Polyhedron最新文献

{"title":"Advanced method for increased singlet oxygen quantum yield for diaxially chalcone derivative silicon (IV) phthalocyanines","authors":"Gürkan Karanlık ,&nbsp;Ceren Can Karanlık ,&nbsp;Çiğdem Yörür Göreci ,&nbsp;Ali Erdoğmuş","doi":"10.1016/j.poly.2025.117696","DOIUrl":"10.1016/j.poly.2025.117696","url":null,"abstract":"<div><div>This paper includes both the synthesis and photophysical, photochemical and sono-photochemical properties of three novel diaxially heteroaromatic hybrid chalcone substituted silicon (IV) phthalocyanine complexes (<em>SC-Pc, NC-Pc</em> and <em>BrC-Pc</em>). In sono-photochemical methods, both ultrasound and light were used for excitation of sensitizers. These synergistic effects helped to enhance singlet oxygen generation. Singlet oxygen quantum yield (Φ_Δ), was calculated as 0.24, 0.68 and 0.72 for <em>SC-Pc, NC-Pc</em> and <em>BrC-Pc</em>, respectively, using only the light irradiation in photochemical method (PDT), while these values were increased to 0.40 for <em>SC-Pc</em>, 1.02 for <em>NC-Pc</em> and 0.92 for <em>BrC-Pc</em> using both light and ultrasound irradiation together in sono-photochemical method (SPDT). This study will contribute to the limited literature by demonstrating the potential of chalcone-substituted phthalocyanine derivative sensitizers to enhance singlet oxygen generation through the sono-photochemical method.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"280 ","pages":"Article 117696"},"PeriodicalIF":2.4,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144679239","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":"Synthesis, structure and spectroscopic studies of a series of neutral cu(II) complexes of N2O2 coordinating optically active amino alcohol receptor","authors":"Amar Hens","doi":"10.1016/j.poly.2025.117685","DOIUrl":"10.1016/j.poly.2025.117685","url":null,"abstract":"<div><div>This work focuses on the synthesis and characterization of a series of three optically active amino alcohol reduced Schiff base Cu(II) complexes using a combined experimental and theoretical approach. The synthesized ligands and complexes were characterized through various spectroscopic techniques, including elemental analysis, ¹H NMR, IR, ESI-MS, and UV–vis spectroscopy. Additionally, the X-ray structure of one complex has been reported. The optimization results indicate that the Cu(II) center in the studied complexes has a distorted square pyramidal geometry (with a τ value of approximately 0.3). Furthermore, the electronic excitation energies of the Cu(II) complexes were calculated using time-dependent density functional theory in the solution phase. The TDDFT method was employed to analyze the nature of the highly intense and well-resolved bands observed in the complexes. The electrochemical behaviors of the complexes were investigated through cyclic voltammetry, revealing similar behavior among all the complexes. They exhibited a pair of current peaks in the voltage range of −0.5 to +1.5 V. The paramagnetic complexes were subjected to EPR spectroscopy at 77 K in MeCN, which showed an axial symmetric system (²B_1g) of square pyramidal coordination around the metal center in the EPR spectra of the pentacoordinated Cu(II) complexes.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"280 ","pages":"Article 117685"},"PeriodicalIF":2.4,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663199","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":"Two new 2D cd(II) coordination polymers based dicarboxylate and bis(benzimidazole) mixed-ligands: Synthesis, structures and luminescence sensing of enrofloxacin","authors":"Xiao-Chen Deng,&nbsp;Zi-Han Gao,&nbsp;Guang-Hua Cui","doi":"10.1016/j.poly.2025.117684","DOIUrl":"10.1016/j.poly.2025.117684","url":null,"abstract":"<div><div>Two new ternary Cd(II) coordination polymers (CPs), namely {[Cd_1.5(L)(TBTA)_1.5(H₂O)]·2.5H₂O}_<em>n</em> (<strong>1</strong>) and {[Cd_1.5(L)(TCPA)_1.5(H₂O)]·3H₂O}_<em>n</em> (<strong>2</strong>) (L = 1,3-bis(N-pyridyl-benzimidazol-4-yl)-2-oxopropane, H₂TBTA = 2,3,5,6-tetrabromoterephthalic acid, H₂TCPA = 2,3,5,6-tetrachloroterephthalic acid) were hydrothermally synthesized and characterized. CPs <strong>1</strong> and <strong>2</strong> show 2D new 3,4-connected layer which further assemble into 3D supramolecular framework via hydrogen−bonding interactions. Fluorescence sensing experiments display that two CPs were highly selective for sensing enrofloxacin in an aqueous solution with the limit of defections being 1.76 × 10⁻⁶ and 4.89 × 10⁻⁷ mol·L⁻¹, respectively. The fluorescence resonance energy transfer is decisive for the fluorescence quenching of two CPs.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"280 ","pages":"Article 117684"},"PeriodicalIF":2.4,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655195","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":"Novel azaphalocyanines containing thymol and carvacrol: Investigation of fluorescence properties","authors":"Günay Kaya Kantar","doi":"10.1016/j.poly.2025.117679","DOIUrl":"10.1016/j.poly.2025.117679","url":null,"abstract":"<div><div>Aryloxyazaphthalocyanines (AzaPcs) with different phenol derivatives have been extensively studied in the literature due to their photophysical properties. However, incorporating natural bulky phenols such as Thymol and Carvacrol into AzaPcs remains underexplored. In this study, novel Thymol- and Carvacrol-substituted AzaPcs were synthesized via a solvent-free method, and their structural and fluorescence properties were systematically investigated. The molecular structures of the synthesized compounds were characterized using Fourier-transform infrared (FT-IR) spectroscopy, ultraviolet-visible (UV–Vis) spectroscopy, proton and carbon nuclear magnetic resonance (¹H and ¹³C NMR) spectroscopy. Fluorescence emission studies in dimethyl sulfoxide (DMSO) revealed that all synthesized Zn-azaPcs exhibited red fluorescence. The fluorescence behavior was further analyzed regarding Stokes shifts, fluorescence quantum yields (Φ_f), and aggregation tendencies. Notably, octa-substituted Zn-azaPcs exhibited superior fluorescence quantum yields compared to their tetra-substituted counterparts, with Φ_f values reaching 0.22 for 3a and 0.19 for 4a. The presence of Zn²⁺ in the macrocyclic core was found to enhance fluorescence efficiency by stabilizing the electronic structure and minimizing non-radiative decay pathways. Aggregation studies revealed that tetra-substituted Zn-azaPcs (1a and 2a) exhibited a higher tendency to aggregate, as indicated by broadened Q-bands in UV–Vis spectra and increased Stokes shifts. In contrast, octa-substituted derivatives (3a and 4a) demonstrated lower aggregation tendencies due to steric hindrance from bulky Thymol and Carvacrol groups, which limited π-π stacking interactions. This reduction in aggregation contributed to higher fluorescence efficiencies and reduced Stokes shifts. These findings provide insights into the structure-property relationships of AzaPcs and suggest their potential applications in optoelectronics and bioimaging, particularly in environments where aggregation-induced fluorescence quenching is a concern.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"280 ","pages":"Article 117679"},"PeriodicalIF":2.4,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655197","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":"Understanding binding behavior of human carbonic anhydrase II with aromatic benzenesulfonamides by molecular dynamics simulations and biophysical characterization","authors":"Loan T.T. Nguyen ,&nbsp;Mahshid Attarroshan ,&nbsp;Alexander J. Cutright ,&nbsp;Sean L. Stokes ,&nbsp;Joseph P. Emerson ,&nbsp;Steven R. Gwaltney","doi":"10.1016/j.poly.2025.117683","DOIUrl":"10.1016/j.poly.2025.117683","url":null,"abstract":"<div><div>Human carbonic anhydrase II (HCAII) catalyzes the hydrolysis of carbon dioxide to form the bicarbonate ion and a proton. The active site of HCAII contains a Zn²⁺ ion and three histidine residues located between hydrophobic and hydrophilic pockets. Sulfonamides can bind to the active site zinc and inhibit the enzyme. We have investigated a series of new inhibitor-based benzenesulfonamides for HCAII inhibition. Molecular docking and molecular dynamics (MD) calculations were used to determine how the inhibitors interact with HCAII, and Molecular Mechanics-Generalized Born Surface Area (MM/GBSA) calculations were used to calculate binding free energies and important interactions. Circular dichroism data showed a notable change in the protein structure when <em>para</em>-aminobenzenesulfonamide and 2-nitroimidazole-benzenesulfonamide bind to zinc(II), which was explained by the root mean squared fluctuation and secondary structure elements analysis. The MM/GBSA calculations gave binding affinities that are much more negative but in the same relative order as the measured binding affinities. Among a series of new inhibitors, <em>ortho</em>-9-amino-4,5-diazafluorenebenzenesulfonamide, <em>ortho</em>-9-amino-4,5-diazafluorenebenzenesulfonamide, and PaQ exhibited the most significant binding affinity to HCAII, making them promising candidates for further research in drug discovery or catalysis.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"280 ","pages":"Article 117683"},"PeriodicalIF":2.4,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144679240","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":"Crystal structure investigation, spectroscopy, quantum chemical studies, and biological evaluation of a Ni(II)-based hybrid material","authors":"Dorsaf Mezni ,&nbsp;Wiem Tahri ,&nbsp;Afef Gannouni ,&nbsp;R. Rajesh ,&nbsp;Hitler Louis ,&nbsp;L. Jouffret ,&nbsp;Daniel C. Ottah ,&nbsp;Riadh Kefi","doi":"10.1016/j.poly.2025.117680","DOIUrl":"10.1016/j.poly.2025.117680","url":null,"abstract":"<div><div>Over the last few decades, hybrid materials based on transition metal complexes and their wide variety of ligands have attracted increasing attention due to their multi-functionality, structural tunability, and wide range of biological and technological applications. In this study, the synthesis and structural characterization of a new complex compound [Ni(C₆H₉N₂)₂(H₂O)₄](SO₄)₂.4H₂O (abbreviated Ni-3AMP) were carried out. Single-crystal X-ray diffraction confirmed a triclinic crystal system with an octahedral Ni²⁺ coordination environment. Spectroscopic investigations, including FT-IR, UV–Vis, and photoluminescence analyses verified the presence of key functional groups including –OH, –NH₂, –C=C– etc. They revealed strong blue emission, with theoretical (DFT/CAM-B3LYP/LanL2DZ) calculations supporting the observed structural and electronic properties. The Hirshfeld surface analysis of Ni-3AMP shows that about 45 % of all the contacts are dominated by O⋯H type contacts, which are the hydrogen bond interactions of the C-H⋯O, N-H⋯O and O-H⋯O, type. The molecular docking simulation using two <em>P. aeruginosa</em> targets (7PTF and 7PTG) representing the ATPase domain of DNA gyrase subunit B demonstrated superior binding affinity with Ni-3AMP compared to ciprofloxacin (CIP), a standard antibacterial drug with binding affinities of −139.60 kJ/mol (7PTF@Ni-3AMP), −108.90 kJ/mol (7PTF@CIP), −130.27 kJ/mol (7PTG@Ni-3AMP), −110.84 kJ/mol (7PTF@CIP), and multiple hydrogen bonds of 11, 10, 5, 5 respectively. In vitro antimicrobial assays further revealed potent antibacterial activity, particularly against <em>P. aeruginosa</em> and <em>E. coli</em>, surpassing that of ciprofloxacin. These findings suggest that Ni-3AMP is a promising multifunctional agent with potential applications in biomedical therapeutics and optoelectronics.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"280 ","pages":"Article 117680"},"PeriodicalIF":2.4,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655198","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":"Comprehensive analysis of Sr3PCl3 absorber for solar cells using DFT, SCAPS-1D, and machine learning techniques","authors":"Md. Hafizur Rahman ,&nbsp;Foysal Ahmed ,&nbsp;Noureddine Elboughdiri ,&nbsp;Karim KRIAA ,&nbsp;Md. Sharif Uddin ,&nbsp;Md. Azizur Rahman ,&nbsp;Mst. Nazifa Tasnim ,&nbsp;Imed Boukhris ,&nbsp;Ali Akremi ,&nbsp;Jothi Ramalingam Rajabathar ,&nbsp;Mohd Taukeer Khan","doi":"10.1016/j.poly.2025.117676","DOIUrl":"10.1016/j.poly.2025.117676","url":null,"abstract":"<div><div>This study presents an integrated computational approach combining Density Functional Theory (DFT), SCAPS-1D simulations, and machine learning to design and optimize lead-free Sr₃PCl₃ perovskite-based solar cells. Although perovskite solar cells exhibit outstanding optoelectronic properties. However, the environmental and health hazards associated with lead-based materials present a major limitation. To address this, Sr₃PCl₃ is investigated as a potential absorber material. DFT calculations reveal that Sr₃PCl₃ possesses a direct bandgap of 1.641 eV, high absorption coefficients, and excellent stability, making it a promising candidate for photovoltaic applications. Device performance was analyzed using SCAPS-1D, examining various electron transport layers (ETLs), including WS₂, CdS, SnS₂, and ZnS. Optimization of absorber thickness and defect density was performed to enhance efficiency. Among the tested configurations, the structure employing SnS₂ as the ETL achieved the highest power conversion efficiency (PCE) of 18.58 %. Other configurations using WS₂, CdS, and ZnS exhibited PCEs of 17.70 %, 18.35 %, and 14.15 %, respectively. To further accelerate device optimization, machine learning models—specifically Ridge regression and CatBoost—were trained on 2187 SCAPS-1D simulation results. These models accurately predicted solar cell performance based on key parameters such as absorber thickness, defect density, and ETL characteristics. To enhance interpretability, techniques such as heatmaps and SHAP (SHapley Additive exPlanations) analysis were utilized to examine the influence of key parameters on device efficiency. This comprehensive framework, integrating first-principles calculations, numerical simulations, and machine learning, provides valuable insights into the development of stable, high-efficiency, lead-free perovskite solar cells. The findings underscore the potential of Sr₃PCl₃ as an environmentally friendly absorber material, advancing its prospects for next-generation optoelectronic applications.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"280 ","pages":"Article 117676"},"PeriodicalIF":2.4,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655194","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":"Bicyclic [3]ferrocenophanes from reductive couplings of 1,1′-bis(2-acetylvinyl)ferrocene: synthesis, structure, electrochemistry and anti-cancer evaluation","authors":"Mikołaj Ośmiański ,&nbsp;Piotr A. Guńka ,&nbsp;Anna Makal ,&nbsp;Anna M. Nowicka ,&nbsp;Agata Kowalczyk ,&nbsp;Patrycja Wińska ,&nbsp;Włodzimierz Buchowicz","doi":"10.1016/j.poly.2025.117677","DOIUrl":"10.1016/j.poly.2025.117677","url":null,"abstract":"<div><div>The intramolecular McMurry reaction of a ferrocenyl 1,1′-bis(<em>α</em>,<em>β</em>-unsaturated ketone) proceeds with formation of two carbon‑carbon bonds between the side arms. As a result, chiral bicyclic [3]ferrocenophanes, with cyclopentadiene or cyclopentane rings fused with the bridge, have been formed. The isomeric cyclopentadienes <strong>(±)-2a</strong> and <strong>2b</strong>, as well as <em>cis</em>-diol <strong>(±)-3</strong>, were isolated and thoroughly characterized by means of ¹H and ¹³C NMR spectroscopy, HR MS, single-crystal X-ray diffraction and cyclic voltammetry. The [3]ferrrocenophanes were tested for anti-cancer activity towards four cancer cell lines (MCF-7, MDA-MB-231, PC-3, K-562). The (<em>p</em>-hydroxyphenyl)boronic acid ester <strong>(±)-4</strong>, derived from diol <strong>(±)-3</strong>, displays the highest activity in the micromolar range (31.3 μM, PC-3 cells, 27.3 μM, K-562 cells). Mitochondrial membrane potential studies with <strong>(±)-4</strong> suggest its pro-apoptotic properties.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"280 ","pages":"Article 117677"},"PeriodicalIF":2.4,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663200","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":"Revealing the photochemical pathways of BODIPY-ruthenium(II) Polypyridyl complexes: Synthesis, characterization, and Photooxidation behavior","authors":"Saleh Sameer S. Sattar ,&nbsp;Nuray Esra Aksakal ,&nbsp;Elif Yıldız Gül ,&nbsp;Buse Köse ,&nbsp;Esra Tanrıverdi Eçik","doi":"10.1016/j.poly.2025.117675","DOIUrl":"10.1016/j.poly.2025.117675","url":null,"abstract":"<div><div>Photocatalysis is a powerful strategy for synthetic chemistry to overcome synthetic challenges and enable the production of new materials. In order to develop more sustainable photocatalytic transformations and discover new reactivities, the preparation of new photocatalysts and investigation of their effects are of great importance. In this study, ruthenium(II) polypyridyl complexes were focused on due to their versatile coordination chemistry, efficient photochemical activities and potential for improvement of photooxidation processes. BODIPY-Ruthenium(II) polypyridyl complexes were synthesized using a straightforward synthetic route, followed by detailed characterizations using spectroscopic techniques. The complexes showed strong absorption in the range 506–546 nm, moderate emission in the range 518–570 nm and singlet oxygen quantum yield in the range 0.12–0.46. In the photooxidation reaction of 1,5-Dihydroxynaphthalene in which only 1 % of the complexes were used as photocatalysts, a conversion rate of up to 50 % was achieved within 10 min. Photochemical behaviors such as efficient singlet oxygen production and enhanced photooxidation activity pointed to potential applications of the complexes in chemical transformation reactions and environmental remediation. The results provide insights into the design and optimization of these complexes for future photochemical applications.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"280 ","pages":"Article 117675"},"PeriodicalIF":2.4,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655196","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":"Synthesis and characterization of 1,1’-ferrocenic aryl carbonic and thiocarbonic anhydrides","authors":"Mohammad El-khateeb ,&nbsp;Matteo Cardoso ,&nbsp;Deeb Taher ,&nbsp;Frank Schaper","doi":"10.1016/j.poly.2025.117670","DOIUrl":"10.1016/j.poly.2025.117670","url":null,"abstract":"<div><div>The reactivity of 1,1′-ferrocenedicarboxylic acid (FcDA) toward aryl chloroformates and <em>O</em>-aryl chlorothioformates has been investigated to access novel ferrocene-derived (aryl carbonic) and (aryl thiocarbonic) anhydrides. The reactions of FcDA with phenyl and p-tolyl chloroformates in the presence of triethylamine afforded the corresponding bis(aryl carbonic) anhydrides, Fc(CO₂CO₂Ar)₂ [Fc = 1,1′-(C₅H₄)₂Fe; Ar = C₆H₅ (<strong>1a</strong>), p-C₆H₄CH₃ (<strong>1b</strong>)]. Similarly, treatment of FcDA with the analogous <em>O</em>-aryl chlorothioformates yielded bis(aryl thiocarbonic) anhydrides, Fc(C(<em>O</em>)SCO₂Ar)₂ [Ar = C₆H₅ (<strong>2a</strong>), p-C₆H₄CH₃ (<strong>2b</strong>)]. All compounds were characterized by UV–Vis, IR, ¹H-, and ¹³C{¹H}-NMR spectroscopy. Structural elucidation was further achieved by single-crystal X-ray diffraction, confirming the molecular architectures of the synthesized anhydrides. Density functional theory (DFT) calculations were performed at the PBE0/def2-TZVP level with CPCM solvation to further elucidate the electronic structures of the complexes. These theoretical results support the experimental UV–Vis data, offering insights into the nature of the observed electronic transitions and the frontier molecular orbitals involved.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"280 ","pages":"Article 117670"},"PeriodicalIF":2.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604176","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}