Journal of Structural Chemistry最新文献

Preparation, Crystallographic Study, and Intermolecular Interactions Exploration by Computational Means of Polyfunctional Biphenyl-Based Aromatic Compound 多官能联苯基芳香族化合物的制备、晶体学研究及分子间相互作用的计算研究

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090143

M. N. Tahir, F. Naghiyev, V. Khrustalev, M. Ashfaq, N. Dege, I. Mamedov

{"title":"Preparation, Crystallographic Study, and Intermolecular Interactions Exploration by Computational Means of Polyfunctional Biphenyl-Based Aromatic Compound","authors":"M. N. Tahir, F. Naghiyev, V. Khrustalev, M. Ashfaq, N. Dege, I. Mamedov","doi":"10.1134/S0022476626090143","DOIUrl":"10.1134/S0022476626090143","url":null,"abstract":"The condensation of the triketone with the aldehyde produces the Knoevenagel product. Then, because of the attack of the triketone carbanions to the double bond and the carbonyl group in the presence of a catalyst lead to the formation a cyclohexane derivative. Finally, as result of oxidation of the cyclohexane derivative taken place formation of the hexa-substituted benzene derivative which is a polyfunctional biphenyl-based aromatic compound. The synthesized polyfunctional biphenyl-based aromatic compound is structurally-characterized via single crystal XRD. Intramolecular O–H⋯O bonding is the main mechanism that regulates the molecular morphology. Multiple H-bonding and ring-involving interactions maintain the integrity of the crystal packing which are elaborated in details by Hirshfeld surface analysis. To determine if the channels are there or not, pore analysis is conducted. The interaction energies calculations are carried out at B3LYP/6-31G(d,p) electron level to explore the role of interaction energies in stability of the crystal packing.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 9","pages":"2046 - 2057"},"PeriodicalIF":1.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072345","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

Experimental and Quantum-Chemical Characterization of an Imidazolidin-2-Ylidene-Based Pd-PEPPSI Complex 咪唑烷-2-吡啶基Pd-PEPPSI配合物的实验与量子化学表征

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090076

E. Ertuğrul, N. Özdemir, M. E. Günay

{"title":"Experimental and Quantum-Chemical Characterization of an Imidazolidin-2-Ylidene-Based Pd-PEPPSI Complex","authors":"E. Ertuğrul, N. Özdemir, M. E. Günay","doi":"10.1134/S0022476626090076","DOIUrl":"10.1134/S0022476626090076","url":null,"abstract":"In this study, a new N-heterocyclic carbene (NHC) precursor, 1-(hexyl)-3-(2,4,6-trimethylbenzyl) imidazolium chloride (2), is synthesized and utilized to prepare a novel Pyridine-Enhanced Precatalyst Preparation Stabilization and Initiation (PEPPSI)-type palladium(II) complex (3). The structures of both the imidazolium salt and the corresponding Pd-NHC complex are extensively characterized using FTIR, 1H NMR, 13C NMR, and UV-Vis. spectroscopy. The molecular structure of 3 is further elucidated by single crystal X-ray diffraction, revealing a distorted square-planar coordination geometry around the Pd(II) center. Spectroscopic evidence, particularly the disappearance of the C2–H resonance in NMR and the red shift of the C=N stretching frequency in IR, confirmed the successful formation of the carbene-metal bond. Furthermore, quantum-chemical calculations are performed using the wB97XD/SDD level of theory to investigate the structural, electronic, and spectroscopic properties of the synthesized compounds. The theoretical results showed high consistency with the experimental data, providing a deeper understanding of the electronic environment and geometric parameters of the PEPPSI-type system.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 9","pages":"1954 - 1965"},"PeriodicalIF":1.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072373","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

Structural Study of the Interaction Product of 6-Nitro[1,2,4]Triazolo[1,5-a]Pyrimidine with 2,6-Di(tertbutyl)-4-(3-mercaptopropyl)Phenol 6-硝基[1,2,4]三唑[1,5-a]嘧啶与2,6-二（叔丁基）-4-（3-巯基丙基）苯酚相互作用产物的结构研究

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090106

P. A. Slepukhin, E. B. Gorbunov, G. L. Rusinov, E. V. Verbitskiy

引用次数: 0

Synthesis and Structure of 2,3-Diaryl-6-Methyl-7-Phenyl-3,4-Dihydro-2H-Imidazo[2,1-b][1,3,4]Thiadiazines 2,3-二芳基-6-甲基-7-苯基-3,4-二氢- 2h -咪唑[2,1-b][1,3,4]噻二嗪的合成与结构

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090131

A. V. Skorova, E. S. Khodykina, K. M. Besedina, I. G. Borodkina, D. Y. Pobedinskaya, O. P. Demidov, A. A. Kolodina

引用次数: 0

Molecular and Crystal Structure of Three Crystal Solvates of an Azaspiro[4.5]dec-7-Ene-2,9-Dione Derivative Azaspiro[4.5] dec7 - ene -2,9- dione衍生物的三种晶体溶剂化物的分子和晶体结构

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090064

A. I. Samigullina, N. M. Ivanova, K. V. Milyutin, A. N. Komogortsev

{"title":"Molecular and Crystal Structure of Three Crystal Solvates of an Azaspiro[4.5]dec-7-Ene-2,9-Dione Derivative","authors":"A. I. Samigullina, N. M. Ivanova, K. V. Milyutin, A. N. Komogortsev","doi":"10.1134/S0022476626090064","DOIUrl":"10.1134/S0022476626090064","url":null,"abstract":"The molecular and crystal structure of 2-methyl-4,14-dioxo-15-(phenylamino)-1,10-dioxa-15-azadispiro[5.0.57.36]pentadec-2-en-5-yl 1H-imidazole-1-carboxylate (1) presented in the form of three crystal solvates with toluene (1a), water (1b), and dioxane (1c) in 1:1, 1:1, and 1:1.5 ratios, respectively, is comparatively analyzed. Pyramidalization of the nitrogen atom in the pyrrolidinone ring in the dioxane solvate is shown to change the arrangement of spiro-fused rings. The crystal-forming motifs governed by classical hydrogen bonds in these three modifications differ from each other due to the effect of solvent molecules on the formation of a 3D crystal structure. The nature of the solvent determines the 3D crystal packing: toluene molecules are located in hydrophobic channel cavities, dioxane is localized in second-type channel cavities, while water molecules (donors and acceptors in X–H⋯O hydrogen bonds) are localized in zero-dimensional voids. A comprehensive analysis of noncovalent interactions in the crystals of the three forms is performed using Hirshfeld surfaces.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 9","pages":"1944 - 1953"},"PeriodicalIF":1.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072343","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

Germanium(II) and Tin(II) N-Aryloxy-β-Ketoiminate Complexes: Coordination Features and Catalytic Activity in Hydroboration Reactions 锗（II）和锡（II） n -芳氧基-β-酮亚酸盐配合物：配位特征及在硼氢化反应中的催化活性

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090027

K. V. Arsenyeva, A. V. Klimashevskaya, I. A. Yakushev, P. V. Dorovatovskii, A. V. Piskunov

引用次数: 0

Synthesis, Structural Characterization, and Thermal Analysis of Benzothiazole and Thiazole Derivatives 苯并噻唑及其衍生物的合成、结构表征及热分析

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090039

H. Martinez de Andrade Orteiro, R. Dias do Nascimento, R. Marçal Sousa, T. C. Prado de Souza, C. T. de Carvalho, J. A. Ellena, R. A. Carvalho Souza, C. de Oliveira Rezende Jr., C. G. Oliveira

{"title":"Synthesis, Structural Characterization, and Thermal Analysis of Benzothiazole and Thiazole Derivatives","authors":"H. Martinez de Andrade Orteiro, R. Dias do Nascimento, R. Marçal Sousa, T. C. Prado de Souza, C. T. de Carvalho, J. A. Ellena, R. A. Carvalho Souza, C. de Oliveira Rezende Jr., C. G. Oliveira","doi":"10.1134/S0022476626090039","DOIUrl":"10.1134/S0022476626090039","url":null,"abstract":"Benzothiazole and thiazole derivatives constitute an important class of heterocycles with wide-ranging biological and pharmacological applications. In this work, two compounds, a benzothiazole derivative (N-(6-chlorobenzo[d]thiazol-2-yl)cyclopropanecarboxamide) (1) and a thiazole derivative (N-(thiazol-2-yl)-butyramide) (2), are synthesized and characterized by FTIR, 1H and 13C{1H} NMR spectroscopy, and thermal analysis (TGA-DTA). Both compounds are also characterized by single crystal X-ray diffraction. The spectroscopic data confirmed the presence of the expected functional groups and structural features, supporting the successful synthesis and structural elucidation of the compounds. In silico ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) evaluation revealed favorable physicochemical and pharmacokinetic profiles, with both compounds satisfying Lipinski and related drug-likeness rules.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 9","pages":"1911 - 1922"},"PeriodicalIF":1.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072347","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

Supramolecular Sr(II) Complexes with Cucurbituril 瓜脲类Sr（II）超分子配合物

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090052

I. V. Andrienko, D. G. Samsonenko, E. A. Kovalenko

{"title":"Supramolecular Sr(II) Complexes with Cucurbituril","authors":"I. V. Andrienko, D. G. Samsonenko, E. A. Kovalenko","doi":"10.1134/S0022476626090052","DOIUrl":"10.1134/S0022476626090052","url":null,"abstract":"Five new supramolecular compounds containing strontium–cucurbituril complexes are synthesized: [{Sr(H2O)5}2(CB[6])]Cl4·2NH4Cl·5H2O (1), [{Sr(H2O)3Cl}3(CB[6])2]Cl3·10H2O (2), [{Sr2(H2O)10}{Sr(H2O)4Cl}2(CB[6])2]Cl6·18H2O (3), [{Sr2(H2O)9}{Sr(H2O)4Cl}2(CB[6])2]Cl6·18H2O (4), [Sr(H2O)4(dmf)(CB[6])][Sr(H2O)3(dmf)(CB[6])(H2btc)](btc)·18H2O (5). According to single crystal X-ray diffraction data, the strontium atom adopts coordination number 8 in all compounds. The crystal structures of 1-4 compounds contain cationic polymeric chains in which cucurbituril molecules alternate with mono- and/or dinuclear strontium aqua complexes. Compound 5 contains two types of cationic strontium–cucurbit[6]uril complexes: [Sr(H2O)3(dmf)(CB[6])(H2btc)]+ and [Sr(H2O)4(dmf)(CB[6])]2+. They alternate in a checkerboard fashion to form slightly corrugated layers. A noteworthy feature of the structure of 5 is that the coordinated DMF molecule is located in the inner cavity of the macrocyclic cavitand. Compounds 1-5 are characterized by single crystal X-ray diffraction, IR spectroscopy, and the elemental analysis.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 9","pages":"1934 - 1943"},"PeriodicalIF":1.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072348","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

Preservation of the Total Order of Axial X–SI and SI←N Bonds (X = F, Cl, O, N, C) in Silatrane Molecules 硅烷分子中轴向X - SI和SI←N键（X = F, Cl， O， N， C）总顺序的保存

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S0022476626090167

E. F. Belogolova

引用次数: 0

The Effect of Synthesis and Crystallization Conditions on the Compositions and Structures of Cadmium and Cobalt Dinitrobenzoate Complexes with Quinoline 合成和结晶条件对镉钴二硝基苯甲酸酯与喹啉配合物组成和结构的影响

IF 1.5 4区化学

Journal of Structural Chemistry Pub Date : 2026-09-30 DOI: 10.1134/S002247662609009X

A. V. Rogachev, M. A. Shmelev, G. A. Razgonyaeva, A. A. Sidorov, I. L. Eremenko

{"title":"The Effect of Synthesis and Crystallization Conditions on the Compositions and Structures of Cadmium and Cobalt Dinitrobenzoate Complexes with Quinoline","authors":"A. V. Rogachev, M. A. Shmelev, G. A. Razgonyaeva, A. A. Sidorov, I. L. Eremenko","doi":"10.1134/S002247662609009X","DOIUrl":"10.1134/S002247662609009X","url":null,"abstract":"The effect is investigated of the synthesis and crystallization conditions on the compositions and structures of Cd(II) complexes with anions of 3,5-dinitrobenzoic (3,5-dnb), 2,4-dinitrobenzoic (2,4-dnb) acids and quinoline (quin). Variation of solvents while maintaining a constant initial reagent ratio yields crystals of compounds with different compositions and architectures: [Cd3(quin)2(MeOH)2(3,5-dnb)6]·2quin·2MeOH (1), [Cd3(quin)2(THF)2(3,5-dnb)6] (2), [Cd2(quin)2(3,5-dnb)4]·quin·2MeCN (3), [Cd2(quin)2(H2O)2(3,5-dnb)4]n·2n(quin) (4), [Cd(quin)2(H2O)2(2,4-dnb)2]·2(quin) (5). For the comparative structural analysis of cadmium and cobalt(II) compounds, complex [Co3(MeCN)2(quin)2(3,5-dnb)6]·(6) is also synthesized. All prepared compounds are characterized by single crystal X-ray diffraction, IR spectroscopy, and the CHN- analysis. The structures and crystal packings of the synthesized complexes are examined in detail, and the key structure-forming noncovalent interactions are revealed in the crystals.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 9","pages":"1978 - 1995"},"PeriodicalIF":1.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072417","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