Journal of Structural Chemistry最新文献_第8页

Synthesis and Structure of Copper(II) Complexes with N-[(E)-[2-(p-Tolylsulfonylamino)Phenyl]Methyleneamino]Pyridine-4-Carboxamide 铜与N-[(E)-[2-（对苯基磺酰基）苯基]亚氨基]吡啶-4-羧基酰胺配合物的合成与结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-07-01 DOI: 10.1134/S0022476625060046

A. A. Shiryaeva, V. G. Vlasenko, A. S. Burlov, Y. V. Koshchienko, B. V. Chal’tsev, Y. V. Zubavichus

{"title":"Synthesis and Structure of Copper(II) Complexes with N-[(E)-[2-(p-Tolylsulfonylamino)Phenyl]Methyleneamino]Pyridine-4-Carboxamide","authors":"A. A. Shiryaeva, V. G. Vlasenko, A. S. Burlov, Y. V. Koshchienko, B. V. Chal’tsev, Y. V. Zubavichus","doi":"10.1134/S0022476625060046","DOIUrl":"10.1134/S0022476625060046","url":null,"abstract":"Three new Cu(II) complexes based on N-[(E)-[2-(p-tolylsulfonylamino)phenyl]methyleneamino]pyridine-4-carboxamide (H2L) are prepared. The Cu(II) complexes are characterized by elemental analysis and IR spectroscopy. It was established that the synthesis in a DMF:methanol (1:1) solution using Cu(CH3 COO)2·H2O yields a complex polymer whose structure was determined by single-crystal XRD. The HL ligand is coordinated in a tridentate manner to the Cu(II) ion in the complex polymer via the deprotonated nitrogen atom of the tosylamino group, the azomethine nitrogen atom, and the hydrazone oxygen. The fourth bond is due to the coordination of the pyridine nitrogen of the neighbouring molecule and leads to the formation of zigzag polymer chains. Also, one DMF molecule is axially coordinated to the Cu(II) ion, and another one is located inside the unit cell as a solvate. The synthesis in the same solution using CuCl2 or Cu(ClO4)2·6H2O yields mononuclear CuLX complexes (X = Cl, ClO4).","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 6","pages":"1162 - 1169"},"PeriodicalIF":1.4,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145160649","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 Analysis of the Structure of a Trinuclear Complex of Cobalt(II) Benzoate with 1,4-Diaza-1,3-Butadiene Ligand Mes-DAD 苯甲酸钴- 1,4-二氮杂-1,3-丁二烯三核配合物Mes-DAD的合成及结构分析

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-07-01 DOI: 10.1134/S002247662506006X

V. A. Bushuev, D. S. Yambulatov, S. A. Nikolaevskii, N. V. Gogoleva, M. A. Kiskin, I. L. Eremenko

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Crystal and Electronic Structures of a Chain Vanadium Selenoiodide [V3Se12I2]I3·1/4I2 链型硒化钒[V3Se12I2]I3·1/4I2的晶体和电子结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-07-01 DOI: 10.1134/S0022476625060010

R. R. Galiev, V. Y. Komarov, S. G. Kozlova, S. B. Artemkina, V. E. Fedorov

{"title":"Crystal and Electronic Structures of a Chain Vanadium Selenoiodide [V3Se12I2]I3·1/4I2","authors":"R. R. Galiev, V. Y. Komarov, S. G. Kozlova, S. B. Artemkina, V. E. Fedorov","doi":"10.1134/S0022476625060010","DOIUrl":"10.1134/S0022476625060010","url":null,"abstract":"A crystal of the [V3Se12I2]I3·1/4I2 vanadium selenoiodide is prepared by a reaction of vanadium, selenium, and iodine at 240 °C. According to the single-crystal XRD data (P21/c space group, a = 19.1162(7) Å, b = 13.6844(5) Å, c = 18.1423(6) Å, β = 90.663(2)°, V = 4745.6(3) Å3, T = 150 K, Z = 8), the [V3Se12I2]I3·1/4I2 structure contains positively charged ([{{text{V}}_{3}}text{S}{{text{e}}_{12}}{{text{I}}_{2}}]_{infty }^{+}) chains composed of {V3I(Se2)3(Se2I)} linear groups with V⋯V distances of 2.98 Å. The groups are interconnected by μ-(Se2) and μ-(Se2I) bridging ligands (one at a time) with a larger V⋯V distance of 3.74 Å. The [V3Se12I2]I3·1/4I2 structure is characterized by the presence of a Se–Se–I ligand connecting vanadium atoms by the μ-Se2-κ2,κ1 type. The calculated bandgap of 0.78 eV indicates that the vanadium selenoiodide possesses semiconducting properties. The crystal structure of [V3Se12I2]I3·1/4I2 is discussed; the electronic structure and stability of this compound are calculated.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 6","pages":"1111 - 1121"},"PeriodicalIF":1.4,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145160504","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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Study of Spectroscopic (FTIR and UV-Vis) and Theoretical Calculations on (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)Methanamine (E)- n-（4-甲氧基苯基）-1-（5-硝基-2-（胡椒碱-1-基）苯基）甲胺的光谱（FTIR和UV-Vis）研究及理论计算

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-07-01 DOI: 10.1134/S0022476625060113

H. Özşanli, S. N. Aygün, U. Çoruh, S. Gümüş, E. Ağar

{"title":"Study of Spectroscopic (FTIR and UV-Vis) and Theoretical Calculations on (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)Methanamine","authors":"H. Özşanli, S. N. Aygün, U. Çoruh, S. Gümüş, E. Ağar","doi":"10.1134/S0022476625060113","DOIUrl":"10.1134/S0022476625060113","url":null,"abstract":"In this study, the structure of the new Schiff base (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)methanimine was investigated using experimental methods such as X-ray single crystal analysis, UV-Vis, and FTIR spectroscopy. NBO analysis, the FTIR, and UV-Vis calculations were theoretically carried out with the help of B3LYP/DFT. Additionally, the optical properties were investigated through DFT calculations, and the experimental UV-Vis spectrum was related to the HOMO–LUMO transitions. Apart from this, the volecular electrostatic surface potential and determination of thermodynamic properties for the title compound were done at the same level of theoretical approach. The structural state and crystal packing of the compound were also analyzed by three-dimensional Hirshfeld surfaces, and two-dimensional fingerprint maps. It was observed that crystallization occurs in the monoclinic system with the P21/n space group, along with intermolecular hydrogen bonds between C6–H6⋯O1. The π⋯π interactions detected in the molecule are present only between the R1 and R2 rings, while the most significant contribution to crystal packing comes from H⋯H interactions. Additionally, remarkable stabilization is provided by the highest hyperconjugative interaction between the intramolecular donor LP(1)N1 and the acceptor O1–O2.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 6","pages":"1243 - 1261"},"PeriodicalIF":1.4,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145160508","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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Lithium and Chromium Complexes of a Bulky Guanidinate – Synthesis and Structure 大体积胍基酸锂铬配合物的合成与结构

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-07-01 DOI: 10.1134/S0022476625060071

S. Qayyum, A. Noor

{"title":"Lithium and Chromium Complexes of a Bulky Guanidinate – Synthesis and Structure","authors":"S. Qayyum, A. Noor","doi":"10.1134/S0022476625060071","DOIUrl":"10.1134/S0022476625060071","url":null,"abstract":"Insertion of a bulky carbodiimide, ArN=C=NAr (Ar = C6H3iPr2-2,6) into the Li–N bond of LiN[CH(CH3)2]2 in THF and subsequent extraction with hexane leads to lithium guanidinate complex, [Li{ArNC(NiPr2)NAr}(THF)] (1). Salt metathesis reaction between equimolar ratios of 1 and CrCl2 in THF and extraction with hexane resulted in a mono(guanidinate) chloride-bridged dimeric chromium complex, [Cr{ArNC(NiPr2)NAr}(µ-Cl)]2 (2). X-ray analysis confirms 1 to be monomeric in which guanidinate ligand shows η1 and η3 coordination through one of the N atoms and an arene moiety. In complex 2 guanidinate ligand adopts η2 coordination mode, thus Cr atom is four-coordinated with distorted square planar geometry. Extraction of chromium with ether instead leads to an “ate” complex, [Cr{ArNC(NiPr2)NAr}(µ-Cl)2Li(THF)2] (3). Hirshfeld surface analysis indicated that H⋯H interactions and H⋯C/C⋯H H-bonding were the two main contributors to the intermolecular interactions in the solid state.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 6","pages":"1191 - 1200"},"PeriodicalIF":1.4,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145160672","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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Theoretical Calculation of the Electronic Structure of the (mathbf{AcO}_{mathbf{8}}^{mathbf{12}-}) Cluster (mathbf{AcO}_{mathbf{8}}^{mathbf{12}-})团簇电子结构的理论计算

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-07-01 DOI: 10.1134/S0022476625060149

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

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Interpretation of the Structure–Glass Transition Temperature Relationship for Organic Homopolymers with the Use of Increment, Random Forest, and Density Functional Theory Methods 用增量、随机森林和密度泛函理论方法解释有机均聚物的结构-玻璃化转变温度关系

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050208

N. V. Ulitin, G. R. Shadrina, V. I. Anisimova, I. S. Rodionov, A. A. Baldinov, Ya. L. Lyulinskaya, K. A. Tereshchenko, D. A. Shiyan

{"title":"Interpretation of the Structure–Glass Transition Temperature Relationship for Organic Homopolymers with the Use of Increment, Random Forest, and Density Functional Theory Methods","authors":"N. V. Ulitin, G. R. Shadrina, V. I. Anisimova, I. S. Rodionov, A. A. Baldinov, Ya. L. Lyulinskaya, K. A. Tereshchenko, D. A. Shiyan","doi":"10.1134/S0022476625050208","DOIUrl":"10.1134/S0022476625050208","url":null,"abstract":"The prediction of structural glass transition temperatures (Tg) of organic homopolymers is considered using the increment method and the quantitative structure–property relationship (QSPR) model based on the random forest algorithm. The increment method enables the calculation of the polymer glass transition temperature based on the monomer link structure: Tg = A/(B + C). The QSPR model demonstrates the accuracy of predicting Tg through parameters A, B, and C - R2 = 0.85. To interpret the physical meaning of A, B, and C parameters their correlation with quantum chemical descriptors is analyzed. A characterizes the Van der Waals volume of the repeating link of the organic homopolymer and weak intermolecular interactions. B shows a significant correlation with the electronic properties of monomer links of polymers, which indicates its relationship with both weak and strong intermolecular interactions. C characterizes the molecular packing coefficient and demonstrates the inverse dependence on the B parameter.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"1095 - 1109"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161009","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 Characterization of Ruthenium Complexes Assembled with 1,1-Diphenyl-2-Propyn-1-Ol and o-Carborane Dichalcogenolato Ligands 1,1-二苯基-2-丙基-1-醇和邻碳硼烷二氯基配体组装钌配合物的合成与表征

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S002247662505018X

J. R. Hu, J. H. Wang, J. S. Liu

{"title":"Synthesis and Characterization of Ruthenium Complexes Assembled with 1,1-Diphenyl-2-Propyn-1-Ol and o-Carborane Dichalcogenolato Ligands","authors":"J. R. Hu, J. H. Wang, J. S. Liu","doi":"10.1134/S002247662505018X","DOIUrl":"10.1134/S002247662505018X","url":null,"abstract":"Two novel complexes, (p-cymene)Ru(E2C2B10H9)(Ph2C(OH)CCH2), designated as I (E = S) and II (E = Se), are successfully synthesized and characterized using NMR, IR, MS, and elemental analysis techniques. X-ray structural analysis is performed on complex I, which crystallizes in monoclinic system, space group P21/c with a = 11.6648(12) Å, b = 16.9404(17) Å, c = 15.6876(17) Å, β = 101.7490(10), C27H36B10ORuS2, Mr = 649.85, V = 3035.0(5) Å3, Dc = 1.422 g/cm3, Z = 4, F(000) = 1328, µ(MoKα) = 0.677 mm–1, R = 0.0505 and ωR = 0.0793 for 3206 observed reflections (I > 2σ(I)). Structural analysis indicates the coordination of C=C bonds, formation of C–S bonds, and B-substitution at B3 within the o-carborane cage, resulting in the formation of a Ru–B bond. Furthermore, the ruthenium atom coordinated to p-cymene complies with the 18-electron rule.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"1061 - 1069"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161012","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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First Example of a Coordination Polymer Based on a Tetrahedral Cluster Cyano Complex of Re, Ag(I), bpy 基于Re， Ag(I)， bpy的四面体簇氰基配合物的配位聚合物的第一个例子

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S0022476625050026

A. V. Ermolaev, H. -Y. Li, B. -G. An, Y. V. Mironov

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Cosolvent Caused Homochiral Recognition of Carboxylic Acids Based on 3,5-Biaryl-2,3-Dihydro-5H-Thiazolo[3,2-a]Pyrimidines in the Crystals of Mg+2 and Ca+2 Complexes Mg+2和Ca+2配合物晶体中基于3,5-二芳基-2,3-二氢- 5h -噻唑[3,2-a]嘧啶的助溶剂对羧酸的同手性识别

IF 1.4 4区化学

Journal of Structural Chemistry Pub Date : 2025-06-02 DOI: 10.1134/S002247662505004X

A. A. Kozhikhov, A. S. Agarkov, M. Mailyan, L. V. Frantsuzova, O. A. Lodochnikova, S. E. Solovieva, I. S. Antipin

{"title":"Cosolvent Caused Homochiral Recognition of Carboxylic Acids Based on 3,5-Biaryl-2,3-Dihydro-5H-Thiazolo[3,2-a]Pyrimidines in the Crystals of Mg+2 and Ca+2 Complexes","authors":"A. A. Kozhikhov, A. S. Agarkov, M. Mailyan, L. V. Frantsuzova, O. A. Lodochnikova, S. E. Solovieva, I. S. Antipin","doi":"10.1134/S002247662505004X","DOIUrl":"10.1134/S002247662505004X","url":null,"abstract":"Complexes based on two structurally related carboxylic acids and 3,5-biaryl-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidines are prepared, their crystal structure is studied. Though not isostructural, the complexes are fundamentally formed in the same way. The metal cation (magnesium or calcium) is coordinated by solvent molecules at six positions. Most of the positions are occupied by the major solvent molecules, while their smaller part is occupied by the cosolvent molecules (water in the magnesium complex and ethylene glycol in the calcium complex). Solvent molecules form the first coordination sphere of the magnesium cation, thus forming the “cationic core”. The fact that the first coordination sphere of the metal contains “defective” sites occupied by cosolvent molecules is a factor determining the subsequent asymmetric growth of the complex. Namely, the second coordination sphere formed from carboxylic acid anions via primary O–H⋯O hydrogen bonds contains two ligands of the same configuration on the opposite side from the cosolvent molecule.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 5","pages":"911 - 920"},"PeriodicalIF":1.4,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161017","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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