Journal of Structural Chemistry最新文献_第5页

New Heteroligand Octahedral Cluster Complexes of Molybdenum and Tungsten 钼和钨的新型异配位体八面体簇合物

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/S0022476624080043

A. S. Pronin, T. S. Sukhikh, Y. V. Mironov

引用次数: 0

Features of the Crystal Structure of Polynuclear Metallamacrocyclic Copper (II) Complexes Containing Polycarboxylate Anions 含多羧酸阴离子的多核金属杂环铜 (II) 配合物晶体结构的特征

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/S0022476624080158

G. S. Zabrodina, R. V. Rumyantsev, M. A. Katkova, S. Y. Ketkov

{"title":"Features of the Crystal Structure of Polynuclear Metallamacrocyclic Copper (II) Complexes Containing Polycarboxylate Anions","authors":"G. S. Zabrodina, R. V. Rumyantsev, M. A. Katkova, S. Y. Ketkov","doi":"10.1134/S0022476624080158","DOIUrl":"10.1134/S0022476624080158","url":null,"abstract":"The addition of tartrate, oxalate and citrate anions during the one-pot synthesis of 12-MC-4 metallacrown based on β-alaninehydroximate ligands leads, respectively, to dimeric complex Cu10(β-alaha)8 (tartrate)2·10H2O (1) and two one-dimensional coordination polymers, Cu5(β-alaha)4Cu(oxalate)2·8H2O (2) and Cu10(β-alaha)8Cu(citrate)2·19H2O (3). According to X-ray diffraction data for 2 and 3, in the presence of oxalate and citrate anions, infinite chains containing alternating molecules of cationic copper (II) 12 –MC-4 metallacrown and polycarboxylate cuprate anion are formed in crystals. The distance between the metallacrown molecules in the crystal depends significantly on the choice of the initial polycarboxylate anion. In contrast to the oxalate and citrate anions, the dibasic tartrate guest anion does not lead to the formation of endless one-dimensional chains in the crystal. In this case, dimeric complex 1 is formed, for which short Cu–O contacts occur between neighboring 12-MC-4 metallamacrocycles.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 8","pages":"1641 - 1658"},"PeriodicalIF":1.2,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222811","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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Machine Learning Potential to Model the Diamond Phase Nucleation in Misoriented Bilayer Graphene 利用机器学习潜能为多斜双层石墨烯中的钻石相成核建模

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/S0022476624080109

M. A. Builova, S. V. Erohin, P. B. Sorokin

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The First Structural Characterization of a (mathbf{Ni(NCS)}_{mathbf{6}}^{mathbf{4}-}) Bridged Homometallic Ni(II) Chain Derived from an N3O Donor Schiff Base Ligand 由 N3O 供体希夫碱配体衍生的 $$mathbf{Ni(NCS)}_{mathbf{6}}^{mathbf{4}-}$ 桥式同金属 Ni(II) 链的首次结构表征

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/S0022476624080018

B. Chowdhury, R. Nandy, N. C. Jana, P. Brandão, A. Panja

{"title":"The First Structural Characterization of a (mathbf{Ni(NCS)}_{mathbf{6}}^{mathbf{4}-}) Bridged Homometallic Ni(II) Chain Derived from an N3O Donor Schiff Base Ligand","authors":"B. Chowdhury, R. Nandy, N. C. Jana, P. Brandão, A. Panja","doi":"10.1134/S0022476624080018","DOIUrl":"10.1134/S0022476624080018","url":null,"abstract":"Thiocyanate bridged homometallic Ni(II) chains have potential applications in areas such as molecular magnetism and spintronics due to their tunable magnetic properties. The magnetic properties of these chains are of particular interest and can lead to intriguing magnetic behaviors, such as antiferromagnetic or ferromagnetic interactions. In this context, we have successfully synthesized a (text{Ni(NCS)}_{text{6}}^{text{4}-}) bridge Ni(II) chain complex [Ni2(H2L)2(μ1,3-NCS)2(NCS)4]n∙2nCH3CN (1), derived from a tetradentate N3O donor Schiff base ligand (HL). It has been thoroughly characterized by the help of elemental analysis and IR spectroscopy. Single crystal X-ray crystallography has confirmed the geometry of the chain complexes. Both Ni1 and Ni2 centers exhibit hexa-coordination with slightly distorted octahedral geometries, and their coordination environments differ significantly (NiN2O2S2 for Ni1 and NiN6 for Ni2). Within the solid-state structure of the complex, a noteworthy two-dimensional network of hydrogen bonding is observed. The present complex showing a unique example in the realm of single thiocyanato-bridged Ni(II) chains.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 8","pages":"1477 - 1487"},"PeriodicalIF":1.2,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142227885","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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Luminescence Properties of Solid-Solutions in Sr3B2O6–YbBO3 System Sr3B2O6-YbBO3 系统固溶体的发光特性

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI: 10.1134/S0022476624080031

A. B. Kuznetsov, A. Y. Jamous, V. A. Svetlichnyi, V. S. Shevchenko, A. E. Kokh, Yu. M. Andreev, K. A. Kokh

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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 1.2 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":"10.1134/S002247662408002X","url":null,"abstract":"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":"65 8","pages":"1488 - 1501"},"PeriodicalIF":1.2,"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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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 1.2 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":"10.1134/S0022476624080067","url":null,"abstract":"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":"65 8","pages":"1531 - 1540"},"PeriodicalIF":1.2,"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}

引用次数: 0

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 1.2 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

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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 1.2 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

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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 1.2 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":"10.1134/S0022476624080092","url":null,"abstract":"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":"65 8","pages":"1576 - 1594"},"PeriodicalIF":1.2,"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