Journal of Structural Chemistry最新文献_第9页

Properties of Molecular Electron Density Functionals 分子电子密度泛函的性质

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110118

B. K. Novosadov

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Synthesis and Structures of 5-(2,4-Dichlorophenyl)-1,3,4-Oxadiazole-2-Thione Alkyl Derivatives and Estimation of the Aromaticity of the Oxadiazole Ring 5-（2,4-二氯苯基）-1,3,4-恶二唑-2-硫酮烷基衍生物的合成、结构及恶二唑环芳香性的评价

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110179

R. Ya. Okmanov, U. S. Makhmudov, A. A. Ziyaev, T. T. Toshmurodov, B. Tashkhodzhaev, A. G. Eshimbetov, Kh. U. Khodjaniyazov

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A Probe Molecule Based on 1,3,4-Oxadiazole Constructed for Crystal Structure Analysis and Sn4+ Identification 基于1,3,4-恶二唑的探针分子用于晶体结构分析和Sn4+鉴定

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S002247662411012X

Y. Zhou, S. -Y. Feng, D. -H. Zhang

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Experimental Studies of Schiff Base (E)-4-Methoxy-2-(((2-Phenoxyphenyl)Imino)-Methyl) Phenol Compound with Various Spectroscopic Methods 希夫碱（E)-4-甲氧基-2-（（2-苯氧基）亚氨基）-甲基）苯酚化合物的光谱研究

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110076

E. Güzel, U. Coruh, N. Duteanu, C. Cicek, E. Agar, E. M. Vazquez Lopez, M. Yavuz

{"title":"Experimental Studies of Schiff Base (E)-4-Methoxy-2-(((2-Phenoxyphenyl)Imino)-Methyl) Phenol Compound with Various Spectroscopic Methods","authors":"E. Güzel, U. Coruh, N. Duteanu, C. Cicek, E. Agar, E. M. Vazquez Lopez, M. Yavuz","doi":"10.1134/S0022476624110076","DOIUrl":"10.1134/S0022476624110076","url":null,"abstract":"Schiff-based compounds, which represent an important class in the field of organic compounds, form the basis of this research article. This research article aims to investigate the synthesized compound (E)-4-methoxy-2-(((2-phenoxyphenyl) imino) methyl) phenol using experimental methods. FTIR, UV-Vis, 13C and 1H nuclear magnetic resonance (NMR) spectroscopy and X-ray diffraction methods were used to elucidate the structural properties of the compound synthesized at the end of chemical processes. The structure solution was carried out from the data obtained as a result of X-ray analysis. According to these results, one of the two compounds in the asymmetric cell completed their formation in the enol-imine form and the other in the keto-amine form. This structural situation, which is rare in the literature, was supported and explained by FTIR, 13C and 1H NMR spectroscopy studies. According to the results obtained as a result of UV-Vis spectroscopy, the structure revealed that the enol-imine form was dominant. The reasons for this situation were explained.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2187 - 2197"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761785","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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Processes of Coating Formation by Pulsed MOCVD in the ZrO2–HfO2 System ZrO2-HfO2体系中脉冲MOCVD涂层形成过程

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110027

R. A. Shutilov, E. A. Maksimovskii, P. S. Popovetskii, I. V. Korolkov, A. A. Gismatulin, I. K. Igumenov

{"title":"Processes of Coating Formation by Pulsed MOCVD in the ZrO2–HfO2 System","authors":"R. A. Shutilov, E. A. Maksimovskii, P. S. Popovetskii, I. V. Korolkov, A. A. Gismatulin, I. K. Igumenov","doi":"10.1134/S0022476624110027","DOIUrl":"10.1134/S0022476624110027","url":null,"abstract":"The ZrO2–HfO2 oxide films are prepared by pulsed chemical vapor deposition using volatile organometallic precursors. It is shown that the morphology, thickness, and uniformity of the resulting coatings are affected by the mode of reaction space organization. A 360 nm thick oxide coating is obtained by introducing the precursor vapor and the reactant gas into the reactor through an earlier elaborated system of separate reaction components supply. The atomic force microscopy data show that the resulting surface is almost smooth and has an arithmetic average roughness of a few nanometers. Current-voltage and capacitance-voltage characteristics of the obtained ZrO2–HfO2 oxide coatings are studied. It is noted that the breakdown electric field is almost independent of the oxide coating thickness (0.1-0.48 MV/cm) in the interval of 225-325 nm. The breakdown electric field increases as the oxide film thickness increases from 325 nm to 360 nm. The dependence of the dielectric constant on the oxide film thickness is determined from the measured capacitance-voltage characteristics of the obtained ZrO2–HfO2 films. It is shown that this dependence depends linearly on the film thickness.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2135 - 2142"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761840","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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W5Br12·BiBr3 Cluster Phases with Different Crystal Structures 不同晶体结构的W5Br12·BiBr3簇相

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110155

M. A. Mikhaylov, T. S. Sukhikh, T. Ya. Guselnikova, A. R. Tsygankova, E. E. Kleiman, M. N. Sokolov

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Crystal-Chemical Study of two Fluorinated Scandium(III) Complexes 两种氟化钪配合物的晶体化学研究

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110088

A. V. Sartakova, A. M. Makarenko, N. V. Kuratieva, K. V. Zherikova

{"title":"Crystal-Chemical Study of two Fluorinated Scandium(III) Complexes","authors":"A. V. Sartakova, A. M. Makarenko, N. V. Kuratieva, K. V. Zherikova","doi":"10.1134/S0022476624110088","DOIUrl":"10.1134/S0022476624110088","url":null,"abstract":"An XRD study is conducted at 150(2) K for two complexes: tris-(1,1-difluoroacetylacetonato)scandium(III) ([Sc(dfac)3]) and tris-(5,5,6,6,6-pentafluorohexane-2,4-dionato)scandium(III) ([Sc(5Fac)3]). Crystal data for C15H15F6O6Sc: Pbca space group, a = 15.5725(3), b = 13.8414(3), c = 17.2587(3) Å, V = 3720.03(13) Å3, Z = 8; for C18H12F15O6Sc: (Pbar{1}) space group, a = 12.2258(5), b = 13.0513(5), c = 15.6120(6) Å, α = 86.740(1), β = 88.605(1), γ = 81.479(1)°, V = 2459.29(17) Å3, Z = 4. Both structures are composed of neutral molecules, the metal atom coordinates six oxygen atoms of three β-diketone ligands. The Sc–O distances vary from 2.074(3) Å to 2.093(3) Å in [Sc(dfac)3] and from 2.069(3) Å to 2.118(3) Å in [Sc(5Fac)3]. The molecules in the crystals of both compounds are connected only Van der Waals interactions and form a pseudo-layered structure with a hexagonal molecular arrangement inside the layer. The shortest Sc⋯Sc distances are 7.673(1) Å in [Sc(dfac)3] and 7.4359(9) Å and 7.4007(9) Å in [Sc(5Fac)3]. The analysis of Hirshfeld surfaces shows that H⋯H, F⋯H, and F⋯F are the main intermolecular contacts in the packing of these complexes. A comparison with known tris-β-diketonate scandium complexes is performed, and the influence of the structure and the nature and number of intermolecular interactions in the crystals of the studied compounds on their thermal properties is analyzed.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2198 - 2209"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761784","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 New Type of Precursors for Gas Phase Deposition of Nanostructured Coatings 一种新型气相沉积纳米结构涂层前驱体

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110039

I. K. Igumenov, V. V. Lukashov, K. A. Kovalenko, M. M. Syrokvashin, P. E. Plyusnin, A. V. Ishchenko, R. A. Shutilov

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Synthesis and Structure of Ag(I) Complexes with Tris(3,5-Dimethylpyrazol-1-yl)Methane and β-Diketones 三（3,5-二甲基吡唑-1-基）甲烷与β-二酮配合物的合成与结构

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110180

E. S. Vikulova, T. S. Sukhikh, A. C. Barysheva, S. E. Varvarinskaya, I. Y. Ilyin, O. G. Shakirova, N. B. Morozova

{"title":"Synthesis and Structure of Ag(I) Complexes with Tris(3,5-Dimethylpyrazol-1-yl)Methane and β-Diketones","authors":"E. S. Vikulova, T. S. Sukhikh, A. C. Barysheva, S. E. Varvarinskaya, I. Y. Ilyin, O. G. Shakirova, N. B. Morozova","doi":"10.1134/S0022476624110180","DOIUrl":"10.1134/S0022476624110180","url":null,"abstract":"The possibility of forming molecular Ag(I) complexes with tris(3,5-dimethylpyrazol-1-yl)methane (HC(3,5-Me2pz)3) and fluorinated β-diketones (hexafluoroacetylacetone (Hhfac) and trifluoroacetylacetone (Htfac)) is tested to expand the library of potential precursors for the chemical vapor deposition of Ag containing materials. It is established that the interaction of HC(3,5-Me2pz)3 with silver β-diketonates leads to the formation of [Ag{HC(3,5-Me2pz)3}2]+ cationic complexes. At the same time, a stable desired product [Ag{HC(3,5-Me2pz)3}hfac] (L = hfac) was isolated and characterized. The structures of [Ag{HC(3,5-Me2pz)3}2](tfac) and as series of solvates [Ag{HC(3,5-Me2pz)3}(hfac)]·½THF and [Ag{HC(3,5-Me2pz)3}2](L)Solvx (L = hfac, Solv = Et2O (x = ¼), C7H8 (x = ½), CHCl3 (x = 1); L = tfac, Solv = THF (x = 1)) are determined by XRD. Structures of the cationic and molecular complexes are compared with those of related compounds.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2327 - 2344"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761904","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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DFT Study of the Possibility of Delivering Antiviral Drugs Using Chitosan 壳聚糖传递抗病毒药物可能性的DFT研究

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110192

I. N. Nurgaliev, N. Zh. Burkhanova

{"title":"DFT Study of the Possibility of Delivering Antiviral Drugs Using Chitosan","authors":"I. N. Nurgaliev, N. Zh. Burkhanova","doi":"10.1134/S0022476624110192","DOIUrl":"10.1134/S0022476624110192","url":null,"abstract":"Drug transport to specific areas of the body is accomplished by drug delivery systems. Components of these systems are often biodegradable and bioabsorbable polymers. The elaboration of effective drug delivery methods can, along with the search for new drugs, significantly enhance the development of corresponding therapeutic strategies. In the present work, the possibility of utilizing chitosan to deliver antiviral drugs is studied using the density functional theory (DFT, B3LYP-D3(BJ)/6-311+G(d,p)). The energies of frontier molecular orbitals and fundamental DFT indices are calculated, densities of electronic states are analyzed. The results indicate that medicinal compounds are adsorbed on chitosan by H-bonds, and the strongest bond energy between chitosan and ivermectin B1b is –34.83 kcal/mol. The analysis of reactivity descriptors for the interaction of chitosan with hydroquinone, chloroquine, and hydroxychloroquine reveals specific interactions indicating that these complexes are not stable. In view of the chitosan compatibility with the human body, its non-toxicity, and the possibility to control the release of medicinal compounds due to such factors as pH, solubility, and ionic strength, we propose to use this compound as a system for the delivery of medicinal compounds.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2345 - 2357"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761880","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