Journal of Structural Chemistry最新文献_第4页

DFT Study of Lattice Dynamics and Phase Transitions of Mg2NA (A = F, Cl, Br, I) Compounds in Antichalcopyrite and Anti-LiFeO2 Structures 反黄铜矿和反lifeo2结构中Mg2NA （A = F, Cl, Br， I）化合物晶格动力学和相变的DFT研究

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-29 DOI: 10.1134/S0022476625080116

V. S. Timofeev, A. B. Gordienko

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Crystal Structures of [1,2,5]Selenadiazolo[3,4-d]Pyrimidin-7(6H-One and [1,2,5]Selenadiazolo[3,4-d]Pyrimidin-5,7(4H,6H)-Dione [1,2,5]硒二唑[3,4-d]嘧啶-7（6H- 1）和[1,2,5]硒二唑[3,4-d]嘧啶-5,7(4H,6H)-二酮的晶体结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-29 DOI: 10.1134/S0022476625080037

E. A. Radyush, I. Yu. Bagryanskaya, N. A. Semenov

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Synthesis and Structure of a Cytotoxic Complex of Copper(II) with Phenanthroline and Benzimidazole Derivatives 铜（II）与邻菲罗啉和苯并咪唑衍生物的细胞毒性配合物的合成和结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-29 DOI: 10.1134/S0022476625080050

Y. A. Golubeva, E. A. Ermakova, K. S. Smirnova, L. S. Klyushova, A. S. Potapov, E. V. Lider

{"title":"Synthesis and Structure of a Cytotoxic Complex of Copper(II) with Phenanthroline and Benzimidazole Derivatives","authors":"Y. A. Golubeva, E. A. Ermakova, K. S. Smirnova, L. S. Klyushova, A. S. Potapov, E. V. Lider","doi":"10.1134/S0022476625080050","DOIUrl":"10.1134/S0022476625080050","url":null,"abstract":"The [Cu(phendione)LBr2]·C2H5OH complex (1) is prepared by the interaction of copper(II) bromide with 1,10-phenanthroline-5,6-dione (phendione) and 1-(1H-benzamidazole-1-ylmethyl)-1H-1,2,3-benzotriazole (L). The compound is characterized by elemental analysis, powder XRD, and IR spectroscopy. It is shown by single crystal XRD that the complex is mononuclear, and the environment of its central atom is formed by two bromide anions, three nitrogen atoms of the 1,10-phenanthroline-5,6-dione chelating ligand, and the L ligand coordinated in a monodentate mode by a nitrogen atom of the benzimidazole ring. The stability of 1 in an ethanol/DMSO mixture and in a phosphate-buffered saline for 48 h is studied. The cytotoxicity of the ligands and the copper(II) complex is studied on the lung adenocarcinoma cell line (A549) and non-tumor human lung fibroblasts (MRC5). It is shown that the complex exhibits cytotoxic activity on both cell lines and exerts selective action against A549 cells.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1583 - 1591"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918509","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 Crystal Strucrures of a 1D Cobalt-Coordination Polymer Based on a Flexible Imidazole-Linked Naphthalenediimide Ligand and its Polymorphic Forms 基于咪唑-萘二亚胺柔性配体的一维钴配位聚合物的合成、晶体结构及其多态形式

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-29 DOI: 10.1134/S0022476625080098

J. K. Nath, N. Phukan, K. K. Bania

{"title":"Synthesis, and Crystal Strucrures of a 1D Cobalt-Coordination Polymer Based on a Flexible Imidazole-Linked Naphthalenediimide Ligand and its Polymorphic Forms","authors":"J. K. Nath, N. Phukan, K. K. Bania","doi":"10.1134/S0022476625080098","DOIUrl":"10.1134/S0022476625080098","url":null,"abstract":"Two polymorphs of 2,7-bis(3-(1H-imidazol-1-yl)propyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone (L) and a one-dimensional (1D) cobalt coordination polymer of L (Co-Poly) have been successfully synthesized and reported. These polymorphs were crystallized using different solvent systems-polymorph 1 in dimethylformamide (DMF) and polymorph 2 in a mixture of DMF and methanol. Their solid-state structures were determined through single crystal X-ray diffraction. These compounds were characterized with spectroscopic tools like Powder X-ray Diffraction (PXRD) and elemental analysis. Various supramolecular interactions, including C–H⋯O, C–H⋯N, and C–H⋯π interactions, were identified in both polymorphs, with additional π⋯π interactions observed in polymorph 2. In the case of the coordination polymer, the Co(II) center adopts a distorted octahedral coordination environment. The polymer is synthesized under solvothermal conditions, with its solid-state structure stabilized by intra-ligand π⋯π stacking interactions. These supramolecular interactions collectively contribute to the formation of a three-dimensional (3D) supramolecular architecture in the solid-state structures of all the compounds. Additionally, 2D-fingerprint (2D-FP) and Hirshfeld surface analysis (HSA) were employed to confirm the 2D-network-packed crystal lattice interactions. Crystal void calculations indicate that all compounds exhibit mechanical stability in the solid state.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1613 - 1629"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918568","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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Structural Features of Tetrabutylammonium Salts of bis-2-Mercaptothiazoles: Ionic Complex and One-Dimensional Hydrogen-Bonded Organic Framework 双-2-巯基噻唑四丁基铵盐的结构特征：离子配合物和一维氢键有机框架

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-29 DOI: 10.1134/S0022476625080128

V. A. Ilichev, A. F. Rogozhin, R. V. Rumyantsev, G. K. Fukin, M. N. Bochkarev

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Synthesis, Molecular and Crystal Structures of 4-Oxo-1,2-Dihydro-4H-Pyrrolo[3,2,1-ij]Quinolin-5-yl)-Substituted Nitronylnitroxyl 4-氧-1,2-二氢- 4h -吡咯[3,2,1-ij]喹啉-5-基取代硝基硝基的合成、分子结构和晶体结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-29 DOI: 10.1134/S0022476625080086

N. A. Bakuleva, B. V. Lichitskii, A. I. Samigullina, E. V. Tretyakov

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Magnetic Properties of the Iron-Doped LiBa12(BO3)7F4 Fluoroborate (LBBF) 铁掺杂LiBa12(BO3)7F4氟硼酸锂（LBBF）的磁性能

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-29 DOI: 10.1134/S0022476625080190

E. V. Korotaev, T. B. Bekker, A. V. Davydov, L. V. Miroshnichenko, A. D. Fedorenko

{"title":"Magnetic Properties of the Iron-Doped LiBa12(BO3)7F4 Fluoroborate (LBBF)","authors":"E. V. Korotaev, T. B. Bekker, A. V. Davydov, L. V. Miroshnichenko, A. D. Fedorenko","doi":"10.1134/S0022476625080190","DOIUrl":"10.1134/S0022476625080190","url":null,"abstract":"Magnetic properties of iron-doped LBBF samples are quite complex. Along with the paramagnetic component, magnetic susceptibility contains also the ferromagnetic contribution. The ratio of these components depends nonlinearly on the concentration of introduced iron, and so also do the effective magnetic moment of the iron ion and the Weiss constant that are determined by analysing the paramagnetic component of magnetic susceptibility. Changes in the magnetic properties of the studied compounds are accompanied by changes in the structure of 2p lines of X-ray photoelectron spectra of iron, whereas lines of other elements maintain their structure and energy positions. The main reasons of changes in magnetic properties with increasing iron concentration include changes in the space group in which the compounds crystallize, changes in the oxidation state of iron from 3+ to 2+, formation of superparamagnetic clusters, and isolation of an impurity phase for iron concentrations higher than 0.3 wt.%. Compounds with iron concentrations below 0.3 wt.%, crystallizing in the Pbam space group, exhibit more interesting properties. They are characterized by a larger ferromagnetic contribution and a larger effective magnetic moment of the paramagnetic center compared with the samples containing from 0.3 wt.% to 1 wt.% of iron and crystallizing in the P42bc space group, similarly to the initial LBBF.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1743 - 1765"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918571","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, and Properties of REE Nitrate Complexes with a Nitrosonium Cation 含亚硝基离子的稀土硝酸盐配合物的合成、晶体结构和性能

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-29 DOI: 10.1134/S0022476625080141

A. A. Vorobyova, S. I. Troyanov, M. M. Baitemirov, G. D. Chistyakov, V. E. Goncharenko, A. A. Krainyukov, K. V. Zakharov, A. I. Boltalin, K. A. Lysenko, I. V. Morozov

{"title":"Synthesis, Crystal Structure, and Properties of REE Nitrate Complexes with a Nitrosonium Cation","authors":"A. A. Vorobyova, S. I. Troyanov, M. M. Baitemirov, G. D. Chistyakov, V. E. Goncharenko, A. A. Krainyukov, K. V. Zakharov, A. I. Boltalin, K. A. Lysenko, I. V. Morozov","doi":"10.1134/S0022476625080141","DOIUrl":"10.1134/S0022476625080141","url":null,"abstract":"Nitrate REE complexes with a nitrosonium cation (NO)3[Ln2(NO3)9] Ln = La (1), Ce (2), Eu (3), Gd (4), Tb (5), Dy (6)); (NO)2[Ln(NO3)5], Ln = Er (8), Tm (9), Yb (10), Y (11); Na(NO)[Y(NO3)5] (12), Na(NO)[Y(NO3)5] (13), and NO[Ho(NO3)4] (14) are prepared by the crystallization from nitric-acid solutions and structurally characterized by XRD. Depending on the REE radius, the following different coordination polyhedra and types of structures can formed: 3D anionic framework with a [LnO12] (Ln = La–Dy) icosahedral polyhedron; island structures with a [LnO10] (Ln = Er–Y) tetradodecahedron, and 1D chains in the case of holmium with an environment responding to a bicapped tetragonal antiprism. In 1-14, NO+ participates in quite strong N⋯O and O⋯O interactions c nitrate groups. The influence of lanthanide compression on the geometry of complex polyhedra is discussed; features of NO+ coordination are considered. It is shown on the example of 3, 6, 10 that thermolysis leads to consecutive formation of anhydrous nitrates, LnONO3 oxonitrates, and REE oxides. The magnetic susceptibility study of 8 revealed no noticeable deviations from paramagnetic behavior.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1678 - 1691"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918565","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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Novel Benzoylthiourea Derivative N-((4-iodophenyl)carbamothioyl)Benzamide: Synthesis, Characterization, Molecular Modeling and Investigation of Antibacterial Activity 新型苯甲酰硫脲衍生物N-（（4-碘苯基）氨基甲酰基）苯甲酰胺的合成、表征、分子模拟及抗菌活性研究

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-29 DOI: 10.1134/S0022476625080153

E. Kalem, N. K. Kinaytürk, Ş. Aşkar, T. Yeşilkaynak, E. Ağar, F. M. Emen

{"title":"Novel Benzoylthiourea Derivative N-((4-iodophenyl)carbamothioyl)Benzamide: Synthesis, Characterization, Molecular Modeling and Investigation of Antibacterial Activity","authors":"E. Kalem, N. K. Kinaytürk, Ş. Aşkar, T. Yeşilkaynak, E. Ağar, F. M. Emen","doi":"10.1134/S0022476625080153","DOIUrl":"10.1134/S0022476625080153","url":null,"abstract":"A novel thiourea derivative N-((4-iodophenyl)carbamothioyl)benzamide (HL) was synthesized and characterized via FTIR, UV-Vis, 1H NMR and 13C NMR spectroscopic techniques and elemental analysis techniques. Using density functional theory, quantum chemical calculations of compounds isolated in the ground state at the B3LYP level were performed with the basis of LanL2DZ tuned in the gas phase. The assignment of vibration bands was carried out by performing potential energy distribution analysis. Spectroscopic data were compared both experimentally and theoretically. Energy gap, ionization potential, electron affinity and electronegativity values were calculated using boundary molecular orbitals. Analysis of single crystal X-ray diffraction data was used to obtain the crystal structure of HL. The crystal system of HL is monoclinic, the space group is C2/c, and the crystal parameters are Z = 8, a = 20.3605(15) Å, b = 16.2946(12) Å, c = 10.8646(8) Å. In addition, the thermal properties of HL were examined with the TG/DTG/DTA simultaneous system. The antibacterial activity of HL against ESBL E. coli and MRSA was studied by disc diffusion and broth microdilution tests. In the disc diffusion test, the 1.5 mg/disc dose of HL did not show antibacterial activity against ESBL E.coli and MRSA. On the other hand, in the microdilution test, the MIC value of HL against ESBL E.coli and MRSA were calculated as 12.5 mg/mL and the MBC value as 25 mg/mL.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1692 - 1707"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918566","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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Verification of the Experimental Equilibrium Structure of 3,4-Dicyanofuroxan and 3-Cyano-4-Aminofuroxan Molecules by MP2 and CCSD(T) Methods 用MP2和CCSD(T)方法验证3,4-二氰呋喃和3-氰-4-氨基呋喃分子的实验平衡结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-08-29 DOI: 10.1134/S0022476625080189

D. M. Kovtun, Z. G. Bazhanova, I. F. Shishkov, Y. I. Tarasov

{"title":"Verification of the Experimental Equilibrium Structure of 3,4-Dicyanofuroxan and 3-Cyano-4-Aminofuroxan Molecules by MP2 and CCSD(T) Methods","authors":"D. M. Kovtun, Z. G. Bazhanova, I. F. Shishkov, Y. I. Tarasov","doi":"10.1134/S0022476625080189","DOIUrl":"10.1134/S0022476625080189","url":null,"abstract":"The equilibrium (re) structure of 3-cyano-4-aminofuroxan (3,4-CAFO) and 3,4-dicyanofuroxan (3,4-DCFO) molecules is determined for the first time by combined QC calculations using post-Hartree–Fock methods (MP2, CCSD(T)) with cc-pVXZ (X = T, Q) basis sets up to the CCSD(T)/cc-pVQZ level of theory. The CCSD(T) single-reference approximation is applied using the Lee–Taylor criterion (<0.02). Theoretical and experimental values of geometric re-parameters of these molecules in the gas phase are compared. QC calculations (CCSD(T)) generally agree with the experimental re-structure of these molecules determined by gas phase electron diffraction (GED). Discrepancies between the values of theoretical and experimental parameters in 3,4-DCFO (4 distances) and 3,4-CAFO (2 distances and 3 angles) molecules are several times higher than the available statistics (CCSD(T)) and the reported experimental errors. The revealed systematic inconsistencies between theoretical and experimental values of some bond lengths and bond angles make these molecules interesting objects for theoretical and experimental structural studies in order to obtain refined geometric re-parameters of furoxan compounds and to accumulate the statistics of re-structures reproduction using high-level quantum chemical methods. When solving the structural inverse problem (IP), it is desirable that balanced molecular models and optimization strategies are selected and applied on a competitive basis.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1730 - 1742"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918569","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