Journal of Structural Chemistry最新文献_第9页

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 1.2 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":"10.1134/S0022476624060143","url":null,"abstract":"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":"65 6","pages":"1262 - 1276"},"PeriodicalIF":1.2,"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 1.2 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 1.2 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":"10.1134/S0022476624060040","url":null,"abstract":"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":"65 6","pages":"1100 - 1113"},"PeriodicalIF":1.2,"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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Retraction Note to: MIXED-LIGAND COORDINATION POLYMERS: STRUCTURAL DIVERSITY AND PROTECTIVE EFFECT ON CARDIAC ARREST INDUCED BY ANESTHESIA VIA INDUCING Sirt1 PATHWAY 撤稿说明：混合韧带配位聚合物：结构多样性和通过诱导 Sirt1 通路对麻醉引起的心肌梗死的保护作用

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-06-28 DOI: 10.1134/S002247662405024X

Q. -S. Xiao, G. -Z. Ren, J. -J. Li, H. Yin, H. Yu, G. Liu

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Retraction Note to: TWO Cu(II)-BASED COORDINATION POLYMERS: STRUCTURAL DIVERSITY AND TREATMENT ACTIVITY AGAINST NEONATAL SEPSIS BY ENHANCING THE ANTIBACTERIAL RESPONSE OF THE IMMUNE SYSTEM 撤稿说明：两种基于铜(II)的配位聚合物：结构多样性和通过增强免疫系统的抗菌反应来对抗新生儿败血症的治疗活性

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-06-28 DOI: 10.1134/S0022476624050251

J. Qiu, X. -X. Wang, X. Gong, W. -X. Zhang

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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 1.2 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 1.2 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":"10.1134/S002247662405007X","url":null,"abstract":"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":"65 5","pages":"929 - 945"},"PeriodicalIF":1.2,"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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Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Supramolecular and Computational Investigation of the (E)-4-Methoxy-2-(((2-methoxy-5-(trifluoromethyl) phenyl)imino)methyl)Phenol Compound (E)-4-甲氧基-2-(((2-甲氧基-5-(三氟甲基)苯基)亚氨基)甲基)苯酚化合物的合成、晶体结构、Hirshfeld 表面分析、超分子和计算研究

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-06-28 DOI: 10.1134/S0022476624050081

H. Ozsanlı, O. Sımsek, O. R. Yılmaz, C. Cıcek, E. Agar, U. Coruh, E. M. Vazquez-Lopez

{"title":"Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Supramolecular and Computational Investigation of the (E)-4-Methoxy-2-(((2-methoxy-5-(trifluoromethyl) phenyl)imino)methyl)Phenol Compound","authors":"H. Ozsanlı, O. Sımsek, O. R. Yılmaz, C. Cıcek, E. Agar, U. Coruh, E. M. Vazquez-Lopez","doi":"10.1134/S0022476624050081","DOIUrl":"10.1134/S0022476624050081","url":null,"abstract":"Crystallographic features of the synthesized compound (E)-4-methoxy-2-(((2-methoxy-5-(trifluoromethyl) phenyl)imino)methyl)phenol are investigated with the Hirshfeld surface analysis and X-ray diffraction (XRD). The stability of the crystal packing primarily stems from N–H⋯O and C–H⋯O bonding interactions, further fortified by offset π⋯π stacking interactions. To delve into the supramolecular arrangement, the Hirshfeld surface analysis is conducted, shedding light on the intricacies of the crystal packing. The structure of the synthesized compound is determined through the single crystal XRD analysis, revealing its crystallization within the triclinic crystal system, space group (Pbar{1}). The supramolecular assembly is explored by the Hirshfeld surface analysis, and the supramolecular geometric features of the title compound involve the compact arrangement of title molecules with each other. The dispersion energy properties are examined through studies on the interaction energy and energy frameworks.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 5","pages":"946 - 957"},"PeriodicalIF":1.2,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141526254","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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Study of Electronic Structure and Simulation of Molecular Rearrangements of MOCVD Precursors to Predict Their Thermal Stability Upon Evaporation on the Example of Heteroleptic Copper(II) Complexes 以异性铜（II）配合物为例，研究 MOCVD 前驱体的电子结构和分子重排模拟，以预测其蒸发时的热稳定性

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-06-28 DOI: 10.1134/S0022476624050044

N. A. Kryuchkova, A. I. Stadnichenko, E. V. Korotaev, V. V. Krisyuk

{"title":"Study of Electronic Structure and Simulation of Molecular Rearrangements of MOCVD Precursors to Predict Their Thermal Stability Upon Evaporation on the Example of Heteroleptic Copper(II) Complexes","authors":"N. A. Kryuchkova, A. I. Stadnichenko, E. V. Korotaev, V. V. Krisyuk","doi":"10.1134/S0022476624050044","DOIUrl":"10.1134/S0022476624050044","url":null,"abstract":"An approach for predicting stability of organometallic precursors during evaporation for chemical vapor deposition is considered on the example of isostructural heteroleptic copper complexes [Cu(acac)(hfac)]2 (1) and [Cu(ki)(hfac)]2 (2). The electron density distribution in binuclear molecules of 1 and 2 is studied by the density functional theory (DFT) and X-ray photoelectron spectroscopy (XPS). It is established that the highest occupied molecular orbitals (HOMOs) and the lowest unoccupied molecular orbitals (LUMOs) of these complexes are characterized by the same composition and structure, their metal–ligand bonds and bridging Cu–O bonds in dimers have close energies, and their donor and central atoms have equal charges. It is shown that the differences between resistances of the studied heteroleptic complexes to the disproportionation upon condensed-phase heating, leading to the formation of homoleptic complexes, are determined by the kinetics of the process. We propose a mechanism of thermally activated ligand-exchange reaction as a series of rearrangements of dimeric complexes in crystals. It is shown from the calculated ΔE and ΔG values that 2 is thermally more stable than 1 due to the presence of an energy barriers it encounters at each stage of the process.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 5","pages":"895 - 906"},"PeriodicalIF":1.2,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141526332","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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A One-Pot Microwave Green Synthesis of Pyrrolo[1,2-C]Imidazole-1-One Analogs and Structural Studies 吡咯并[1,2-C]咪唑-1-酮类似物的一锅微波绿色合成及结构研究

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-06-28 DOI: 10.1134/S0022476624050159

N. Kumari, S. Kumar, V. A. Desai, D. B. Patel, A. Sharon

引用次数: 0