Journal of Structural Chemistry最新文献_第6页

Synthesis and Structure of Ag(I) Complexes with Tris(3,5-Dimethylpyrazol-1-yl)Methane and β-Diketones 三（3,5-二甲基吡唑-1-基）甲烷与β-二酮配合物的合成与结构

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110180

E. S. Vikulova, T. S. Sukhikh, A. C. Barysheva, S. E. Varvarinskaya, I. Y. Ilyin, O. G. Shakirova, N. B. Morozova

{"title":"Synthesis and Structure of Ag(I) Complexes with Tris(3,5-Dimethylpyrazol-1-yl)Methane and β-Diketones","authors":"E. S. Vikulova, T. S. Sukhikh, A. C. Barysheva, S. E. Varvarinskaya, I. Y. Ilyin, O. G. Shakirova, N. B. Morozova","doi":"10.1134/S0022476624110180","DOIUrl":"10.1134/S0022476624110180","url":null,"abstract":"The possibility of forming molecular Ag(I) complexes with tris(3,5-dimethylpyrazol-1-yl)methane (HC(3,5-Me2pz)3) and fluorinated β-diketones (hexafluoroacetylacetone (Hhfac) and trifluoroacetylacetone (Htfac)) is tested to expand the library of potential precursors for the chemical vapor deposition of Ag containing materials. It is established that the interaction of HC(3,5-Me2pz)3 with silver β-diketonates leads to the formation of [Ag{HC(3,5-Me2pz)3}2]+ cationic complexes. At the same time, a stable desired product [Ag{HC(3,5-Me2pz)3}hfac] (L = hfac) was isolated and characterized. The structures of [Ag{HC(3,5-Me2pz)3}2](tfac) and as series of solvates [Ag{HC(3,5-Me2pz)3}(hfac)]·½THF and [Ag{HC(3,5-Me2pz)3}2](L)Solvx (L = hfac, Solv = Et2O (x = ¼), C7H8 (x = ½), CHCl3 (x = 1); L = tfac, Solv = THF (x = 1)) are determined by XRD. Structures of the cationic and molecular complexes are compared with those of related compounds.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2327 - 2344"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761904","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

DFT Study of the Possibility of Delivering Antiviral Drugs Using Chitosan 壳聚糖传递抗病毒药物可能性的DFT研究

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110192

I. N. Nurgaliev, N. Zh. Burkhanova

{"title":"DFT Study of the Possibility of Delivering Antiviral Drugs Using Chitosan","authors":"I. N. Nurgaliev, N. Zh. Burkhanova","doi":"10.1134/S0022476624110192","DOIUrl":"10.1134/S0022476624110192","url":null,"abstract":"Drug transport to specific areas of the body is accomplished by drug delivery systems. Components of these systems are often biodegradable and bioabsorbable polymers. The elaboration of effective drug delivery methods can, along with the search for new drugs, significantly enhance the development of corresponding therapeutic strategies. In the present work, the possibility of utilizing chitosan to deliver antiviral drugs is studied using the density functional theory (DFT, B3LYP-D3(BJ)/6-311+G(d,p)). The energies of frontier molecular orbitals and fundamental DFT indices are calculated, densities of electronic states are analyzed. The results indicate that medicinal compounds are adsorbed on chitosan by H-bonds, and the strongest bond energy between chitosan and ivermectin B1b is –34.83 kcal/mol. The analysis of reactivity descriptors for the interaction of chitosan with hydroquinone, chloroquine, and hydroxychloroquine reveals specific interactions indicating that these complexes are not stable. In view of the chitosan compatibility with the human body, its non-toxicity, and the possibility to control the release of medicinal compounds due to such factors as pH, solubility, and ionic strength, we propose to use this compound as a system for the delivery of medicinal compounds.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2345 - 2357"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761880","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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Formation of Binuclear Platinum(III) Sulphates in Sulphic Acid Solutions of Platinum(IV) Compounds 双核铂（III）硫酸盐在铂（IV）化合物的硫酸溶液中的形成

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110052

P. A. Tkachenko, I. A. Baidina, V. Yu. Komarov, S. N. Berdyugin, S. V. Tkachev, D. B. Vasilchenko

{"title":"Formation of Binuclear Platinum(III) Sulphates in Sulphic Acid Solutions of Platinum(IV) Compounds","authors":"P. A. Tkachenko, I. A. Baidina, V. Yu. Komarov, S. N. Berdyugin, S. V. Tkachev, D. B. Vasilchenko","doi":"10.1134/S0022476624110052","DOIUrl":"10.1134/S0022476624110052","url":null,"abstract":"The ({{({{text{H}}_{3}}text{O})}_{2}}[text{Pt}_{2}^{text{III}}{{(text{S}{{text{O}}_{4}})}_{4}}{{({{text{H}}_{2}}text{O})}_{2}}]cdot 4{{text{H}}_{2}}text{O}) compound (1) is isolated by keeping sulfuric acid solutions of the [PtIV(H2O)2(OH)4] platinum hydroxide with an addition of 18-crown-6-ether. The structure of 1 (C2/c, a = 20.276(1) Å, b = 7.5844(5) Å, c = 13.8876(9) Å; β = 113.466(4)°; V = 1959.0(2) Å3; Z = 4) is determined by XRD and is shown to be formed by binuclear anionic platinum(III) aquasulfate complexes (containing bridging sulfate ligands and axial aqualigands), hydronium cations, and water molecules. The ({{({{text{H}}_{3}}text{O})}_{2}}[text{Pt}_{2}^{text{III}}{{(text{S}{{text{O}}_{4}})}_{4}}{{({{text{H}}_{2}}text{O})}_{2}}]) (2) compound, containing no solvate water molecules, is prepared from a solution of the (Bu4N)2[PtIV(NO3)6] salt in strong sulfuric acid. The structure of 2 (P21, a = 7.4384(7) Å, b = 13471(1) Å, c = 7.566(1) Å; β = 101.419(4)°; V = 743.1(1) Å3; Z = 2), containing no solvate water molecules, is determined by XRD. The substances are characterized by Raman and NMR spectroscopy methods. The geometry of the ({{[text{Pt}_{2}^{text{III}}{{(text{S}{{text{O}}_{4}})}_{4}}{{({{text{H}}_{2}}text{O})}_{2}}]}^{2-}}) anion is additionally calculated by the DFT method; the optimized model agrees well with structural data and confirms a presence of Pt–Pt bonding. Possible mechanisms of the formation of platinum(III) complexes in sulfate solutions of platinum(IV) compounds are discussed.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2163 - 2174"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761780","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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Calculation of the Structure of (CH3CN)n and (CH3CN)m·H2O Clusters by Density Functional Theory 用密度泛函理论计算（CH3CN）n和（CH3CN）m·H2O簇的结构

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110040

T. V. Bogdan, AuthorName A. Firsov, V. P. Chertkova, A. I. Abramovich

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Hydrogen O–H⋯F Bonds in the Crystals of MTiF6·6H2O (M = Mn, Co, Ni, Zn) MTiF6·6H2O （M = Mn, Co, Ni, Zn）晶体中的氢O-H⋯F键

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S002247662411009X

A. A. Udovenko, E. B. Merkulov, D. Kh. Shlyk, N. M. Laptash

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Formation of Glycine and Alanine Zwitter-Ionic Structures Within the Discrete-Continuum Model of a Water Solvent: Intramolecular Proton Transfer 水溶剂离散-连续模型中甘氨酸和丙氨酸两性离子结构的形成：分子内质子转移

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-12-02 DOI: 10.1134/S0022476624110143

V. A. Alekseeva, I. V. Krauklis, Yu. V. Chizhov, A. V. Tulub

{"title":"Formation of Glycine and Alanine Zwitter-Ionic Structures Within the Discrete-Continuum Model of a Water Solvent: Intramolecular Proton Transfer","authors":"V. A. Alekseeva, I. V. Krauklis, Yu. V. Chizhov, A. V. Tulub","doi":"10.1134/S0022476624110143","DOIUrl":"10.1134/S0022476624110143","url":null,"abstract":"Neutral and zwitter-ionic conformers of glycine (Gly) and alanine (L-Ala) are quantum chemically calculated at the B3LYP+GD3/def2TZVPP level of density functional theory within the discrete-continuum model in the gas phase and with regard to the effect of the aqueous medium. Structures with the minimum dipole moments prove to be the most stable neutral conformers of Gly and Ala in the gas phase. When solvation effects are taken into account within the polarized continuum model, conformers with the maximum dipole moments become energetically favorable due to the dipole-dipole interaction with the medium. Reaction activation barriers of the intramolecular proton transfer in the formation of zwitter-ions studied are calculated depending on the number of water molecules in the first coordination sphere. The inclusion of seven water molecules saturating the hydrogen bond of –(text{NH}_{3}^{+}) and –COO– functional groups into the discrete-continuum model of a water solvent is shown to significantly decrease the activation barrier to 0.02 kcal/mol for glycine and to 0.09 kcal/mol for alanine.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2272 - 2284"},"PeriodicalIF":1.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761878","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, Structure, and Biological Activity of Binuclear Mixed-Ligand Complexes of Nickel(II) Benzoylhydrazone 2-(N-Tosylamino)Benzaldehyde 2-(N-对甲苯磺酰氨基)苯甲醛镍(II)双核混合配体配合物的合成、结构和生物活性

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-11-11 DOI: 10.1134/S0022476624100093

B. V. Chaltsev, V. G. Vlasenko, A. S. Burlov, A. A. Shiryaeva, Yu. V. Koshchienko, A. A. Zubenko, A. I. Klimenko, T. V. Lifintseva, V. A. Lazarenko

{"title":"Synthesis, Structure, and Biological Activity of Binuclear Mixed-Ligand Complexes of Nickel(II) Benzoylhydrazone 2-(N-Tosylamino)Benzaldehyde","authors":"B. V. Chaltsev, V. G. Vlasenko, A. S. Burlov, A. A. Shiryaeva, Yu. V. Koshchienko, A. A. Zubenko, A. I. Klimenko, T. V. Lifintseva, V. A. Lazarenko","doi":"10.1134/S0022476624100093","DOIUrl":"10.1134/S0022476624100093","url":null,"abstract":"Two new complexes of nickel(II) benzoylhydrazone 2-(N-tosylamino)benzaldehyde (H2L) with additional heterocyclic donor ligands L1 = 2,2′-bipyridine and L2 = 1,10-phenanthroline are synthesized. Structures and compositions of the obtained compounds are determined by elemental analysis, 1H NMR, and IR techniques. Crystal and molecular structures of the Ni(II) complexes are determined by single crystal X-ray diffraction. The adducts are shown to have dimeric structures: Ni2L2L1(CH3OH) and Ni2L2L2(CH3OH). In both adducts, one of nickel(II) ions is in a distorted square-planar environment while another is in the octahedral environment due to additional coordination of 2,2′-bipyridine or 1,10-phenanthroline and a methanol molecule. The biological activity of the complexes is studied. It is found that both adducts exhibit the protistocidal activity against Colpoda steinii, with Ni2L2L1(CH3OH) being twice less active and Ni2L2L2(CH3OH) being twice more active than the chloroquine reference.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 10","pages":"1982 - 1993"},"PeriodicalIF":1.2,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142598896","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

Atomic Layer Deposition Synthesis of thin Films of Vanadium Oxides in a Reducing Hydrogen Atmosphere 在还原氢气氛中原子层沉积合成氧化钒薄膜

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-11-11 DOI: 10.1134/S0022476624100160

B. V. Voloshin, V. A. Seleznev, V. A. Golyashov

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Impact of Metal Salts on Coordination Chemistry of Nickel(II) with a N3O Donor Schiff Base Ligand: Synthesis, Structures and Hershfield Surface Analysis 金属盐对镍(II)与 N3O 给体希夫碱配体的配位化学的影响：合成、结构和赫斯菲尔德表面分析

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-11-11 DOI: 10.1134/S0022476624100123

B. Chowdhury, N. C. Jana, R. Nandy, P. Brandão, A. Panja

{"title":"Impact of Metal Salts on Coordination Chemistry of Nickel(II) with a N3O Donor Schiff Base Ligand: Synthesis, Structures and Hershfield Surface Analysis","authors":"B. Chowdhury, N. C. Jana, R. Nandy, P. Brandão, A. Panja","doi":"10.1134/S0022476624100123","DOIUrl":"10.1134/S0022476624100123","url":null,"abstract":"The key findings and significance of this report is the synthesis and characterization of two mononuclear nickel(II) complexes, [Ni(L)(val)].0.5MeOH (1) and [Ni(HL)2](ClO4)2 (2) derived from a tetradentate Schiff base ligand HL and two different nickel(II) salts. These complexes were thoroughly characterized using techniques such as elemental analysis, IR spectroscopy, single crystal X-ray diffraction, and Hirshfeld surface analysis. The results revealed distinct coordination modes of the ligands in the complexes, leading to different non-covalent interactions and packing arrangements in their crystal structures. Specifically, complex 1 exhibited tetradentate coordination in addition to the bidentate o-vanillinate ligand, while complex 2 featured tridentate coordination with the zwitterionic form of the ligand. Hirshfeld surface analysis provided insights into the relative contributions of various intermolecular interactions, highlighting the significance of hydrogen bonding, tetrel bonding, and other non-covalent interactions in stabilizing the crystal structures. In general, this study contributes to the differences in structural integrity on variation in metal salts and the understanding in depth of various non-covalent interactions using Hirshfeld surface analysis tool.","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 10","pages":"2014 - 2028"},"PeriodicalIF":1.2,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142598814","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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Influence of Non-Covalent Interactions on the Binding Strength of Lamivudine with Molybdenum Disulfide in Multilayer and Monolayer Hybrid Structures 拉米夫定与二硫化钼在多层和单层混合结构中的非共价相互作用对结合强度的影响

IF 1.2 4区化学

Journal of Structural Chemistry Pub Date : 2024-11-11 DOI: 10.1134/S0022476624100020

A. S. Goloveshkin, I. E. Ushakov, R. U. Takazova, N. D. Lenenko, A. S. Golub

引用次数: 0