Polyhedron最新文献

{"title":"Exploring the therapeutic potential of Thiosemicarbazones-ruthenium (II) complexes: In vitro evaluation","authors":"Atif Ahmad ,&nbsp;Angelica Ellen Graminha ,&nbsp;Anam ,&nbsp;Afaq Nazir ,&nbsp;Saulo H. Mendes Abe ,&nbsp;Marcos V. Palmeira-Mello ,&nbsp;Jocely L. Dutra ,&nbsp;Wladimir P.D. Badaro ,&nbsp;Ana Beatriz Lazzarini ,&nbsp;Thales Reggiani de Moura ,&nbsp;Sabir Khan ,&nbsp;Alzir Azevedo Batista ,&nbsp;Adelino V.G. Netto ,&nbsp;José Clayston Melo Pereira","doi":"10.1016/j.poly.2025.117788","DOIUrl":"10.1016/j.poly.2025.117788","url":null,"abstract":"<div><div>The global burden of cancer continues to grow, and while standard therapies are extensively used, they are often associated with significant side effects. In this study, four novel ruthenium(II) complexes <strong>1–4</strong> with the general formula [Ru(L)(bipy)(dppb)]PF₆ were synthesized, in which L represents vanillin–piperidine thiosemicarbazone derivatives. The ligands were derived from the modification of 3-methoxy-4-[2-(piperidine-1-yl)ethoxy]benzaldehyde (VP) with various thiosemicarbazides: hydrogen (L1), methyl (L2), ethyl (L3), and phenyl (L4). The complexes <strong>1–4</strong> were characterized using UV–Vis spectroscopy, FTIR spectroscopy, elemental analysis, molar conductivity, mass spectrometry, cyclic voltammetry (CV), and NMR techniques, including ¹H, ¹³C, ³¹P{¹H}, HSQC, COSY, and DEPTQ. The <em>in vitro</em> cytotoxicity of the complexes was evaluated using the MTT assay against human lung carcinoma (A549), breast adenocarcinoma (MDA-MB-231), and non-tumorigenic lung (MRC-5) and breast (MCF-10 A) cell lines. All complexes demonstrated decreased IC₅₀ values, suggesting enhanced antitumor activity compared to cisplatin. Among them, complex <strong>4</strong> exhibited better activity against MDA-MB-231 cells (IC₅₀ = 0.99 ± 0.07 μM; SI = 6.66). Morphological evaluation and clonogenic studies showed that complex <strong>4</strong> alters tumor cell structure and inhibits colony proliferation. DNA binding studies, including UV–Vis titration, competitive binding assays (hoechst 33258 and thiazole orange), circular dichroism, and viscosity measurements, suggested that complex <strong>4</strong> interacts with DNA through a weak binding mode. Human serum albumin (HSA) binding studies revealed moderate, spontaneous interaction driven mainly by hydrophobic forces, while agarose gel electrophoresis confirmed concentration-dependent interaction with pBR322 DNA. Overall findings position complex <strong>4</strong> suggest as a promising candidate for further studies in anticancer therapeutics.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"282 ","pages":"Article 117788"},"PeriodicalIF":2.6,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the photochemical, sono-photochemical and biological characteristics of novel zinc and indium Schiff base phthalocyanines","authors":"Kevser Celep ,&nbsp;Göknur Yaşa Atmaca ,&nbsp;Pelin Demir Aydoğmuş ,&nbsp;Kumsal Eroğlu ,&nbsp;Ömer Tahir Günkara ,&nbsp;Abdurrahman Dündar ,&nbsp;M. Serkan Yalçın ,&nbsp;Sadin Özdemir ,&nbsp;Ali Erdoğmuş","doi":"10.1016/j.poly.2025.117775","DOIUrl":"10.1016/j.poly.2025.117775","url":null,"abstract":"<div><div>This study focuses on synthesizing novel Schiff-base substituted zinc and indium phthalocyanines (Pcs) to utilize the sono-photochemical approach to enhance therapeutic efficacy in cancer treatment. The research specifically investigates sensitizers through photochemical and sono-photochemical methods with the primary goal of producing singlet oxygen. In this study, the complexes showed high singlet oxygen quantum yields, (Φ_∆PDT) = 0.62, (Φ_∆SPDT) = 0.81 for <strong>P3 (ZnPc)</strong> and (Φ_∆PDT) = 0.74, (Φ_∆SPDT) = 0.93 for <strong>P4 (InPc)</strong>. The findings demonstrate that sono-photochemical properties enhance singlet oxygen generation more effectively than photochemical properties alone. This study also investigates the biological properties of the synthesized phthalocyanines to evaluate a variety of potential drug-related applications. In this context, it was observed that <strong>P4</strong> and <strong>P3</strong> showed 79.39 % and 48.79 % antioxidant ability at 100 mg/L concentration in DPPH free radical scavenging activity, and both molecules showed 100 % antidiabetic activity at 100 mg/mL concentration. The inhibition activity of <strong>P4</strong> against the biofilm produced by <em>S. aureus</em> and <em>P. aeruginosa</em> at the 15 mg/L concentration was 87.99 % and 84.61 %, respectively, while the same order for <strong>P3</strong> was 74.51 % and 69.83 %, respectively. Light exposure increased the toxicity of both molecules against <em>E. coli</em>. At a concentration of 15 mg/L, <strong>P4</strong>'s <em>E. coli</em> inhibition was 99.11 %, meanwhile <strong>P3</strong>'s <em>E. coli</em> inhibition was found as 92.58 %. While <strong>P3</strong> and <strong>P4</strong> molecules created double-strand strand breaks in the pBR 322 DNA at 50 and 100 mg/L, they fragmented the DNA completely at 200 mg/L. Antimicrobial activity of samples evaluated by minimum inhibitory concentration (MIC) values. The powerful antimicrobial activity exhibited by <strong>P4</strong> against L. <em>pneumophila</em> as 8 mg/L when the weakest activity was shown by <strong>P3</strong> against <em>C</em>. <em>parapisiolis</em> and <em>C. tropicalis</em> as 64 mg/L.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"282 ","pages":"Article 117775"},"PeriodicalIF":2.6,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096652","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel copper-carboxyphosphinate with biomimetic peroxidase and antibacterial activities","authors":"Yuxin Jiang ,&nbsp;Ze-Yu Wang ,&nbsp;Li-Na Wu ,&nbsp;Jian-Bo Liu ,&nbsp;Yongmei Zhao ,&nbsp;Zhao-Xi Wang","doi":"10.1016/j.poly.2025.117781","DOIUrl":"10.1016/j.poly.2025.117781","url":null,"abstract":"<div><div>A novel coordination compound, [Cu₃(H₂L)₂(H₂O)₄]∙5H₂O (<strong>1</strong>), was synthesized via the reaction of Cu(II) salt with 2,2′-phosphinico-diterephthalic acid (H₅L) under hydrothermal conditions. The compound was characterized using infrared spectroscopy, elemental analysis, single-crystal X-ray diffraction, and powder X-ray diffraction. Compound <strong>1</strong> crystallizes in the monoclinic space group <em>P</em>2₁/<em>n</em>. In the structure of compound <strong>1</strong>, the Cu1 ion coordinates with phosphinic groups to form inorganic chains. Furthermore, the chains are linked by carboxylate groups into a three-dimensional framework. Enzyme mimic studies show that compound <strong>1</strong> displays peroxidase-like activity with competitive kinetic parameters and high catalytic efficiency. Due to its peroxidase-like activity, compound <strong>1</strong> efficiently catalyzes the oxidative degradation of methylene blue and exhibits antibacterial activity against <em>Escherichia coli,</em> highlighting its dual functionality in biomedical and environmental applications.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"282 ","pages":"Article 117781"},"PeriodicalIF":2.6,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145061213","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"“Turn-off” 4-amino-3-hydroxynaphtalenesulfonic acid dimer fluorescence: A novel multi-response probe electrochemically generated on the ITO surface for metal ion detection","authors":"Momath Lo ,&nbsp;Mamadou Fall ,&nbsp;Déthié Faye ,&nbsp;Ismaila Diedhiou ,&nbsp;Cheikh Ahmadou Bamba Diop ,&nbsp;Arona Ngom ,&nbsp;Mamadou Dieng ,&nbsp;Moustapha Diaw ,&nbsp;Abdou K.D. Diaw ,&nbsp;Diariatou Gningue-Sall ,&nbsp;Mohamed M. Chehimi","doi":"10.1016/j.poly.2025.117780","DOIUrl":"10.1016/j.poly.2025.117780","url":null,"abstract":"<div><div>Sensor design is pivotal for detecting and reducing the harmful effects of various metal ions. A multi-sensitive, easy-to-prepare sensor with an immediate response time is required to monitor these metal ions. Therefore, self-doping electropolymerization of 4-amino-3-hydroxynaphthalenesulfonic acid on a flexible indium tin oxide (ITO) electrode surface in a weakly diluted acetonitrile solution results in the formation of a thin film of self-doped 4-amino-3-hydroxynaphthalenesulfonic acid dimer (AHNSA-dimer) in dimeric form. The obtained AHNSA-dimer was characterized using fluorescence, ¹H NMR, UV–visible, X-ray photoelectron spectroscopy (XPS), and FTIR spectroscopy. A thorough investigation of the spectroscopic properties of AHNSA-dimer confirms the successful integration of metal ions (Cu²⁺, Cd²⁺, Pb²⁺, Ag⁺, and Cr⁶⁺) into the dimer chain. After immersion in a metal solution, the transmission intensity of the FTIR spectra of AHNSA-dimer was significantly reduced. According to the characteristics of the AHNSA-dimer-metal ion complex examined through ultraviolet (UV)-visible absorption, Cd, Pb, Ag, Cu, and Cr ions exhibit transition bands due to ligand-metal bonding. Fluorescence intensity quenching is observed in AHNSA-dimer fluorescence spectra as metal ion concentration increases. This suggests the presence of a primary dynamic fluorescence quenching mechanism. The AHNSA-dimer sensor demonstrated very low detection limit values of 50, 1.1, 15, 1.8, and 0.4 nM, respectively, and high sensitivity for detecting metal ions Cr⁶⁺, Co²⁺, Ag⁺, Pb²⁺, and Cu²⁺. The proposed extinction-fluorimetry sensor may be used to identify levels of harmful heavy metal ions in wastewater samples.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"282 ","pages":"Article 117780"},"PeriodicalIF":2.6,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046577","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanisms and structure-activity relationships of cobalt complexes-bovine serum albumin interactions","authors":"Xinying Yuan,&nbsp;Xue Zhang,&nbsp;Qionghua Zhang,&nbsp;Gang Zhao","doi":"10.1016/j.poly.2025.117778","DOIUrl":"10.1016/j.poly.2025.117778","url":null,"abstract":"<div><div>Three forms of cobalt, including cobalt chloride (CoCl₂), cobalt (II) acetylacetonate (Co(acac)₂) and cobalt (III) acetylacetonate (Co(acac)₃), were evaluated for their interactions with bovine serum albumin (BSA). Results reveal distinct binding mechanisms among cobalt compounds. CoCl₂ bound to negatively charged residues on the BSA surface via electrostatic interactions, exhibiting weak binding affinity (<em>K</em>_b = (0.09–2.3) × 10³ L·mol⁻¹) and high temperature sensitivity (Δ<em>G</em>° decreased significantly with increasing temperature). Co(acac)₂ partially penetrated the hydrophobic microenvironment of BSA through its hydrophobic ligands, achieving moderate binding strength (<em>K</em>_b = (3.24–6.84) × 10³ L·mol⁻¹) with synergistic contributions from hydrogen bonding and van der Waals forces (Δ<em>H</em>° = −48.80 ± 0.01 kJ·mol⁻¹, Δ<em>S</em>° = −89.87 ± 0.01 J·mol⁻¹·K⁻¹). Co(acac)₃ demonstrated the strongest binding capacity (<em>K</em>_b = (9.27–32.3) × 10⁴ L·mol⁻¹), attributed to multimodal interactions (hydrophobic embedding, coordination bonds, and hydrogen bonding) facilitated by its three hydrophobic ligands. The binding affinity of cobalt compounds to BSA increases with ligand complexity and hydrophobicity (CoCl₂ → Co(acac)₂ → Co(acac)₃). UV–Vis, three-dimensional fluorescence, and circular dichroism spectra further revealed that organic acetylacetonate ligands enhanced BSA structure perturbation, intensifying with ligand number. Co(acac)₃ induced significant conformational changes in BSA (19.98 % reduction in <em>α</em>-helix content), increased microenvironmental polarity (5 nm fluorescence redshift), and optimized spectral overlap between donor and acceptor (34.6 % increase in <em>J</em> value) by shortening the binding distance (<em>r</em> = 2.83 ± 0.01 nm), thereby elevating energy transfer efficiency (<em>E</em> = 34.65 %). This study provides molecular-level insights into the biocompatibility and toxicity assessment of cobalt-based compounds.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"282 ","pages":"Article 117778"},"PeriodicalIF":2.6,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046776","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vanadyl(III)-(E)-N′-(3,5-di-tert-butyl-2-hydroxybenzylidene)-nicotinohydrazide complex: Synthesis, characterization and in vitro and in silico cholinesterase and α-glucosidase inhibition studies","authors":"Perizad Amrulla Fatullayeva ,&nbsp;Ajdar Akper Medjidov ,&nbsp;Halil Şenol ,&nbsp;Dilgam Babir Tagiyev ,&nbsp;Rayyat Huseyn Ismayilov ,&nbsp;Onur Şahin ,&nbsp;Victor Nikolaevic Khrustalev ,&nbsp;Gulu Ganimat Abbasova ,&nbsp;Furkan Çakır ,&nbsp;Nastaran Sedeghian ,&nbsp;Parham Taslimi","doi":"10.1016/j.poly.2025.117783","DOIUrl":"10.1016/j.poly.2025.117783","url":null,"abstract":"<div><div>A new ligand N-nicotinoyl-N′-(3,5-ditertbuthyl-2-hydroxy)benzylidene hidrazine (H₂L) was synthesized and a complex [VO(<em>L</em>)CH₃O·CH₃OH] with this ligand was obtained and their structures investigated by X-ray crystallography. It was found that the methanol molecule in the complex is easily exchanged for a pyridine molecule. The effects of H₂L and [VO(<em>L</em>)CH₃O CH₃OH] complexes against AChE, BChE and α-glucosidase enzymes were investigated using Ellman and Tao methods and the results were calculated as IC₅₀ and Ki. Both compounds demonstrated effective inhibition of all three enzymes, with varying degrees of potency. For AChE, H₂L exhibited the lowest IC₅₀ value (8.45 μM, r² = 0.993) and a <em>K</em>_i of 5.53 ± 0.73 μM, outperforming both its vanadium complex (IC₅₀ = 10.61 μM, <em>K</em>_i = 7.38 ± 1.14 μM) and the reference drug tacrine (IC₅₀ = 13.75 μM, <em>K</em>_i = 11.90 ± 1.01 μM). Additionally, Molecular docking studies were performed to elucidate the possible inhibition mechanisms and binding modes of the ligand (H₂L) and its vanadium complex [VO(L)(CH₃O)·CH₃OH] against three target enzymes: acetylcholinesterase (AChE, PDB ID: <span><span>4EY7</span><svg><path></path></svg></span>), butyrylcholinesterase (BChE, PDB ID: <span><span>6EQP</span><svg><path></path></svg></span>), and α-glucosidase (α-Glu, PDB ID: <span><span>3WY1</span><svg><path></path></svg></span>). To achieve a more accurate prediction of ligand-protein interactions and account for conformational flexibility, Induced Fit Docking (IFD) protocols were employed. These two complexes were studied in vitro and in silico and it was determined that they may be used for drug design.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"282 ","pages":"Article 117783"},"PeriodicalIF":2.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145061214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A hydrogen-bonded organic framework directed by organophosphate and 2-benzimidazolone","authors":"Chaochao Fan ,&nbsp;Huanhuan Duan ,&nbsp;Yue Wang ,&nbsp;Wei Zuo ,&nbsp;Wei Sun ,&nbsp;Chuandong Jia","doi":"10.1016/j.poly.2025.117759","DOIUrl":"10.1016/j.poly.2025.117759","url":null,"abstract":"<div><div>The assembly of hydrogen-bonded organic frameworks (HOFs) has been one of the focuses of supramolecular chemistry, while the HOFs based on organophosphate anion and neutral tecton have rarely been reported. Herein we utilized the emerging anion coordination-driven assembly (ACDA) strategy to successfully construct one novel two dimensional (2D) porous hydrogen-bonded organic framework (<strong>1</strong>) formed by the anion coordination of neutral and commercially available 2-benzimidazolone as hydrogen bonding donor, namely ligand <strong>L</strong>¹, with organophosphate anion (PhOPO₃²⁻) as hydrogen bonding acceptor in a single-step crystallization. The assembly of organophosphate-directed 2D HOF was elucidated by single crystal X-ray diffraction analysis, in which the bridged water molecule played a significant role in respect of the formation of the O<img>H⋯O hydrogen bonds and N<img>H⋯O hydrogen bonding. Interestingly, TEA⁺ cations were encapsulated within the aromatic cavities of the grid-like HOF mainly through C<img>H⋯π interactions. This study is looking forward to furnishing new insights into the construction of hydrogen-bonded molecular frameworks with porosity utilizing anion coordination chemistry.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"282 ","pages":"Article 117759"},"PeriodicalIF":2.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Inorganic CNTS as a potential hole-transport material for extremely stable and effective perovskite solar cells","authors":"Fahriye Sari ,&nbsp;Sultan Suleyman Ozel ,&nbsp;Faruk Ozel ,&nbsp;Massimo Bersani ,&nbsp;Mahmut Kus","doi":"10.1016/j.poly.2025.117784","DOIUrl":"10.1016/j.poly.2025.117784","url":null,"abstract":"<div><div>In view of these distinctive properties, chalcogenide materials have attracted attention in response to the growing need for sustainable energy sources, with a particular focus on the efficient utilization of solar energy. One of the principal challenges associated with PSCslies in addressing the fill factor (FF) deficit and resolving stability concerns. Band alignment and resistance at the interface further reduce the fill factor, thereby limiting device performance. This research demonstrates that Cu₂NiSnS₄ (CNTS) can serve as an effective hole transport material for perovskite solar cells, offering an enhanced stability. In this study, kesterite-based CNTS is utilized as a hole-selective interlayer in inverted CH₃NH₃PbI₃ perovskite solar cells (PSCs) on ITO/CNTS substrates. CNTS was selected due to its numerous advantages, including the abundance of their constituent elements in nature, non-toxicity, cost-effectiveness, appropriate band gap and absorption coefficient for photovoltaic (PV) applications, as well as their tunable band gap properties. Deposition of CNTS onto ITO glass alters the substrate's work function, resulting in open-circuit voltages exceeding 1.0 V. Solar cells on ITO substrates without a metal oxide layer demonstrated an exceptional power conversion efficiency (PCE) of 10.6 %. This highlights the potential of PSCs for high performance with a single selective contact. Our findings reveal that these cells retain over 93 % of their initial efficiency after 720 h, demonstrating improved stability. Replacing p-type organic materials with inorganic counterparts offers a promising avenue for further research.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"282 ","pages":"Article 117784"},"PeriodicalIF":2.6,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"From Cu(I) chain to Cu(II) dimers: structural diversity and magnetic behavior in selected Cu–2,2′-biquinoline–dicyanamide complexes","authors":"Svitlana Vitushkina ,&nbsp;Ivan Potočňák ,&nbsp;Oleksandr Bukrynov ,&nbsp;Erik Čižmár ,&nbsp;Erika Samolova ,&nbsp;Lucia Váhovská","doi":"10.1016/j.poly.2025.117785","DOIUrl":"10.1016/j.poly.2025.117785","url":null,"abstract":"<div><div>One polymeric, [Cu^I(biq)(<em>μ</em>-dca)]_<em>n</em> (<strong>1</strong>), and three dimeric complexes, [Cu^II(biq)Cl(<em>μ</em>-dca)]₂ (<strong>2</strong>), [Cu^II(biq)(dca)(<em>μ</em>-OH)]₂·biq (<strong>3</strong>) and [Cu^II(biq)(dca)(<em>μ</em>-OC₂H₅)]₂ (<strong>4</strong>) (biq = 2,2′-biquinoline, dca = dicyanamide) have been synthesized and characterized by crystal structure analysis, spectral and magnetic measurements. Complex <strong>1</strong> features a one-dimensional coordination polymer in which each Cu^I atom adopts a distorted tetrahedral geometry, coordinated by a bidentate biq ligand and two <em>μ</em>_1,5-bridging dca anions linking copper atoms into chains along the <em>a</em> axis. Complexes <strong>2</strong>–<strong>4</strong> are centrosymmetric binuclear Cu^II molecules with each copper atom adopting a distorted square-pyramidal geometry (<em>τ</em>₅ = 0.28, 0.14, and 0.17, respectively). In <strong>2</strong>, the Cu^II atom is coordinated by a bidentate biq ligand, a chloride ion, and two <em>μ</em>_1,5-bridging dca ligands. In <strong>3</strong> and <strong>4</strong>, the coordination spheres include a bidentate biq ligand, a terminal dca anion, and two <em>μ</em>-bridging hydroxo or ethanolato ligands, respectively. Jahn–Teller distortion is evident from elongated axial Cu<img>N bonds in the biq ligand, while additional distortions arise from hydrogen bonding and the restricted bite angle of biq. Crystal packing is stabilized by intramolecular hydrogen bonding and π–π stacking interactions. The analysis of magnetic properties yields antiferromagnetic intradimer exchange interaction <em>J/k</em>_<em>B</em> = −5.33 K in <strong>2</strong>. On the other hand, the antiferromagnetic exchange interaction mediated through the double superexchange Cu-O-Cu bridge in <strong>3</strong> and <strong>4</strong> is <em>J/k</em>_<em>B</em> = −546.8 K and <em>J/k</em>_<em>B</em> = −1314.4 K, respectively. The experimental results are in good agreement with the Broken-Symmetry DFT predictions.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"282 ","pages":"Article 117785"},"PeriodicalIF":2.6,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, structural insights, and biological potentials of a new organocadmium halide complex","authors":"Sandra Walha ,&nbsp;Nourhene Zammel ,&nbsp;Mabrouk Horchani ,&nbsp;Mansoura Bourwina ,&nbsp;Noureddine Mhadhbi ,&nbsp;Hajir Wahbi ,&nbsp;Beriham Basha ,&nbsp;Fatma Aouaini ,&nbsp;Abdellah Tahiri ,&nbsp;Hichem Ben Jannet ,&nbsp;Houcine Naïli","doi":"10.1016/j.poly.2025.117782","DOIUrl":"10.1016/j.poly.2025.117782","url":null,"abstract":"<div><div>A new hybrid material combining organic and inorganic components, [CdBr₃(η¹-C₅H₁₃N₂)] (<strong>1</strong>), was synthesized, and its structure was determined at room temperature. The material crystallizes in the orthorombic space group <em>P2</em>_<em>1</em><em>2</em>_<em>1</em><em>2</em>_<em>1</em>, with the following parameters: a = 8.8493 (5) Å, b = 10.5402 (9) Å, c = 12.8960 (12) Å and Z = 4. The crystalline structure of this compound is composed solely of distorted CdBr₃N tetrahedra, with the negative charges of the bromide ions balanced by the positive charges from the Cd²⁺ ion and the protonated amine. These cadmium tetrahedra are predominantly interconnected by N-H···Br hydrogen bonds. To explore the various intermolecular interactions, Hirshfeld surface analysis was conducted. Infrared spectroscopy was used to verify the structural composition of the complex and to assess its vibrational properties. The optical band gap was determined using Tauc's method, with the direct and indirect band gap values measured at 3.61 eV and 3.58 eV, respectively. Compound (1) exhibits notable antioxidant, antibacterial, and enzyme inhibition properties. Additionally, (1) showed moderate inhibition of alpha-amylase activity and anti-inflammatory effects. Besides to the <em>in vitro</em> tests, the docking investigations were carried out against some targeted enzymes making the synthesized complex a promising candidate for further medicinal chemistry research.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"282 ","pages":"Article 117782"},"PeriodicalIF":2.6,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046638","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}