Structural Chemistry最新文献

{"title":"Theoretical and spectroscopic insights into a unique copper(II) carboxylate co-crystal: π-stacking, hydrogen bonding network, structural features, semiconductor potential, antimicrobial, and molecular docking studies","authors":"Abiodun A. Ajibola,&nbsp;Néstor Cubillán,&nbsp;Faith J. Olaitan,&nbsp;Agnieszka Wojciechowska,&nbsp;Lesław Sieroń,&nbsp;Waldemar Maniukiewicz","doi":"10.1007/s11224-025-02573-9","DOIUrl":"10.1007/s11224-025-02573-9","url":null,"abstract":"<div><p>A novel Cu(II) co-crystal compound, [Cu₂(μ-acetate-κ¹:κ¹-O,O’)₄(Isn)₂][Cu(acetate-κ¹-O)₂(Isn)₂(H₂O)]⋅5H₂O (<b>1</b>), (where Isn = isonicotinamide), was synthesized in ethanolic solution at room temperature. The compound was characterized by single-crystal X-ray diffraction, which revealed that it crystallizes in the monoclinic space group P2₁/c. The complex features two centrosymmetric paddle-wheel dicopper(II) moieties, a mononuclear unit, and five hydrogen-bonded water molecules. Both the lattice water molecules and the uncoordinated carboxylate oxygen atoms in the mononuclear moiety form a strong O–H⋯O hydrogen bonding network. Compound <b>1</b> represents a cocrystal structure formed by the incorporation of two chemically distinct copper complexes, one mononuclear and one dinuclear, into a single, ordered crystal lattice. Further analysis using FT − IR/FIR/Raman, NIR-Vis-UV spectroscopy, and computational methods, including Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) theory, was conducted to investigate intra- and intermolecular interactions. Two distinct complexes were identified in the unit cell: the mononuclear copper complex (<b>M</b>) and the dinuclear copper complex (<b>D</b>). Key intra-cell interactions were analyzed by examining two representative pairwise configurations: <b>DD</b>, consisting of two <b>M</b> units, and <b>MD</b>, formed by one <b>M</b> and one <b>D</b> unit. The interaction energies for <b>DD</b> and <b>MD</b> were − 27.3 kcal/mol and − 34.0 kcal/mol, respectively, after correcting for non-basis set superposition error (BSSE). The <b>DD</b> is stabilized by N–H···O hydrogen bonds, while the <b>MD</b> exhibits both π-π and hydrogen bond interactions, promoting enhanced stability and stacking along the <i>b</i>-axis. A frontier orbital gap of 2.6 eV suggests its potential for electronic, photonic, and sensing applications. Biological assays highlighted compound <b>M’s</b> significant antimicrobial activity, outperforming reference compounds like Cu(OAc)₂·H₂O and isonicotinamide against <i>Candida albicans</i>, MRSA, <i>E. coli</i>, and <i>S. typhi</i>. Molecular docking confirmed strong binding to <i>C. albicans</i>, with a binding energy of − 6.89 kcal/mol, whereas compound <b>D</b> showed moderate activity.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 1","pages":"355 - 371"},"PeriodicalIF":2.2,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146043453","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}

{"title":"Synthesis and spectroscopic and structural characterization of a new polymorph of potassium peroxodicarbonate K2[C2O6]","authors":"Jiajia Shi,&nbsp;Yuexu Wu,&nbsp;Yujia Wang,&nbsp;Tuanyuan Zhang,&nbsp;Fenghong Bai,&nbsp;Yuhui Chen,&nbsp;Heng Zhu","doi":"10.1007/s11224-025-02601-8","DOIUrl":"10.1007/s11224-025-02601-8","url":null,"abstract":"<div><p>Here, we report the discovery of a new crystalline form of potassium peroxodicarbonate (K₂[C₂O₆]-II), synthesized electrochemically in a 40 wt% potassium carbonate solution at −20 °C. Structural analysis reveals a near-planar conformation with a dihedral angle of 147° across the O–O bond, contrasting with the near-perpendicular (93°) arrangement in K₂[C₂O₆]-I. These findings demonstrate that ionic strength during crystallization significantly influences the conformation of the peroxodicarbonate anion, leading to distinct polymorphic forms.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"859 - 864"},"PeriodicalIF":2.2,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388655","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}

{"title":"A new series of pyrazoles-based compounds: synthesis, HOMO–LUMO analysis, MEP, quantum reactivity, and in silico covid-19 activity","authors":"Nazenin Akın,&nbsp;Yasemin Sunucu-Karafakıoğlu,&nbsp;Senem Akkoc,&nbsp;Mehran Feizi-Dehnayebi,&nbsp;Eyüp Başaran,&nbsp;Ilhan Ozer Ilhan","doi":"10.1007/s11224-025-02602-7","DOIUrl":"10.1007/s11224-025-02602-7","url":null,"abstract":"<div><p>In the present study, we synthesized four new pyrazole-based compounds with yields of 80%, 70%, 56% and 60% for compounds <b>2–5</b>, respectively. All compounds were characterized by spectroscopic methods. Density functional theory (DFT) calculations were performed to investigate the electronic and quantum chemical properties of the newly synthesized compounds. The optimized geometries obtained from DFT analysis were used to examine the active sites of the compounds through MEP diagrams. Furthermore, the differences in the HOMO–LUMO energy levels were analyzed to assess the biological activity, chemical reactivity, and stability of the molecules. Additional quantum reactivity descriptors were evaluated based on the molecular orbital energies. In parallel, an <i>in silico</i> docking study was conducted to explore the biological activity of the synthesized compounds against the COVID-19 receptor. Among the synthesized compounds, compound <b>3</b> not only showed the most favorable electronic properties (smallest energy gap: 1.17 eV and highest ω: 23.31 eV) but also exhibited the lowest binding energy (–4.43 kcal/mol) in docking studies, indicating strong and stable binding to the 6LU7 protease active site. The combined results from DFT calculations, docking studies and ADME-Tox profiling provide valuable insights into the electronic properties, reactivity, and potential biological applications of the synthesized compounds.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"841 - 857"},"PeriodicalIF":2.2,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388568","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}

{"title":"Trimethoxyphenyl-1,2,4-triazol-3-ones: synthesis, characterization, DFT, antimicrobial and acetylcholinesterase inhibitory activities with molecular docking and dynamics studies","authors":"Yasemin Ünver,&nbsp;Fatih Çelik,&nbsp;Halil İbrahim Güler,&nbsp;Kadriye İnan Bektaş,&nbsp;Nevin Süleymanoğlu,&nbsp;Reşat Ustabaş","doi":"10.1007/s11224-025-02598-0","DOIUrl":"10.1007/s11224-025-02598-0","url":null,"abstract":"<div><p>5-alkyl/aryl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-ones (2a-2f) were synthesized and confirmed by FTIR, ¹H- and ¹³C-NMR spectroscopic methods. The details of molecular structure the compounds were investigated by DFT calculations. All the theoretical study was carried out at DFT/B3LYP/6–311 +  + G(d,p) level. The optimized geometries, IR and NMR specral data, MEP maps of compounds 2a-2f were obtained theoretically. The spectral data were compared with the experimental ones and the molecular structures of compounds were investigated in detailed. The results indicate the presence of strong intermolecular hydrogen bonds of N–H⋅⋅O type in the molecular structure of compounds 2a-2f. The biological evaluation demonstrated that all compounds exhibited antimicrobial activity with MIC values ranging from 156 to 1250 µg/mL. In particular, compounds 2c, 2d, and 2f showed the strongest antifungal effects against <i>Candida albicans</i> (MIC = 156 µg/mL), while compounds 2a, 2b, and 2e also showed moderate antifungal activity (MIC = 312 µg/mL). Compound 2b further exhibited the most potent acetylcholinesterase (AChE) inhibitory activity (IC₅₀ = 13 µM) among the series. These findings identify compound 2b as a promising dual-activity molecule with both AChE inhibitory and antimicrobial properties. Compounds were also tested for their biological activities, the antimicrobial screening indicated that compounds 2c, 2d, and 2f exhibited moderate inhibitory activity, particularly against <i>Candida albicans</i>. Compound 2b showed the highest acetylcholinesterase (AChE) inhibitory activity among the series, with an IC₅₀ value of 13 µM. Moreover, molecular docking and molecular dynamics simulations were performed to investigate the binding interactions between the newly synthesized compound 2b and human acetylcholinesterase (hAChE). </p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"821 - 840"},"PeriodicalIF":2.2,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388566","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}

{"title":"Structural elucidation, DNA binding affinity and Hirshfeld surface analysis of a novel seven-coordinated cobalt(II) complex","authors":"K. Naresh,&nbsp;B. N. Sivasankar,&nbsp;S. Madhankumar,&nbsp;C. Balakrishnan,&nbsp;M. Prabakaran","doi":"10.1007/s11224-025-02594-4","DOIUrl":"10.1007/s11224-025-02594-4","url":null,"abstract":"<div><p>A novel seven-coordinated cobalt(II) complex, (N₂H₅)₂[Co(EDTA)(H₂O)]·2H₂O, was synthesized in aqueous medium and structurally characterized. Elemental, hydrazine, and metal content analyses confirmed the proposed stoichiometry. Single-crystal X-ray diffraction revealed a distorted capped trigonal prismatic geometry around the Co(II) center, coordinated by a hexadentate EDTA⁴⁻ ligand and one water molecule. Two hydrazinium cations and two lattice water molecules participate in an extensive hydrogen bonding network that stabilizes the crystal structure. Spectroscopic techniques (UV–Vis, FT-IR, and Raman) supported the coordination environment and vibrational features. Magnetic susceptibility confirmed the paramagnetic nature of Co(II), and molar conductivity indicated its ionic behavior in solution. Thermal analysis differentiated between coordinated and lattice water molecules. Hirshfeld surface analysis showed that O•••H and H•••H interactions dominate the packing. DNA binding studies, including UV–visible titration and fluorescence spectroscopy, demonstrated strong affinity toward calf-thymus DNA, with a binding constant of K_b = 4.58 × 10⁶ M⁻¹. These complementary studies provide a detailed understanding of the complex’s structural, thermal, and supramolecular properties, along with its bioinorganic relevance. The results highlight the unique coordination geometry, intermolecular interactions, and potential biological activity of this underexplored class of hydrazinium EDTA-based cobalt(II) complexes.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"807 - 819"},"PeriodicalIF":2.2,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388565","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}

{"title":"Selected structural highlights of f-element compounds","authors":"Attila Kovács","doi":"10.1007/s11224-025-02575-7","DOIUrl":"10.1007/s11224-025-02575-7","url":null,"abstract":"<div><p>This historical overview compiles over 30 years of structural research on f-element compounds initiated by Prof. Magdolna Hargittai and conducted first at the Hungarian Academy of Sciences (Budapest) with continuation later at the Joint Research Centre of the European Commission (Karlsruhe). The research tools included gas electron diffraction, gas-phase and matrix-isolation vibrational spectroscopy as well as quantum chemical calculations while the topic evaluated from small inorganic compounds up to large complexes of lanthanides and actinides.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1557 - 1575"},"PeriodicalIF":2.2,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02575-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122491","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The parallel and combinatorial synthesis and screening in drug discovery","authors":"Árpád Furka","doi":"10.1007/s11224-025-02595-3","DOIUrl":"10.1007/s11224-025-02595-3","url":null,"abstract":"<div><p>Nowadays, the pipelines of drug candidates leading to new small-molecule drugs are fed by leads selected from large compound libraries produced by parallel and combinatorial synthetic methods. Tibetan monks long ago discovered how to improve the effectiveness of their prayers by operating prayer wheels in parallel. In traditional chemistry, however, new compounds were synthesized and screened individually. A new era began in the second half of the last century. Following a few attempts, two new methods spread which significantly increased the efficiency of chemical synthesis and screening of compounds: the parallel and combinatorial methods.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1925 - 1929"},"PeriodicalIF":2.2,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02595-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metal–metal interactions in trinuclear ruthenium-osmium clusters with bridging ligands: a QTAIM analysis","authors":"Nadia Ezzat Al-kirbasee,&nbsp;Ahlam Hussein Hassan,&nbsp;Emad Salaam Abood,&nbsp;Waqed H. Hassan,&nbsp;Muhsen Abood Muhsen Al-Ibadi","doi":"10.1007/s11224-025-02581-9","DOIUrl":"10.1007/s11224-025-02581-9","url":null,"abstract":"<div><p>Understanding metal–metal and metal–ligand bonding in transition metal clusters is vital for designing advanced catalysts and functional materials. Using the quantum theory of atoms in molecules (QTAIM), we investigated the bonding interactions in the clusters (Cp*Ru)_3−n (Cp*Os)_n(μ₃–O)₂(μ–H) (Cp* = η⁵–C₅Me₅, n = 0–3). Topological analyses, including electron localization function (ELF) and source function (SF), revealed no bond critical points or paths between Ru–Ru, Ru–Os, or Os–Os, indicating the absence of direct metal–metal bonds. The positions of bridging hydrides and oxo ligands significantly influenced electron density distributions and bonding behavior. Delocalization index calculations identified multicenter bonding: 6-center 12-electron (6c–12e) in M₃(μ–H)(μ–O)₂ cores and 4-center 2-electron (4c–2e) in M₃(μ–H) cores. In these cores, osmium (Os) atoms play a more significant role in forming M–H and M–O bonds compared to ruthenium (Ru) atoms, while the non-bonded Ru atoms act as electron sinks. Additionally, the topological properties of the bonds between Ru/Os atoms and the carbon (C) atoms of the Cp* ring ligands align with the characteristics of transit closed-shell interactions, as classified by Quantum Theory of Atoms in Molecules (QTAIM). These insights contribute to a deeper understanding of metal cluster bonding, with potential implications for the rational design of catalytic systems and molecular materials based on transition metal complexes.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 2","pages":"785 - 796"},"PeriodicalIF":2.2,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388604","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}

{"title":"Current state of the problem of crystal nucleation","authors":"Leonid A. Aslanov,&nbsp;Igor K. Kudryavtsev,&nbsp;Sergey F. Dunaev","doi":"10.1007/s11224-025-02580-w","DOIUrl":"10.1007/s11224-025-02580-w","url":null,"abstract":"<div><p>Various theories and hypotheses of crystal nucleation in different conditions and for different chemical substances are considered. Particular attention is paid to the crystallization of metals from melts and the influence of pressure on nucleation. It is shown that the understanding of nucleation processes is progressing, but the existence of a universal mechanism of nucleation for all substances and crystallization conditions is a distant prospect.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 6","pages":"1983 - 1992"},"PeriodicalIF":2.2,"publicationDate":"2025-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145665985","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}

{"title":"Alan Mackay and the Local Theorem","authors":"Marjorie Senechal","doi":"10.1007/s11224-025-02590-8","DOIUrl":"10.1007/s11224-025-02590-8","url":null,"abstract":"<div><p>We explore intriguing parallels between the work Alan Mackay and the mathematician B. N. Delone.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 6","pages":"1959 - 1962"},"PeriodicalIF":2.2,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145665984","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}