Polyhedron最新文献

{"title":"Crystal structural characterization, molecular docking and ADMET analysis of new Cu(II) Schiff base complexes: Antiviral properties against SARS-CoV-2 and HPV","authors":"Mahdi Behzad ,&nbsp;Liana Ghasemi ,&nbsp;Alireza Abbasi","doi":"10.1016/j.poly.2025.117549","DOIUrl":"10.1016/j.poly.2025.117549","url":null,"abstract":"<div><div>We synthesized and characterized two new mixed-ligand Cu(II) complexes: [Cu(SB¹)(py)]ClO₄ and [Cu(SB²)]ClO₄. The SB¹ ligand is a tridentate N₂O-type unsymmetrical Schiff base formed from the condensation of one amino group of 2,2-dimethyl-1,3-propanediamine with salicylaldehyde. In contrast, the tetradentate N₃O-type SB² is derived from further condensation of the remaining amino group with methyl-2-pyridyl ketone. The crystal structure of [Cu(SB²)]ClO₄ was confirmed via single-crystal X-ray crystallography (SCXRC). Molecular docking and ADMET analyses were employed to evaluate the interactions of these complexes and their Schiff base ligands with proteins associated with SARS-CoV-2 (PDB ID: 6LU7) and Human Papillomavirus (HPV, PDB ID: 4XR8). Additionally, the antiviral drugs famciclovir (for HPV) and baricitinib (for SARS-CoV-2) were included for comparison. The molecular docking results revealed that [Cu(SB¹)(py)]ClO₄ exhibited significant binding affinity, indicated by higher negative estimated free binding energy (EFBE) values with 6LU7 and the dimer form of [Cu(SB²)]ClO₄ shows the best performance with 4XR8. In silico ADMET assessments suggest that these complexes and their corresponding Schiff base ligands possess favorable drug-like properties, highlighting their potential as therapeutic candidates.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"276 ","pages":"Article 117549"},"PeriodicalIF":2.4,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860021","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":"Syntheses, characterization and Hirshfeld surface analyses of three new Co(II)-based coordination compounds with distinctive structures","authors":"Chong-Yuan Bi ,&nbsp;Hao-Long Yu ,&nbsp;Jie Yu ,&nbsp;Mei-Chen Chu ,&nbsp;Ran Dong ,&nbsp;Yuan-Chun He","doi":"10.1016/j.poly.2025.117547","DOIUrl":"10.1016/j.poly.2025.117547","url":null,"abstract":"<div><div>Three novel Co(II)-based coordination compounds <strong>1</strong>–<strong>3</strong> have been synthesized and characterized by single-crystal X-ray diffraction, infrared spectroscopy, powder X-ray diffraction, thermogravimetric analyses, element analysis and UV–vis absorption spectroscopy. Interestingly, compounds <strong>1</strong> and <strong>2</strong> exhibit 0-periodic structures, while compound <strong>3</strong> is a 1-periodic network structure. The weak interactions (hydrogen bonding and C<img>H⋯π interactions) can effectively stabilize the entire structures of these compounds. The topology structures of these three supramolecular frameworks are also analyzed. The results confirm that the weak interactions play an important role in the supramolecular framework. The weak interactions are visualized by Hirshfeld surface analyses, and the energy frameworks of compounds <strong>1</strong> and <strong>2</strong> are constructed.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"276 ","pages":"Article 117547"},"PeriodicalIF":2.4,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143847344","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":"Chemical modifications of ruthenium- TiO2 sensitizers: implications for electron transfer and light harvesting in DSSCs via computational approach","authors":"Zohreh Abdollahi,&nbsp;Sepideh Samiee,&nbsp;Zabiollah Mahdavifar","doi":"10.1016/j.poly.2025.117548","DOIUrl":"10.1016/j.poly.2025.117548","url":null,"abstract":"<div><div>Chemical modifications in dye-sensitized solar cells (DSSCs), including the use of various anchoring groups, can enhance the absorption of the dye sensitizer on the semiconductor substrate. This facilitates efficient electron transfer from the sensitizer to the semiconductor, activating the solar cell. This study aims to investigate the structural, electronic and optical properties of four designed ruthenium sensitizers with and without binding to (TiO₂)₈ clusters in the gas phase and acetonitrile solvent to evaluate their potential in DSSCs. The Ru(II) sensitizers, obtained from the modification of anchoring groups including oxime (D1), carboxylic acid (D2), phendione (D3) and phosphonic acid (D4) on the bipyridine (bpy) ligand of the reference dye D0, showed variations in properties. Among them, D3 exhibited superior reactivity and stability due to a smaller energy gap. Time-dependent density functional theory (TD-DFT) simulations were used to evaluate key parameters. In particular, D2 showed enhanced light harvesting in the UV/Vis region, indicating improved carrier generation. Furthermore, changing the anchoring group had a positive effect on intramolecular charge transfer, light absorption, and energy levels, potentially enhancing the photovoltaic performance of DSSCs. Investigation of dye adsorption on the (TiO₂)₈ surface revealed strong chemical bonding, which has promising practical implications for future development of efficient Ru(II) dyes for DSSCs.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"276 ","pages":"Article 117548"},"PeriodicalIF":2.4,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143847345","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":"Designed Eu3+-functionalized nano-MOF fluorescence sensor for rapid recognition of oxytetracycline","authors":"Kuiyu Yi,&nbsp;Congyin Zhang","doi":"10.1016/j.poly.2025.117546","DOIUrl":"10.1016/j.poly.2025.117546","url":null,"abstract":"<div><div>A meticulously crafted nanoscale fluorescence sensor, featuring Eu³⁺-functionalized ZIF-8 (Eu³⁺@ZIF-8), has been triumphantly synthesized utilizing a streamlined and effective process. This fluorescence sensor ingeniously harnesses the robust complexation between oxytetracycline (OTC) and Eu³⁺ ions within Eu³⁺@ZIF-8, markedly augmenting the characteristic fluorescence of Eu³⁺ via an exquisite antenna effect. This enhancement facilitates ultrasensitive fluorescence-based sensing of OTC. This groundbreaking application introduces a novel paradigm for OTC detection, accompanied by an exhaustive elaboration on the potential mechanism underlying OTC testing. The Eu³⁺@ZIF-8 fluorescence sensor stands as an exemplary advanced tool for OTC detection, evidenced by its remarkable attributes: swift response, unparalleled selectivity, and exquisite sensitivity. Its application in detecting spiked OTC in environmental samples, such as lake water and tap water, has demonstrated impeccable performance, validating its reliability and presenting a versatile platform technology with vast potential for environmental monitoring.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"276 ","pages":"Article 117546"},"PeriodicalIF":2.4,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844204","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":"Nature inspired metal-organic frameworks: Challenges, innovations, and prospects","authors":"Annlyn Mary Joseph ,&nbsp;Mahika Pramodh ,&nbsp;Noel Abraham Thomas ,&nbsp;Ramyashree M.S ,&nbsp;S. Shanmuga Priya ,&nbsp;K. Sudhakar ,&nbsp;Muhammad Tahir","doi":"10.1016/j.poly.2025.117545","DOIUrl":"10.1016/j.poly.2025.117545","url":null,"abstract":"<div><div>This study investigates the synthesis, application, and prospective advancements of bio-inspired materials, with a particular emphasis on Metal-Organic Frameworks (MOFs). These biomimetic MOFs, which emulate the catalytic mechanisms of natural enzymes, exhibit superior performance in diverse domains. The research demonstrates the exceptional catalytic efficacy, selectivity, and sustainability of bio-inspired MOFs, driven by their unique structural and functional properties. However, significant challenges persist, including high synthesis and development costs, scalability limitations, and the necessity for thorough biocompatibility and environmental impact assessments. Addressing these challenges demands interdisciplinary collaboration and innovative methodologies in the design and fabrication of bio-inspired materials. The study concludes that, despite the substantial opportunities presented by bio-inspired MOFs for technological innovation and sustainability, overcoming the existing technical and economic barriers is crucial for their broader implementation.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"276 ","pages":"Article 117545"},"PeriodicalIF":2.4,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874393","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":"Theoretical insights into the separation of Am(III) and Eu(III) using N,O-hybrid ligands based on difuran skeletons","authors":"Weiqing Dong ,&nbsp;Lin Dai ,&nbsp;An Yong Li","doi":"10.1016/j.poly.2025.117541","DOIUrl":"10.1016/j.poly.2025.117541","url":null,"abstract":"<div><div>The separation of minor actinides and lanthanides is a challenging step in high-level nuclear waste disposal. Designing ligands with An(III)/Ln(III) efficient separation performance remains an important task for the treatment of accumulated radioactive waste and the recovery of minor actinides. In this article, we introduce eight symmetrical N,O-hybrid ligands formed from furan and N heterocycles, and systematically study the properties of these ligands and the coordination structures, bonding properties and thermodynamic behaviors of their Am(III)/Eu(III) complexes. All analyses of the geometric structure, Wiberg bond index, QTAIM, and NBO of the complexes indicate that the chemical bonds formed between Am(III) and the ligand have more covalent characteristics and are stronger than the bond between Eu(III) and the ligand. The thermodynamic results show that the eight extractants have good extraction ability and separation performance for Am(III) and Eu(III). This study shows that ligand rigidity and side-chain nitrogen atoms significantly influence bonding strength and separation efficiency for Am(III) and Eu(III), and that the ligand L¹ formed by non-rigid skeleton and pyridine side chain have the strongest extraction ability and the best separation performance. This study provides some theoretical support for the design of N,O-hybrid extractants for the effective separation of lanthanides and actinides.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"276 ","pages":"Article 117541"},"PeriodicalIF":2.4,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860020","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":"Corrigendum to “Hydroxyapatite-loaded cobalt nanoparticles catalyze the 5-hydroxyme thylfurfural green oxidation to 2,5-furandicarboxylic acid under mild conditions” [Polyhedron 273 (2025) 117490]","authors":"Yadong Song ,&nbsp;Kun Gao ,&nbsp;Luxiao Zhou ,&nbsp;Huahua Yu ,&nbsp;Ronge Xing ,&nbsp;Song Liu ,&nbsp;Pengcheng Li ,&nbsp;Yukun Qin","doi":"10.1016/j.poly.2025.117544","DOIUrl":"10.1016/j.poly.2025.117544","url":null,"abstract":"","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117544"},"PeriodicalIF":2.4,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855212","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":"Cu⋯Cl semi-coordinate bond flexibility; synthesis, theoretical and crystallographic studies on two copper dimers and their solvates","authors":"Mousa Al-Noaimi ,&nbsp;Firas F. Awwadi ,&nbsp;Akef Alhmaideen ,&nbsp;Manal Al-Shamari","doi":"10.1016/j.poly.2025.117542","DOIUrl":"10.1016/j.poly.2025.117542","url":null,"abstract":"<div><div>Two new copper dimers, [Cu(L)(μ-Cl)]_2, <strong>(1</strong>–<strong>2)</strong> have been synthesized, where L = 2(RS)C₆H₄N=NC(COCH₃)-SC₆H₅ with R being either C₆H₅ (<strong>1</strong>) or CH₃ (<strong>2</strong>). Complexes <strong>1</strong> and <strong>2</strong> are penta-coordinated with a distorted square pyramidal geometry, supported by the Cu(II) ion coordinated to the SNS ligand in a meridional arrangement. Complex <strong>1</strong> is crystallized as an anhydrous dimer (<strong>1</strong>) and as a hydrate (<strong>1</strong>·<strong>H₂O</strong>). Complex <strong>2</strong> is crystallized as pure phase <strong>2</strong> and as two solvates, with dichloromethane as solvent in the first (<strong>2.DCM</strong>) and acetonitrile in the second (<strong>2.ACN</strong>). The crystal structures of all five phases have been determined. The flexibility of the Cu⋯Cl semi-coordinate bond was demonstrated through the crystallographic and theoretical calculations. These interactions were analyzed using the Quantum Theory of Atoms in Molecules (QTAIM). Data analysis indicated that the Cu⋯Cl bond is easily stretchable; the distances of the Cu⋯Cl semi-coordinate bonds vary significantly between <strong>1</strong> phases, and between <strong>2</strong> phases. In the case of <strong>1</strong>·<strong>H₂O</strong>, water molecules acted like molecular pliers, with hydrogen bonding interactions pushing the copper ion closer. This resulted in a shorter Cu⋯Cl bond in <strong>1</strong>·<strong>H₂O</strong>, which is 0.05 Å shorter than in <strong>1</strong>. Consequently, the Cu-S bond distances were elongated by 0.03 Å. Additionally, the S1-Cu1-S2 angles in <strong>1</strong>·<strong>H₂O</strong> are 5° closer to a linear arrangement compared to the non-hydrated complex <strong>1</strong>, due to the proximity of the two copper centers. For the three phases of <strong>2</strong>, the Cu⋯Cl semi-coordinate variation range is 0071 Å. Furthermore, the two dimers were analyzed using various techniques, including spectroscopic methods (UV–visible, IR), thermal analysis (TGA), and electrochemistry.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"276 ","pages":"Article 117542"},"PeriodicalIF":2.4,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850702","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":"Photoelectrocatalytic materials with complexes of two different transition metals as structure-directing agents","authors":"Li Wang ,&nbsp;Liming Qi ,&nbsp;Hong Pan ,&nbsp;Gele Teri ,&nbsp;Menghe Baiyin","doi":"10.1016/j.poly.2025.117543","DOIUrl":"10.1016/j.poly.2025.117543","url":null,"abstract":"<div><div>In recent years, chalcogenides have attracted considerable attention in photoelectrocatalysis. In this study, we report the synthesis of four chalcogenidoarsenates [Ni_0.5Zn_0.5(en)₃]₂As₂S₅ (en = ethylenediamine) (<strong>1</strong>); [Ni_0.5Zn_0.5(en)₃]₂As₂Se₅ (<strong>2</strong>); [Ni_0.5Cu_0.5(en)₃]₂As₂Se₅ (<strong>3</strong>) and [Cu_0.5Zn_0.5(en)₃H₂]As₂Se₇ (<strong>4</strong>) via a solvothermal method. Notably, each compound incorporates two distinct transition metals within the same complex—a phenomenon that has not been previously reported in arsenic chalcogenides. All four compounds exhibit zero-dimensional (0-D) clustered structures composed of complexes and anions, wherein two different transition metals occupy equivalent positions within the complexes. The photoelectrical properties of compounds <strong>1</strong>–<strong>4</strong> were systematically investigated, revealing good reproducibility and higher photocurrent densities. We also tested the UV–visible diffuse reflection spectra that the band gaps of <strong>1</strong>–<strong>4</strong> were 1.67 eV, 1.70 eV, 1.90 eV, and 1.78 eV, respectively, which suggested that these compounds had properties of semiconductor. Additionally, their photocatalytic performance was evaluated, demonstrating good degradation of crystal violet (CV); specifically, compound <strong>2</strong> achieved a photodegradation efficiency of 78.49 % upon irradiation.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"276 ","pages":"Article 117543"},"PeriodicalIF":2.4,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143817569","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":"Neutral and positively charged indium(III) phthalocyanines: Comparative evaluation of the effect of light and ultrasound-assisted light stimulation on singlet oxygen production and DNA interaction analysis","authors":"Öznur Dülger Kutlu","doi":"10.1016/j.poly.2025.117530","DOIUrl":"10.1016/j.poly.2025.117530","url":null,"abstract":"<div><div>Nowadays, the development of sonophoto-activated phthalocyanine-based therapeutic agents and studies to determine their photochemical and sono-photochemical properties are very important in improving the success of the treatment of cancer with sonophotodynamic therapy (SPDT). Indium(III) phthalocyanines are among the most effective ones with their high singlet oxygen generation potential. Herein, a neutral indium(III) phthalocyanine (<strong>2</strong>) and its water-soluble cationic indium(III) phthalocyanine derivative (<strong>2a</strong>) were synthesized. The synthesized phthalocyanines were sonochemically, photochemically and sono-photochemically excited and the excitation method effect on singlet oxygen generation was systematically studied by a comprehensive analysis. The experimental measurements indicated that exceptionally high quantum yields were obtained following sono-photochemical investigations. In addition to photochemical and sono-photochemical studies, the interaction of <strong>2a</strong> with deoxyribonucleic acid (DNA) was investigated. The DNA binding constant (K_b) for <strong>2a</strong> is 1.66 × 10⁶ M⁻¹ and the quenching constant (Kq) is 8.18 × 10¹³ M⁻¹s⁻¹. The results indicate that these sensitizers may serve as potential candidate sensitizer molecules for application in advanced cancer therapies.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"275 ","pages":"Article 117530"},"PeriodicalIF":2.4,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143817093","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}