Journal of Structural Chemistry最新文献_第2页

Effect of the Configurational Entropy on the Relaxation Behavior of Multicomponent Perovskites: PbSc1/5In1/5Nb1/5Ta1/5Zr1/5O3 and PbSc1/7In1/7Nb1/7Ta1/7Ti1/7Zr1/7Sn1/7O3 构型熵对多组分钙钛矿弛化行为的影响：PbSc1/5In1/5Nb1/5Ta1/5Zr1/5O3和PbSc1/7In1/7Nb1/7Ta1/7Ti1/7Zr1/7Sn1/7O3

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090088

O. Yu. Grapenko, I. G. Sheptun, A. A. Zabolotnyi, V. A. Burumov, A. I. Nikolenkov, V. G. Vlasenko, I. V. Lisnevskaya

{"title":"Effect of the Configurational Entropy on the Relaxation Behavior of Multicomponent Perovskites: PbSc1/5In1/5Nb1/5Ta1/5Zr1/5O3 and PbSc1/7In1/7Nb1/7Ta1/7Ti1/7Zr1/7Sn1/7O3","authors":"O. Yu. Grapenko, I. G. Sheptun, A. A. Zabolotnyi, V. A. Burumov, A. I. Nikolenkov, V. G. Vlasenko, I. V. Lisnevskaya","doi":"10.1134/S0022476626090088","DOIUrl":"10.1134/S0022476626090088","url":null,"abstract":"The relationship is studied between the configurational entropy, the number of cations in the B-sublattice, and the parameters of the relaxor dielectric response in high-entropy perovskites PbSc1/5In1/5Nb1/5Ta1/5Zr1/5O3 (PSINTZ) and PbSc1/7In1/7Nb1/7Ta1/7Ti1/7Zr1/7Sn1/7O3 (PSINTTZS). The ceramic samples are synthesized by the solid-phase method. According to the powder X-ray diffraction data and Rietveld refinement, both compounds are found to crystallize at room temperature in the cubic structure (space group (Pmbar{3}m)) with unit cell parameters a of 4.10711(9) Å and 4.08191(10) Å for PSINTZ and PSINTTZS respectively. It is shown that an increase in the number of cations in the B-sublattice, which is accompanied by an increase in the configurational entropy, significantly changes in the relaxor behavior: the temperature of the dielectric permittivity maximum shifts toward higher temperatures (355 K → 400 K), the degree of phase transition diffuseness increases (γ = 1.7 → 1.81), and the activation energy of the relaxation process decreases. The dielectric response is described by the Curie – Weiss law and the Vogel – Fulcher relationship, indicating the presence of thermally activated dynamics of polar nanoregions. The obtained results suggest that the increase in the configurational entropy and the associated cationic disorder contribute to the weakening of correlations between the polar nanoregions and enhance their mobility. Furthermore, the control of the number of cations in the B-sublattice and the configurational entropy is an effective tool for the targeted tuning of relaxor properties in high-entropy perovskites.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 9","pages":"1966 - 1977"},"PeriodicalIF":1.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072342","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

Synthesis and Crystal Structures of 2-(3-bromo-2-hydroxybenzylidene)Hydrazine-1-Carbothioamide and Its Copper(II) and Cobalt(III) Complexes with Urease Inhibition 2-（3-溴-2-羟基苄基）肼-1-碳硫酰胺及其具有脲酶抑制作用的铜（II）和钴（III）配合物的合成和晶体结构

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090040

Y. -L. Li, C. Luo, H. -L. Zhou, Y. -Q. Gu, Z. -L. You

{"title":"Synthesis and Crystal Structures of 2-(3-bromo-2-hydroxybenzylidene)Hydrazine-1-Carbothioamide and Its Copper(II) and Cobalt(III) Complexes with Urease Inhibition","authors":"Y. -L. Li, C. Luo, H. -L. Zhou, Y. -Q. Gu, Z. -L. You","doi":"10.1134/S0022476626090040","DOIUrl":"10.1134/S0022476626090040","url":null,"abstract":"Thiosemicarbazones have broadly biological activities in pharmaceutical and medicinal chemistry. In this work, a new Schiff base compound derived from thiosemicarbazone, 2-(3-bromo-2-hydroxybenzylidene)- hydrazine-1-carbothioamide (HL), is synthesized and characterized by NMR spectra. Reaction of HL with copper(II) chloride and cobalt(II) chloride, respectively in ethanol afforded two new complexes [CuClL] (1) and [CoL2]Cl·EtOH·H2O (2). Both HL and the complexes have been determined by single crystal X-ray diffraction. There are two independent molecules in the asymmetric unit of HL. The Cu atom in the mononuclear copper(II) complex 1 is in square planar coordination. The Co atom in the mononuclear cobalt(III) complex 2 is in octahedral coordination. HL coordinates to the metal ions through phenolate oxygen, imine nitrogen and thiocarbonyl sulfur atoms. Inhibitory effect of HL and the complexes on Jack bean urease is assayed. The copper(II) complex has the most effective activity (IC50 = 0.2 ± 0.1 μmol/L).","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 9","pages":"1923 - 1933"},"PeriodicalIF":1.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072419","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

The Use of Reference Points in Measuring Unit Cell Parameters of Single Crystals on Current Diffractometers. X-Ray Diffraction Characterization of Bi12GeO20 参考点在电流衍射仪测量单晶晶胞参数中的应用。Bi12GeO20的x射线衍射表征

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090179

S. A. Gromilov

{"title":"The Use of Reference Points in Measuring Unit Cell Parameters of Single Crystals on Current Diffractometers. X-Ray Diffraction Characterization of Bi12GeO20","authors":"S. A. Gromilov","doi":"10.1134/S0022476626090179","DOIUrl":"10.1134/S0022476626090179","url":null,"abstract":"An original method is proposed for measuring the unit cell parameters of single crystals on commercial laboratory diffractometers using an external standard. At the first stage, a reference reflection of the standard and the 2θD detector position angle are selected. When a polycrystalline standard is used, data are collected in the Debye – Scherrer geometry, a plot of the intensity versus the X coordinate is constructed, and the position of the Kα1 component is determined. In the case of a single crystal standard, its orientation is first determined relative to the goniometer axes (standard UB matrix), after which the φ and ω angles are calculated, which are required to bring the selected reflection to the equatorial circle, and ω scanning is performed. In both cases, the X and 2θD values, together with the theoretical reflection position, characterize the reference point. For the single crystal under study, its orientation is determined relative to the goniometer axes (standard UB matrices), and the φ and ω angles are calculated, which are required to bring the selected reflection to the equatorial circle. During the ω scanning, the detector is set at the 2θD angle such that the peak positions are brought as close as possible to the reference point. Then difference ΔX, along with difference in detector positions Δ2θD, are taken into account when calculating the diffraction angle. In all cases, the correction for sample eccentricity is applied. The proposed method is tested on a Si single crystal, using the polycrystalline certified reference material CeO2 – SRM 674b as the external standard. The X-ray diffraction certification is performed for the promising single crystal standard Bi12GeO20: a= 10.1455(2) Å, space group I23, relative measurement error 1.7·10–5.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 9","pages":"2077 - 2087"},"PeriodicalIF":1.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072368","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 Structures of Salts of Diacidic 1,4-Diazabicyclo[2.2.2]Octan-N,N'-Dioxide with Halogen-Containing Anions 含卤素阴离子的二酸性1,4-重氮双环[2.2.2]辛烷-N，N'-二氧化盐的晶体结构

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090015

K. D. Abasheeva, P. A. Demakov, V. P. Fedin

引用次数: 0

Unexpected Formation of (1H-tetrazol-5-yl)Urea from Cyanuric Triazide and Crystal Structure of Its Cadmium(II) and Manganese(II) Complexes 三氮化氰脲意外生成（1h -四唑-5-基）尿素及其镉（II）和锰（II）配合物的晶体结构

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090180

P. Wang, D. I. Pavlov, V. V. Pavlova, Y. Sun, A. S. Potapov

引用次数: 0

A Quantum Chemical DFTB Study of Curcumin Adsorption on Polycaprolactone and Collagen Surfaces 姜黄素在聚己内酯和胶原表面吸附的量子化学DFTB研究

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090118

Y. I. Ivankova, K. Y. Kotyakova, P. B. Sorokin, L. Y. Antipina

引用次数: 0

Reactivity of Germanium(II) Imide toward o-Methoxyphenyl Isoselenocyanate, Iodine, and Hydrogen 锗（II）亚胺对邻甲氧基苯异硒氰酸酯、碘和氢的反应性

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S002247662609012X

V. A. Melnikova, R. S. Anisimov, G. K. Fukin, V. A. Dodonov

{"title":"Reactivity of Germanium(II) Imide toward o-Methoxyphenyl Isoselenocyanate, Iodine, and Hydrogen","authors":"V. A. Melnikova, R. S. Anisimov, G. K. Fukin, V. A. Dodonov","doi":"10.1134/S002247662609012X","DOIUrl":"10.1134/S002247662609012X","url":null,"abstract":"Reactivity of the dimeric germanium(II) imide [H,MeArNGe]2 as a platform for preparing 6π biradicaloid systems via oxidative addition transformations is investigated. Treatment of [H,MeArNGe]2 with o-methoxyphenyl isoselenocyanate at 110 °C does not afford the expected 1,4-oxidation product; instead, it leads to the formation of a selenium-containing product [(H,MeArNGe)2Se]2 (1) (80% yield), in which two molecules of the parent complex are bridged by two Se atoms to form a Ge2Se2 ring. The transformation proceeds asymmetrically and corresponds to 2e– oxidation at one Ge center. Reaction with I2 (1-2 equiv) yields doubly- (2) and tetraiodinated (3) complexes (up to 88%) and clearly demonstrates the possibility of multielectron (up to 4e–) transformations preserving the Ge2N2 core. The structures of all products are confirmed by XRD, IR, and NMR spectroscopy (for soluble samples). No reaction with H2 is observed experimentally even at 80 atm and 70 °C. DFT calculations indicate that the process is kinetically prohibited (ΔG ≈ +5.0 kcal/mol; barrier: ~62.0 kcal/mol) and that the 1,4-adducts are thermodynamically less favorable than the 1,1-isomers (ΔGiso(1,1 → 1,4) = 21.3-53.6 kcal/mol). Additionally, products 1-3 are found to exhibit no luminescence, in contrast to the parent complex.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 9","pages":"2021 - 2033"},"PeriodicalIF":1.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072391","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 of a Binuclear Lanthanum(III) Complex Containing Urea and a Hexa(isothiocyanato)Chromate(III) Anion 含尿素和六（异硫氰酸酯）铬酸盐（III）阴离子的双核镧（III）配合物的晶体结构

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090155

A. A. Shubina, T. N. Orlova, V. A. Tafeenko, L. A. Aslanov

引用次数: 0

Erratum to: Preparation, Crystallographic Characterization, Synthon Investigation and Hirshfeld Surface Analysis of 4-bromobenzamide and its Cocrystals with Phenylacetic Acid and 2,3-Dibromosuccinic Acid 4-溴苯甲酰胺及其与苯乙酸和2,3-二溴琥珀酸共晶的制备、晶体学表征、合成研究和Hirshfeld表面分析

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-04 DOI: 10.1134/S0022476626080202

R. Wu, S. Jin, R. Hong, H. Hong, Y. Ni, Z. Jiao, C. Liang, Z. Li, R. Gao, D. Wang

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Synthesis, Structure, and Thermal Decomposition of the Dysprosium Cationic Complex with Ferrocene Phosphine Oxide and Tricarbonyliron Sorbate Ligands 二茂铁氧化膦和山梨酸三羰基铁配体的镝阳离子配合物的合成、结构和热分解

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-04 DOI: 10.1134/S0022476626080019

P. S. Koroteev, A. B. Ilyukhin, K. A. Babeshkin, S. S. Shapovalov

{"title":"Synthesis, Structure, and Thermal Decomposition of the Dysprosium Cationic Complex with Ferrocene Phosphine Oxide and Tricarbonyliron Sorbate Ligands","authors":"P. S. Koroteev, A. B. Ilyukhin, K. A. Babeshkin, S. S. Shapovalov","doi":"10.1134/S0022476626080019","DOIUrl":"10.1134/S0022476626080019","url":null,"abstract":"The 3d–4f heterometallic complex [Dy((η4-sba)Fe(CO)3)2(DppfO2)2]Cl·8EtOH·H2O (Hsba is sorbic acid CH3(CH=CH)2CO2H; DppfO2 is Fe(η5-C5H4P(O)Ph2)2) is obtained by the interaction of DyCl3·6H2O, sorbic acid iron, tricarbonyland 1,1′-bis-(diphenylphosphinoxido)ferrocene in the presence of triethylamine in the organic medium and is structurally characterized. Its structure is composed of complex cations in which the Dy3+ ion is chelated by four organoiron ligands of two types [(η4-sba)Fe(CO)3]– and DppfO2, with two chiral carboxylatex ligands being present in each cation as one enantiomer. The structure also contains centrosymmetric associates {Cl·H2O·8EtOH}2 formed by hydrogen bonds. Themolysis of the complex is analyzed by thermal gravimetry and differential scanning calorimetry and is found to yield a mixture of FePO4, DyPO4, and Dy2O3.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 8","pages":"1661 - 1671"},"PeriodicalIF":1.5,"publicationDate":"2026-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148903346","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