Analysis of SiBCN Films Obtained by Plasma-Enhanced Chemical Vapor Deposition from Triethylaminoborane, Hexamethyldisilazane, and Ammonia","authors":"E. N. Ermakova, E. A. Maksimovsky, A. D. Fedorenko, A. A. Shapovalova, E. A. Khizhnyak, M. L. Kosinova","doi":"10.1134/s002247662408002x","DOIUrl":"https://doi.org/10.1134/s002247662408002x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>SiBCN films are synthesized by plasma-enhanced chemical vapor deposition at a reduced pressure and 500-600 °C. Organoelement silicon and boron compounds are selected as precursors, namely, hexamethyldisilazane HN(SiMe3)2 and triethylaminoborane Et3N·BH3 that were not used previously in the synthesis of SiBCN films. Vapor flows of initial compounds and additional gas (ammonia) were separately supplied to the reactor without premixing. The chemical bonding structure, elemental composition, surface morphology, and film deposition rate are studied by FTIR, XPS, wave dispersive X-ray spectroscopy, SEM, and Raman spectroscopy techniques. The surface morphology analysis of the samples shows that the films are smooth, homogeneous, and uniform without features. Variation of precursor concentrations in the initial mixture allows changes in the film composition in a wide range. The boron concentration in four-component coatings reaches 45 at.%. The study of chemical bonding structures of the films reveals the occurrence of Si–C, Si–N, B–N, C–H bonds along with the hybrid BCnN3–n bond.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222800","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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3,5-bis(4-pyridyl)-1,2,4-Oxadiazole: an Unsymmetric Bidentate Ligand, Polymeric Silver Complex and Antimicrobial Activity Study 3,5-双(4-吡啶基)-1,2,4-恶二唑：一种不对称双齿配体、聚合物银配合物和抗菌活性研究

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/s0022476624080079

K. C. Naik, S. Moharana, B. R. Paital, A. K. Sutar, H. S. Sahoo

引用次数: 0

Synthesis, Crystal Structure and Luminescent Properties of [{Eu(1–x)Nd(1+x)(H2O)5(NO3)}2CB[6]] (NO3)4·HNO3·6H2O (x = 0.5, –0.5) {Eu(1-x)Nd(1+x)(H2O)5(NO3)}2CB[6]] (NO3)4-HNO3-6H2O (x = 0.5, -0.5) 的合成、晶体结构和发光特性

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/s0022476624080134

M. I. Rakhmanova, D. G. Samsonenko, E. A. Kovalenko

引用次数: 0

Heterometallic Titanium and Potassium Complexes with Catecholate and Tetrabromocatecholate 与邻苯二酚和四溴邻苯二酚的钛和钾杂金属络合物

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/s002247662408016x

E. A. Filippova, T. S. Sukhikh, M. N. Sokolov, P. A. Petrov

引用次数: 0

Structural Features of Strontiowhitlockite-Based Luminophores 基于锶白锁石的发光体的结构特征

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/s0022476624080171

I. V. Nikiforov, V. V. Titkov, S. M. Aksenov, B. I. Lazoryak, O. V. Baryshnikova, D. V. Deineko

引用次数: 0

Synthesis, Spectroscopic, Crystal Structure, Hirshfeld Surface Analysis and DFT Calculations of (E)-N-(2,6-dichlorophenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl) Methanamine (E)-N-(2,6-二氯苯基)-1-(5-硝基-2-(哌啶-1-基)苯基)甲胺的合成、光谱、晶体结构、Hirshfeld 表面分析和 DFT 计算

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/s0022476624080092

H. Özşanlı, S. N. Aygün, U. Çoruh, E. Ağar

{"title":"Synthesis, Spectroscopic, Crystal Structure, Hirshfeld Surface Analysis and DFT Calculations of (E)-N-(2,6-dichlorophenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl) Methanamine","authors":"H. Özşanlı, S. N. Aygün, U. Çoruh, E. Ağar","doi":"10.1134/s0022476624080092","DOIUrl":"https://doi.org/10.1134/s0022476624080092","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>In this study, experimental methods X-ray single crystal analysis, UV-Vis spectroscopy and FTIR spectroscopy, and theoretical method Density Functional Theory (DFT) were used to study the structure of the new Schiff base (E)-N-(2,6-dichlorophenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl) methanamine. Theoretical calculations of the title compound and FTIR harmonic vibration frequencies were carried out using B3LYP methods with the 6-31G(d,p) basis set. The optical properties have been studied by DFT calculation and the experimental UV-Vis spectrum presents its contribution to the HOMO‒LUMO boundary. The molecular electrostatic potential map (MEP-ESP), analysis of frontier molecular orbitals (FMO), and determination of thermodynamic properties for the title compound were conducted using identical levels of theory. Besides, the structural state and crystal packing of the title compound were analyzed using molecular structure, Hirshfeld surfaces, interactions energies, energy frameworks and electrophilicity-based charge transfer (ECT) with DNA bases.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222806","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

Ex Situ and in Situ Studies of the Structural Features of Ruthenium-Containing Ru/Ce0.75Zr0.25O2 Catalysts of CO2 Methanation 含钌 Ru/Ce0.75Zr0.25O2 CO2 甲烷化催化剂结构特征的原位和原位研究

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-26 DOI: 10.1134/s0022476624070011

N. A. Kharchenko, V. P. Pakharukova, O. A. Stonkus, V. N. Rogozhnikov, A. M. Gorlova, A. A. Saraev, A. Yu. Gladky, D. I. Potemkin

{"title":"Ex Situ and in Situ Studies of the Structural Features of Ruthenium-Containing Ru/Ce0.75Zr0.25O2 Catalysts of CO2 Methanation","authors":"N. A. Kharchenko, V. P. Pakharukova, O. A. Stonkus, V. N. Rogozhnikov, A. M. Gorlova, A. A. Saraev, A. Yu. Gladky, D. I. Potemkin","doi":"10.1134/s0022476624070011","DOIUrl":"https://doi.org/10.1134/s0022476624070011","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>Heterogeneous catalysts xRu/Ce0.75Zr0.25O2 (x = 1, 5 wt.%) are prepared by the sorption-hydrolytic precipitation. It is shown that these catalysts are active in the methanation of carbon dioxide. The composition and structural features of these compounds are studied by a complex of methods such as powder XRD, high-resolution electron microscopy, chemisorption, and X-ray photoelectron spectroscopy (XPS). It is established that catalysts obtained by the sorption-hydrolytic method contain the active component in a highly dispersed state. The catalyst with 1 wt.% Ru contains ruthenium compounds in the form of atomic clusters, while that with 5 wt.% Ru contains, along with ultrafine forms, also crystallized ruthenium-containing particles. It is shown that the initial catalysts contain oxide ruthenium compounds that are reduced to the metallic state under the methanation reaction conditions. In situ studies by powder XRD, XPS studies, temperature-programmed reduction in the hydrogen atmosphere (H2-TPR) show that metal ruthenium particles, which were obtained by the activation treatment of the catalysts as a result of heating in a hydrogen-enriched flow, promote the process of the partial reduction of the support material particles due to the spillover effect.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141785304","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

Syntheses, Characterization, Crystal Structures and Antimicrobial Properties of a New Organic-Inorganic Hybrid [4FBzTPP]2[CuBr4] 新型有机-无机杂化物 [4FBzTPP]2[CuBr4] 的合成、表征、晶体结构和抗菌特性

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-26 DOI: 10.1134/s0022476624070047

M. -T. Zhu, Y. -C. Chen, Y. Jiang, B. -Y. Hu, J. -R. Zhou, C. -L. Ni

{"title":"Syntheses, Characterization, Crystal Structures and Antimicrobial Properties of a New Organic-Inorganic Hybrid [4FBzTPP]2[CuBr4]","authors":"M. -T. Zhu, Y. -C. Chen, Y. Jiang, B. -Y. Hu, J. -R. Zhou, C. -L. Ni","doi":"10.1134/s0022476624070047","DOIUrl":"https://doi.org/10.1134/s0022476624070047","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>This article presents a study on the synthesis and character of a new organic-inorganic hybrid [4FBzTPP]2[CuBr4] (1) ([4FBzTPP]+ is 4-fluorobenzyltriphenylphosphinium) by XRD, SEM, FTIR and UV-Vis. The XRD analysis showed that the hybrid 1 belongs to the triclinic space group P21 with b = 8.8600(10) Å, c = 16.4867(17) Å, α = 16.639(2)°, β = 96.342(4)°, V = 2415.6(5) Å3, and Z = 2. The hybrid consists of two [4FBzTPP]+ cations and one [CuBr4]2– anion, and the [CuBr4]2– exhibits a twisted tetrahedral coordination geometry with the average bond length between Cu–Br is 2.393 Å. The 3D network structure of 1 is formed by electrostatic terms and other intermolecular interactions. The hybrid material undergoes a direct optical transition and has energy gap values of 1.66 eV and 2.18 eV, indicating its potential as a semiconductor material for optical research. The hybrid material undergoes a direct optical transition and has energy gap values of 1.66 eV and 2.18 eV, showing that the hybrid material is a potential semiconductor material for optical research. In addition, the compound exhibited good antibacterial activity against E. coli and S. aureus.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141772449","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 Structure and Hirshfeld Surface Analysis of 3-(pyrrolidine-1-carbonyl)-2H-Chromen-2-One 3-(吡咯烷-1-羰基)-2H-色烯-2-酮的晶体结构和希尔施菲尔德表面分析

IF 0.8 4区化学

Journal of Structural Chemistry Pub Date : 2024-07-26 DOI: 10.1134/s0022476624070035

F. Odame, T. Madanhire, E. C. Hosten

引用次数: 0