Journal of Structural Chemistry最新文献_第5页

Application of a Novel Symmetric Benzophenone Derivative Schiff Base in Lyotropic Media and Spectroscopic Properties 一种新型对称二苯甲酮衍生物席夫碱在溶性介质中的应用及其光谱性质

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110167

A. Suhta, S. Meral, A. A. Ağar, B. Sütay, E. M. Vazquez Lopez, U. Çoruh

{"title":"Application of a Novel Symmetric Benzophenone Derivative Schiff Base in Lyotropic Media and Spectroscopic Properties","authors":"A. Suhta, S. Meral, A. A. Ağar, B. Sütay, E. M. Vazquez Lopez, U. Çoruh","doi":"10.1134/S0022476624110167","DOIUrl":"10.1134/S0022476624110167","url":null,"abstract":"The structural and spectroscopic properties of a new –ONNO– type Schiff base were analyzed. The compound 6,6′-((1E,1′E)-(hexane-1,6-diylbis(azaneylylidene))bis(phenylmethaneylylidene))bis(3-(octyloxy) phenol) was synthesized by condensing a diamine and a ketone in tetrahydrofuran, resulting in a high yield. The symmetric Schiff base, in which both amine ends converted to the imine structure, was examined using XRD, NMR, IR and UV-Vis spectroscopies. The theoretical calculations were done successfully using DFT approach at 6-31G(d,p) basis set to investigate the properties of the title compound that cannot be studied by experimental analyses. NBO analysis was used to study hyper-conjugative interactions involving the overlap of σ or π electrons and electron density between adjacent atoms and to determine the stabilization energy. The DFT theoretical parameters and XRD experimental parameters were compared and showed good agreement. 2D fingerprint and 3D Hirshfeld surface plots were obtained to determine the intermolecular interactions. The features of the optimized structure were investigated by several analyses such: NBO, Frontier molecular orbitals, ESP, MEP and ECT which cannot be studied by theoretical methods. The UV-Vis spectroscopy was used to investigate the interaction of the synthesized benzophenone Schiff base compound with lyotropic media. The synthesized compound is significantly compatible with the prepared lyotropic medium due to its highly symmetrical and amphiphilic structure.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2295 - 2316"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761879","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

Structure of Orthophosphoric Acid Hydrates and Equilibrium Composition of the H3PO4–H2O System According to IR Spectroscopy Data and Quantum Chemical Calculations 基于红外光谱数据和量子化学计算的正磷酸水合物结构及H3PO4-H2O体系平衡组成

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110015

E. G. Tarakanova, V. D. Maiorov, I. S. Kislina

{"title":"Structure of Orthophosphoric Acid Hydrates and Equilibrium Composition of the H3PO4–H2O System According to IR Spectroscopy Data and Quantum Chemical Calculations","authors":"E. G. Tarakanova, V. D. Maiorov, I. S. Kislina","doi":"10.1134/S0022476624110015","DOIUrl":"10.1134/S0022476624110015","url":null,"abstract":"Composition, structure, energy parameters, and regions of existence of hydrate complexes formed in the H3PO4–H2O system are determined by IR spectroscopy and quantum chemical methods. It is established that dilute solutions up to the 1:5 molar component ratio contain hydrates bearing one orthophosphoric acid molecule. In solutions with H3PO4:H2O ≤ 1:6, the main structural unit is the H3PO4·6H2O complex with a completely filled first hydration shell. Concentrated solutions (1:4-1:0) contain H-bonded 2H3PO4·nH2O complexes (n = 1-8), each having a cycle of two acid molecules. Pure phosphoric acid is composed of the fragments of polymer chains made up of 2H3PO4 dimers as the chain links. Changes in the IR spectra of H3PO4–H2O solutions in the whole concentration range are explained using the calculated data for the structure of mH3PO4·nH2O hydrates.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2121 - 2134"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761839","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

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

引用次数: 0

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

引用次数: 0

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}

引用次数: 0

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}

引用次数: 0

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

引用次数: 0