Polyhedron最新文献

{"title":"Constructing nanoflower-like semiconductor–insulator SrCO3/SrTiO3 heterojunction photocatalyst for the efficient removal of TC by the synergistic effect of adsorption and photocatalysis","authors":"Meng Wen,&nbsp;Qi Guo,&nbsp;Xiaoling Liu,&nbsp;Xiang Li,&nbsp;Heping Li,&nbsp;Haijuan Zhan,&nbsp;Wanyi Liu","doi":"10.1016/j.poly.2025.117420","DOIUrl":"10.1016/j.poly.2025.117420","url":null,"abstract":"<div><div>A combination of adsorption and photocatalysis is a promising method to degrade organic pollutants. Herein, the work adopts SrTiO₃ semiconductor coupled with insulator SrCO₃ via an in-situ solvent method to construct a heterojunction with built-in electric field (IEF) photocatalyst, which improves excellently the electrons-holes (h⁺-e^-) separation and adsorption performance on SrTiO₃. The close heterojunction and the IEF formed at the heterojunction interface enhance the transfer and separation of photogenerated carriers, generating more active substances. Meanwhile, the unique nanoflower structure of SrCO₃/SrTiO₃ and the introduction of SrCO₃ provide more adsorption sites and active centers, which is conducive to the adsorption and activation of TC. Thus, the maximum adsorption capacity of SrCO₃/SrTiO₃ could be up to 47.15 mg/g^-¹ within 30 min. Compared with pure SrTiO₃, SrCO₃/SrTiO₃ exhibited the excellent removal of tetracycline hydrochloride (TC) (120 min, 90.5 %) via the synergistic effect of adsorption and photocatalysis under visible light, and its photocatalytic reaction rate was 24.79 and 3 times higher than SrCO₃ and SrTO₃, individually. h⁺and •O₂^– played a pivotal role in TC degradation. Additionally, the adsorption behavior of TC on SrCO₃/SrTiO₃ composite and the photocatalytic degradation mechanism of SrCO₃/SrTiO₃ were investigated in detail. This work provides a new idea for improving the photocatalytic performance of SrTiO₃ and the application of insulators in photocatalysis.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"271 ","pages":"Article 117420"},"PeriodicalIF":2.4,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429193","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":"Keggin and Anderson POM-based hybrids modified by 4-pyridinepropanol: Synthesis, crystal structures, photophysical and DNA binding properties","authors":"Eyüp Akgün ,&nbsp;Büşra Albayrak Mısır ,&nbsp;Sabahattin Comertpay ,&nbsp;Muhammet Köse ,&nbsp;Mehmet Tümer","doi":"10.1016/j.poly.2025.117418","DOIUrl":"10.1016/j.poly.2025.117418","url":null,"abstract":"<div><div>In this study, we synthesized two hybrid compounds based on Anderson [C₁₆H₃₄N₂Mo₆AlNaO₂₈] (AL) and Keggin [C₃₂H₄₈N₄Mo₁₂SiO₄₄] (KL) polyoxometalate (POM) and characterized their structures by various spectroscopic methods. In order to decorate Anderson and Keggin POM compounds, 4-pyridinepropanol (4-PyP-OH) compound was used and the organic–inorganic hybrids were prepared. The single crystals of the organic–inorganic hybrids AL and KL were obtained from aqueous solution and their molecular structures were solved by X-ray crystallography method. DNA binding properties of the hybrids AL, KL, POMs and 4-PyP-OH were investigated by the electronic spectroscopy and viscosity measurements. The emission and excitation properties of the compounds were investigated by the photoluminescence method. The redox properties of the compounds were investigated by cyclic voltammetry method in the −1.0 – 1.5 V range and it was determined that they generally exhibit irreversible redox events in this potential range. Thermal behaviours of the hybrids AL and KL in the 20–750 °C temperature range were investigated by the thermal methods.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"269 ","pages":"Article 117418"},"PeriodicalIF":2.4,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148718","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":"Structural characterization, theoretical, and antibacterial activity study of halogen-η3-allylpalladium(II) complexes incorporating 2-, 3- and 4-pyridyl-methylen-4-methylumbelliferone esters","authors":"Willyfredo Fragoso–Soto ,&nbsp;Diego Martínez-Otero ,&nbsp;Irais Sánchez-Ortega ,&nbsp;Julián Cruz–Borbolla ,&nbsp;José Manuel Vásquez-Pérez ,&nbsp;Simplicio González–Montiel","doi":"10.1016/j.poly.2025.117414","DOIUrl":"10.1016/j.poly.2025.117414","url":null,"abstract":"<div><div>A series of 2-, 3- and 4-pyridyl-methylen-4-methylumbelliferone esters ligands (<strong>1</strong> – <strong>3</strong>) and their chloro- and bromo-η³-allylpalladium(II) complexes (<strong>Pd1</strong> – <strong>Pd6</strong>) were designed, synthetized, and characterized. Solution-phase studies by ¹H and ¹³C NMR spectroscopy of <strong>Pd1</strong> – <strong>Pd6</strong> revealed the presence of the allyl fragment which suggested the coordination of the ligands (<strong>1</strong> – <strong>3</strong>) towards Pd(II). GIAO/DFT studies were performed to predict the molecular structures of <strong>Pd1</strong> – <strong>Pd6</strong> by comparing the experimental and theoretical ¹H and ¹³C NMR chemical shifts. The molecular structure of <strong>1</strong>, <strong>1a</strong>, <strong>2</strong>, <strong>3</strong>, <strong>Pd1</strong> and <strong>Pd4</strong> was determined by X-ray crystallographic analysis. The molecular structure of <strong>Pd1</strong> and <strong>Pd4</strong> reveals that 2-pyridyl-methylen-4-methylumbelliferone ester ligand (<strong>1</strong>) is coordinated to the palladium (II) center via a monodentate fashion through the nitrogen atom of the pyridinyl fragment and allyl group is binding via a η³ fashion in an overall five-fold coordination geometry completed with a halogen atom (chloro in <strong>Pd1</strong> and bromo in <strong>Pd4</strong>, respectively). The crystal packing is stabilized by a variety of weak intermolecular conventional and non-conventional interactions involving C<img>H•••O/N/Hal hydrogen bonds, π•••π, lone pair•••π and C<img>H•••<em>π</em> interactions, which have been analyzed by Hirshfeld surface analysis. All halogen-η³-allylpalladium(II) complexes displayed potential activities against both Gram-positive (<em>Listeria monocytogenes</em> and <em>Staphylococcus aureus</em>) and Gram-negative (<em>Escherichia coli</em> and <em>Salmonella</em> spp.)</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"269 ","pages":"Article 117414"},"PeriodicalIF":2.4,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148721","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":"Bismuth and transition metal complexes as potent anti-Helicobacter pylori agents: A review","authors":"Xiaofeng Zhou,&nbsp;Jian-wei Yun","doi":"10.1016/j.poly.2025.117413","DOIUrl":"10.1016/j.poly.2025.117413","url":null,"abstract":"<div><div>Helicobacter pylori (Hp) belongs to the genus spirillobacter and generally colonizes the human stomach, frequently causing the various gastric diseases. The conventional antibiotics are often applied for the treatment of Hp infection, but their overuses prompting Hp to form a biofilm will reduce its susceptibility to antibiotics, thus resulting in antibiotic resistance to severely affect the therapy of Hp infection. Interestingly, the eradication rate of Hp increases when antibiotics are combined with bismuth complex-based agents that include colloidal bismuth subcitrate (CBS), bismuth subsalicylate (BSS) and ranitidine bismuth citrate (RBS), due to the synergistic activity of antibiotics and bismuth complexes, while no reports of resistance to bismuth complexes until now, so it is reasonable to select bismuth complex as an indispensable part of first-line therapy. As a result, the trivalent bismuth has been applied for the preparation of various bismuth complexes with efficient anti-Hp activities, appealing as the anti-Hp agents with low toxicity. Subsequently, some transition metal complexes with the better anti-Hp activities are also designed and synthesized. We believe that the development of new bismuth and transition metal complexes as anti-Hp agents may be a promising approach to increase the eradication rate of Hp infection. This review summarizes the most striking advances in the syntheses, crystal structures, and anti-Hp activities of bismuth and transition metal complexes, which attempt to not only reveal a correlation between their structural features and anti-Hp activities, but also offer the helpful guidance for the researchers in the future development of new bismuth and other important bio-metal complexes as the efficient anti-Hp agents.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"269 ","pages":"Article 117413"},"PeriodicalIF":2.4,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148719","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":"Reactions of [Ru3(CO)10(µ-dppe)] towards tetramethylthiourea and N,N′-diisopropylthiourea: Generation of tri- and tetraruthenium carbonyl clusters bearing bridging/chelating dppe, triply/quadruply bridging sulfido and aminocarbene ligands","authors":"Md. Nazmul Huda ,&nbsp;Md. Abdullah Al Mamun ,&nbsp;Joyanta K. Saha ,&nbsp;Vladimir N. Nesterov ,&nbsp;Tareque S.M. Abedin ,&nbsp;Shariff E. Kabir","doi":"10.1016/j.poly.2025.117411","DOIUrl":"10.1016/j.poly.2025.117411","url":null,"abstract":"<div><div>Two new sulfur-capped ruthenium clusters, a triruthenium [Ru₃(CO)₇(μ-dppe)(μ₃-S)₂] (<strong>1</strong>) (41% yield) and a tetraruthenium [Ru₄(CO)₆(µ-CO)₂{η¹-C(NMe₂)₂}(κ²-dppe)(µ₄-S)₂] (<strong>2</strong>) (15% yield) were obtained from the reaction of dppe-bridged triruthenium cluster [Ru₃(CO)₁₀(μ-dppe)] [dppe = 1,2-bis(diphenylhosphino)ethane] with four equivalents of tetramethylthiourea in THF at reflux. A similar reaction with N,N′-diisopropylthiourea in the same solvent and temperature exclusively afforded <strong>1</strong>. Cluster <strong>1</strong> comprises an open Ru₃S₂ core capped by two μ₃-sulfido ligands resulting from activation of the C–S bond of the thiourea ligand, and the dppe ligand bridges the open Ru….Ru edge occupying axial sites. Cluster <strong>2</strong> provides a unique example of a Ru₄S₂ skeleton with a square-planar arrangement of the four ruthenium atoms, two quadruply bridging sulfido ligands on opposite faces of the cluster, a terminally coordinated tetramethyldiaminocarbene ligand, formed by desulfurization of tetramethylthiourea ligand, a chelating dppe and two bridging carbonyl ligands on adjacent Ru–Ru vectors. The molecular structures of <strong>1</strong> and <strong>2</strong> have been determined by spectroscopic (IR, ¹H NMR, and ³¹P{¹H} NMR) data and single-crystal X-ray diffraction analysis. The bonding of these new compounds has been examined using DFT optimization and topological analysis using atoms in molecules (AIM) quantum theory.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"269 ","pages":"Article 117411"},"PeriodicalIF":2.4,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143147747","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":"Bonding and reactivity study of chalcogen adducts of N-heterocyclic Silylene and Germylene: Fisher-carbene like bond polarity in heavier main group adducts","authors":"Linta Mary Jose ,&nbsp;Susmita De","doi":"10.1016/j.poly.2025.117412","DOIUrl":"10.1016/j.poly.2025.117412","url":null,"abstract":"<div><div>The chalcogen-stabilized <em>N</em>-heterocyclic carbenes, Imidazolin-2-chalcogenones (NHC=X, X  = O, S, Se), represent an important class of stable compounds with wide applications in catalysis. However, the chalcogen-stabilized <em>N</em>-heterocyclic Silylenes and Germylenes (NHE=X, E = Si, Ge; X  = O, S, Se), which could potentially lead to a new class of low valent compounds, are not yet isolated, while their Lewis-base-supported adducts are. Therefore, the nature of the Si/Ge-chalcogen (_NHEE = X) bond is investigated and compared to the _NHCC=X bond using quantum mechanical methods to elucidate the differences in the stability and reactivity. The NBO, AIM, and MO analyses suggest that the _NHEE=X bond in the heavier analogues exhibits a Fischer-carbene like bond polarity for the main group adduct, and the polarity decreases going down the group. The EDA-NOCV (Energy Decomposition Analysis combined with Natural Orbitals for Chemical Valence) analysis confirms that the bonding in NHE=X except for NHGe=Se can be best represented by considering one electron sharing and one donor–acceptor interaction between positively charged NHE fragment (_NHEE⁺) and negatively charged chalcogen, which confirms the polar nature of the E─X bond. On the other hand, the preference for the singlet electronic state is translated in double donor–acceptor interactions between two neutral fragments (NHGe and Se) in NHGe=Se. In addition, an in-plane hyperconjugative _NHEE ← X (π_parallel) interaction is also observed. Our analysis further confirms the preference for ammonia addition to the Silylene/Germylene centre, thus corroborating the experimentally reported reactivity of Lewis base stabilized NHE=X.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"269 ","pages":"Article 117412"},"PeriodicalIF":2.4,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143147326","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 mixed-ligand metal complexes containing anisic acid/nicotinamide ligands. Their synthesis, structural characterization and biological applications","authors":"Esra Çataldağ ,&nbsp;Dursun Ali Köse ,&nbsp;Gizem Özlük ,&nbsp;Onur Şahin","doi":"10.1016/j.poly.2025.117410","DOIUrl":"10.1016/j.poly.2025.117410","url":null,"abstract":"<div><div>In this study, five different <em>p-</em>methoxybenzoate (anisate)-nicotinamide complex compounds, whose central atoms are transition metal cations (Mn²⁺, Co²⁺, Ni²⁺, Cu²⁺ and Zn²⁺), were synthesized and their structural characterizations were investigated. In addition, the antibacterial and antifungal properties of the compounds against various biological derivatives were investigated by disk diffusion method. Elemental analysis, magnetic susceptibility, FTIR spectra, thermoanalytical TG-DTG/DTA analysis and single crystal X-ray diffraction methods were used to determine the structural characterizations of the compounds. It was determined that the complexes containing Co²⁺ and Ni²⁺ cations, whose single crystal structures were solved, were isostructured. It was suggested that the coordination properties of the other three coordination compounds centered on Mn²⁺, Cu²⁺ and Zn²⁺ were like the solved structures because of the similarity of thermal and spectroscopic analysis results. Due to the nature of the metal cation, it was predicted that only the Cu²⁺ complex was in fivefold coordination and the coordination was completed with two anisate anions, two neutral nicotinamide ligands and one crystal water. It was determined that the other four complex structures were in sixfold coordination and that they completed their coordination with one more crystal water, unlike the Cu²⁺ complex. It was also seen that the complex with the Co²⁺ central atom contained two hydrate waters, unlike the other complexes. The presence of water molecules in the coordination compounds and the thermal decomposition steps of the structures were determined by TG/DTA curves.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"269 ","pages":"Article 117410"},"PeriodicalIF":2.4,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148720","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":"Efficiently catalytic glycerol to solketal through acetalization over sulfated UiO-66","authors":"Wu Wang ,&nbsp;He Gong","doi":"10.1016/j.poly.2025.117407","DOIUrl":"10.1016/j.poly.2025.117407","url":null,"abstract":"<div><div>Herein, a facile synthetic approach was developed to prepare sulfated UiO-66 (named as UiO-SO₃H-X, X represents the molar fraction of the sulfonated ligand). UiO-SO₃H-X were comprehensively characterized using powder X-ray diffraction (pXRD), Fourier Transform Infrared Spectrometer (FTIR), X-ray photoelectron spectroscopy (XPS), Thermal Gravimetric Analyzer (TGA), N₂ adsorption–desorption, Transmission Electron Microscope (TEM) analyses. The sulfonic acid groups were uniformly dispersed throughout the crystalline framework. Notably, UiO-SO₃H-30 exhibits superior catalytic activity and durability in the acetalization reaction of solketal from glycerol. Glycerol conversion of 79.6 % with a solketal selectivity of 99.5 % was achieved at 60 °C, while maintaining initial activity for 5 consecutive cycles. Meantime, UiO-SO₃H-30 possesses a maximum turnover frequency (TOF) of 272.3 h⁻¹ for per acid site, which is superior than most heterogeneous acid catalysts. This work supplies a feasible method to synthesize upstream by product of biodiesel, producing significant influence for biomass utilization in chemical industry fields.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"269 ","pages":"Article 117407"},"PeriodicalIF":2.4,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148716","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":"Investigating the DNA binding properties of diruthenium complexes incorporating carboxylated chalcone ligands with phenyl, naphthyl or anthryl moieties","authors":"Jiaxin Zou ,&nbsp;Songyang Zhang ,&nbsp;Bo Zhang ,&nbsp;Peter P.F. Lee ,&nbsp;Rakesh Ganguly ,&nbsp;Yong Leng Kelvin Tan","doi":"10.1016/j.poly.2025.117409","DOIUrl":"10.1016/j.poly.2025.117409","url":null,"abstract":"<div><div>Sixteen diruthenium sawhorse and cationic complexes with carboxylated chalcone ligands incorporating phenyl, naphthyl and anthryl moieties have been synthesized and characterized. The cationic complexes were found to be more soluble in aqueous medium than the neutral sawhorse compounds. DNA binding studies carried out for the cationic complexes indicate that the presence of the phenyl, naphthyl and anthryl units influenced the selectivity of the complexes towards quadruplex or duplex DNA.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"269 ","pages":"Article 117409"},"PeriodicalIF":2.4,"publicationDate":"2025-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143147325","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":"Correlations in Cu-based chalcogenides for optical and transport performance in sustainable technologies: First-principles calculation","authors":"M.M. Moharam ,&nbsp;Muhammad Irfan ,&nbsp;Sana Ullah Asif ,&nbsp;Hesham M.H. Zakaly","doi":"10.1016/j.poly.2025.117388","DOIUrl":"10.1016/j.poly.2025.117388","url":null,"abstract":"<div><div>Researchers have taken an interest in semiconductor chalcogenide compounds because of the wide variety of physical properties that these compounds exhibit. The study of the elastic, optical, and thermoelectric properties of Cu-based AlCu₃PbX₄ (X = S, Se, Te) chalcogenides has been conducted using the PBEsol-mBJ scheme within the framework of Density Functional Theory (DFT). The calculated band structure shows that both direct band gaps are semiconducting (1.0 eV–1.8 eV) as the valence band maximum (VBM) is primarily formed of Cu-d states. The conduction band minima (CBM) is primarily Al/Pb-s, p states. The optical and thermoelectric properties of AlCu₃PbX₄ (X = S, Se, Te) have been thoroughly examined using first-principles calculations. The dielectric function analysis reveals a static dielectric constant of 5.5–8.6, with significant peaks in the visible and ultraviolet regions. The refractive index varies between 2.0 and 2.8, while the absorption coefficient reaches a maximum of 180 cm⁻¹ in the UV range, indicating strong optical absorption. These materials exhibit high reflectivity (&gt;40 %) at photon energies exceeding 4 eV and a plasmon energy loss peak near 13 eV. Zener anisotropy factor deviating from 1, indicates anisotropic elastic behavior, while Pugh’s ratio (B/G), which is less than 1.75 for these materials, further classifies them as brittle in nature. Thermoelectric investigations using Boltztrap show high Seebeck coefficients of 250–400 µV/K, power factors of 2.0 × 10¹⁰ to 8.0 × 10¹⁰ W/mK²s, and impressive dimensionless figure-of-merit (ZT) values of 0.1–1.1 at temperatures (∼800 K), demonstrating their potential for high-efficiency thermoelectric applications. These findings suggest that AlCu₃PbX₄ compounds are promising candidates for energy-efficient thermoelectric and optoelectronic devices.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"269 ","pages":"Article 117388"},"PeriodicalIF":2.4,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148713","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}