Journal of Structural Chemistry最新文献_第8页

Synthesis and Single Crystal X-Ray Diffraction Studies of 7-(methylsulfanyl)-3-Nitro[1,2,4]triazolo[5,1-c][1,2,4]Triazin-4(1H)-One and its Different Salts 7-（甲基磺胺基）-3-硝基[1,2,4]三唑[5,1-c][1,2,4]三嗪-4(1H)- 1及其不同盐类的合成与单晶x射线衍射研究

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060028

A. Yu. Petrov, N. V. Slovesnova, A. V. Baklykov, I. A. Litvinov, A. V. Rybakova, V. S. Gaviko, D. S. Kopchuk, G. V. Zyryanov, V. L. Rusinov

引用次数: 0

Unraveling Se⋯O Noncovalent Interactions in Pyridinium-Fused Diselenazolium Perchlorate and Perrhenate Salts: X-Ray and QTAIM Investigation 在吡啶-熔融高氯酸二氮唑和高氯酸盐中揭示Se⋯O非共价相互作用：x射线和QTAIM研究

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060090

A. A. Sapronov, A. S. Kubasov, A. S. Novikov, A. G. Tskhovrebov

{"title":"Unraveling Se⋯O Noncovalent Interactions in Pyridinium-Fused Diselenazolium Perchlorate and Perrhenate Salts: X-Ray and QTAIM Investigation","authors":"A. A. Sapronov, A. S. Kubasov, A. S. Novikov, A. G. Tskhovrebov","doi":"10.1134/S0022476626060090","DOIUrl":"10.1134/S0022476626060090","url":null,"abstract":"This study explores the structural and electronic properties of two novel pyridinium-fused 1,2,4-diselenazolium salts containing aryl substituents and either perchlorate or perrhenate anions. Single crystal X-ray diffraction analysis reveals that the bicyclic heterocycles exhibit non-planar geometries, with the two selenium atoms displaying distinct coordination environments: a T-shaped geometry for Se1 and a bent geometry for Se2. In the solid state, these compounds form supramolecular dimers driven by multicenter Se⋯O chalcogen bonding interactions between the cationic core and the oxoanions. Theoretical investigations using Density Functional Theory and Quantum Theory of Atoms in Molecules topological analysis confirm the nature of these noncovalent contacts. The estimated interaction energies for the Se⋯O contacts range from 0.9 kcal/mol to 4.1 kcal/mol, characterizing them as purely noncovalent, attractive bonding interactions. These findings provide additional insights into the directional chalcogen bonding capabilities of diselenium-containing heterocycles, expanding their potential utility in anion recognition and crystal engineering.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1318 - 1326"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357874","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

Halides-Promoted Construction and Assembly of Copper Nanoclusters Capped by Bulky Zwitterionic Ligands 卤化物促进大体积两性离子配体覆盖的铜纳米团簇的构建和组装

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060156

J. -W. Jia, Z. Ren, P. Luo, Z. Kong, Z. -Y. Wang, X. -Y. Dong

{"title":"Halides-Promoted Construction and Assembly of Copper Nanoclusters Capped by Bulky Zwitterionic Ligands","authors":"J. -W. Jia, Z. Ren, P. Luo, Z. Kong, Z. -Y. Wang, X. -Y. Dong","doi":"10.1134/S0022476626060156","DOIUrl":"10.1134/S0022476626060156","url":null,"abstract":"Surface-passivating agents are pivotal in determining the structures and associated properties of monolayer-protected metal nanoclusters (NCs). Herein, by utilizing bulky zwitterionic sulfur-containing ligands, namely (C6H5)3PCH2CH2CH2SNaBr (NaL∙Br) and along with halides-induced tactics, we isolated two novel copper NCs Cu14L6Br12Cl2 (1), Cu15L6BrI14 (2) as well as an assembly compound [Cu16.5L6Br16.5]n (3). X-ray diffraction analysis reveals that compound 3 is formed through the assembly of two infinite 1D chains, composed of monomers Cu14L6Br14 and Cu16L6Br16 respectively. Compounds 1, 2 and the monomers of 3 possess similar Cu12S6X6 arrangement (X = Cl, Br and I), and all three compounds demonstrate reversible luminescence thermochromic behaviors. The study enriches the structure of zwitterionic ligand-protected copper NCs, and elucidates the regulatory role of halides in modulating structures.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1399 - 1408"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357832","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 Structure of Mixed-Anionic Europium Compounds with Anions of 3-Thiophenecarboxylic and Benzoic or Pentafluorobenzoic Acids 以3-噻吩羧酸和苯甲酸或五氟苯甲酸为阴离子的混合阴离子铕化合物的合成和结构

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060144

G. A. Razgonyaeva, M. A. Shmelev, A. S. Chistyakov, A. A. Bovkunova, A. A. Anisimov, A. A. Sidorov, I. L. Eremenko

{"title":"Synthesis and Structure of Mixed-Anionic Europium Compounds with Anions of 3-Thiophenecarboxylic and Benzoic or Pentafluorobenzoic Acids","authors":"G. A. Razgonyaeva, M. A. Shmelev, A. S. Chistyakov, A. A. Bovkunova, A. A. Anisimov, A. A. Sidorov, I. L. Eremenko","doi":"10.1134/S0022476626060144","DOIUrl":"10.1134/S0022476626060144","url":null,"abstract":"3-Thiophenecarboxylate (tio)-benzoate (bz) and 3-thiophenecarboxylate-pentafluorobenzoate (pfb) europium compounds [Eu(EtOH)2(tio)0.9(bz)2.1]n (1) and [Eu2(EtOH)2(H2O)2(tio)2(pfb)4]·2H(tio) (2) characterized by a polymeric and a molecular structure, respectively, are prepared. The [Eu2(phen)2(tio)1.5(bz)4.5] (3) and [Eu2(phen)2(tio)2(pfb)4] (4) molecular compounds are prepared using 1,10-phenanthroline (phen) as the N-donor ligand. It is shown that anion positions in the 3-thiophenecarboxylatebenzoate compounds 1 and 3 are occupied both by tio– and bz– anions with different occupancies, whereas all anion positions in 3- thiophenecarboxylate-pentafluorobenzoate compounds 2 and 4 are unequivocally determined. The obtained compounds are characterized by XRD, IR spectroscopy, and CHN analysis. The structure and crystal packing of the complexes is analyzed in detail.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1385 - 1398"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357864","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

Electronic Structure and XPS Valence Electron Band Analysis of Ce2O3 Ce2O3的电子结构及XPS价电子带分析

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0022476626060041

Yu. A. Teterin, M. V. Ryzhkov, K. I. Maslakov, A. Yu. Teterin, S. N. Kalmykov, V. G. Petrov

{"title":"Electronic Structure and XPS Valence Electron Band Analysis of Ce2O3","authors":"Yu. A. Teterin, M. V. Ryzhkov, K. I. Maslakov, A. Yu. Teterin, S. N. Kalmykov, V. G. Petrov","doi":"10.1134/S0022476626060041","DOIUrl":"10.1134/S0022476626060041","url":null,"abstract":"The structure of the X-ray photoelectron spectrum (XPS) of Ce2O3 valence electrons is analyzed in the range from 0 eV to ~50 eV with taking into account the structures of XPS spectra of core electrons and the results of the relativistic discrete variation calculation of the electronic structures of (text{CeO}_{7}^{11-}) and (text{Ce}_{16}text{O}_{53}^{58-}) clusters (C3ν), which reflect the nearest environment of cerium in Ce2O3. Based on the experimental comparison of the structures of valence and core electron spectra, many-body processes are shown to contribute much less to the structure of the valence electron spectrum than the formation of outer and inner valence molecular orbitals (MOs). It is found that in the Ce2O3 valence region, occupied Ce 4f electron states arise at 1.4 eV. Atomic orbitals (AOs) of Ce 5p electrons participate in the formation of not only inner valence but also outer valence MOs (OVMOs). The large contribution into the OVMO formation is made by occupied Ce 5p1/2,3/2 and O 2s AOs. The composition and order of these MOs is determined in the energy range from 0 eV to ~50 eV, and the quantitative MO scheme was constructed for the (text{CeO}_{7}^{11-}) cluster (C3ν). This scheme is needed not only to understand the nature of the chemical bond in Ce2O3, but also to solve the complicated structures of other X-ray (emission, absorption, etc.) spectra of the considered oxide.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 6","pages":"1245 - 1259"},"PeriodicalIF":1.5,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357871","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, Structural Characterization, in Silico ADME Approach and Thermal Analysis of (Z)-2-(5-bromo-2-oxoindolin-3-ylidene)-N-R-Hydrazinecarbothioamide (Z)-2-（5-溴-2-氧吲哚-3-酰基）- n- r - hydrazinecbothioamide的合成、结构表征及热分析

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-06-09 DOI: 10.1134/S002247662605001X

T. C. Prado de Souza, R. A. Carvalho Souza, J. A. Ellena, W. Guerra, C. Teodoro de Carvalho, C. G. Oliveira

{"title":"Synthesis, Structural Characterization, in Silico ADME Approach and Thermal Analysis of (Z)-2-(5-bromo-2-oxoindolin-3-ylidene)-N-R-Hydrazinecarbothioamide","authors":"T. C. Prado de Souza, R. A. Carvalho Souza, J. A. Ellena, W. Guerra, C. Teodoro de Carvalho, C. G. Oliveira","doi":"10.1134/S002247662605001X","DOIUrl":"10.1134/S002247662605001X","url":null,"abstract":"Two thiosemicarbazone derivatives, named (Z)-2-(5-bromo-2-oxoindolin-3-ylidene)-N-methyl-hydrazinecarbothiamide (1) and (E)-2-(5-bromo-2-oxoindolin-3-ylidene)-N-phenyl-hydrazinecarbothiamide (2), are synthesized by the reaction between bromoisatin and the corresponding thiosemicarbazides (methyl or phenyl) under acid catalysis. The reactions are carried out under reflux, leading to products with analytical purity and yields of 85.44% (1) and 84.73% (2). Both compounds are characterized by FTIR, 1H and 13C{1H} NMR spectroscopy, and thermal analysis (TGA-DTA). The TGA-DTA results revealed high thermal stability up to approximately 260 °C, with decomposition occurring in three main steps influenced by the substituent group. Additionally, compound 1 is characterized by single crystal X-ray diffraction. Spectroscopic data confirm the expected functional groups and structural features, supporting the successful synthesis and structural elucidation of two bromoisatin-derived thiosemicarbazones.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"975 - 986"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196354","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, Structures and Urease Inhibition Studies of Copper(II) and Zinc(II) Complexes Derived from N’-(4-bromo-2-hydroxybenzylidene)-4-Hydroxybenzohydrazide N ' -（4-溴-2-羟基苄基）-4-羟基苯并酰肼铜（II）和锌（II）配合物的合成、结构及脲酶抑制研究

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-06-09 DOI: 10.1134/S0022476626050094

N. Wang, Y. -M. Liu, X. -Y. Qiu

引用次数: 0

Synthesis and Structure of Two New Metal-Organic Frameworks: [Cd3(bdc)2.4(2-Ibdc)0.6(DMF)4] and [Cd(2-Ibdc)(bipy)]·1.2(DMF) 两种新型金属有机骨架[Cd3(bdc)2.4(2-Ibdc)0.6(DMF)4]和[Cd(2-Ibdc)(bipy)]·1.2（DMF）的合成与结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-06-09 DOI: 10.1134/S0022476626050045

A. S. Zaguzin, M. A. Bondarenko, A. V. Zaitsev, N. A. Korobeinikov, R. V. Redkin, E. A. Pilyukova, S. A. Adonin

引用次数: 0

Synthesis, Crystal Structure, and π–π-Stacking Interactions in a Complex of Zinc(II) Chloride with Methylene Blue 氯化锌（II）与亚甲基蓝配合物的合成、晶体结构及π- π-堆积相互作用

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-06-09 DOI: 10.1134/S0022476626050197

V. K. Sabirov, M. X. Kadirova

引用次数: 0

Metal-Organic Framework of Cd(II) with 2-Iodoterephthalic Acid: Synthesis and Structural Features 镉（II）与2-碘对苯二甲酸的金属-有机骨架：合成及结构特征

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2026-06-09 DOI: 10.1134/S0022476626050033

M. A. Bondarenko, A. S. Zaguzin, N. A. Korobeynikov, R. V. Redkin, E. A. Pilyukova, A. V. Zaitsev, I. V. Korolkov, S. A. Adonin

引用次数: 0