Polyhedron最新文献

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New and robust magnetically recoverable catalyst for the green synthesis of benzothiazoles and benzoxazoles

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron

Pub Date : 2025-04-22 DOI: 10.1016/j.poly.2025.117564

Fadhel F. Sead , Vicky Jain , Roopashree R , Anita Devi , Aditya Kashyap , Girish Chandra Sharma , Pushpa Negi Bhakuni , Mosstafa Kazemi , Ramin Javahershenas

In this study, we present the development of a groundbreaking, magnetically reusable nanocatalyst designed to streamline the condensation reactions of 2-aminobenzenethiol and 2-aminophenol derivatives with aryl nitriles. This process results in the efficient formation of various 2-substituted benzoxazole and benzothiazole derivatives, all while adhering to environmentally friendly practices. The catalyst employed in our research is a complex formed from 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol and CuCl₂, which is skillfully immobilized on Fe₃O₄ nanoparticles, yielding the composite known as Fe₃O₄@Diol-AHEB-CuCl₂. The remarkable efficiency of this catalytic system is evident from the high to outstanding yields achieved for all products, showcasing its superior catalytic performance. Furthermore, our experimental findings reveal the impressive durability of the Fe₃O₄@Diol-AHEB-CuCl₂ catalyst, as it maintains its catalytic activity even after being recycled and reused up to eight times without a significant decline in performance. This study highlights the considerable advantages offered by this innovative catalytic approach over traditional methods, which include heightened efficiency in product yield, minimized reaction times, the use of ethanol as a green solvent, straightforward isolation of the catalyst, and a robust activity profile. These features collectively underscore the promising outlook for this catalytic system in the synthesis of valuable chemical compounds.

{"title":"New and robust magnetically recoverable catalyst for the green synthesis of benzothiazoles and benzoxazoles","authors":"Fadhel F. Sead , Vicky Jain , Roopashree R , Anita Devi , Aditya Kashyap , Girish Chandra Sharma , Pushpa Negi Bhakuni , Mosstafa Kazemi , Ramin Javahershenas","doi":"10.1016/j.poly.2025.117564","DOIUrl":"10.1016/j.poly.2025.117564","url":null,"abstract":"<div><div>In this study, we present the development of a groundbreaking, magnetically reusable nanocatalyst designed to streamline the condensation reactions of 2-aminobenzenethiol and 2-aminophenol derivatives with aryl nitriles. This process results in the efficient formation of various 2-substituted benzoxazole and benzothiazole derivatives, all while adhering to environmentally friendly practices. The catalyst employed in our research is a complex formed from 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol and CuCl<sub>2</sub>, which is skillfully immobilized on Fe<sub>3</sub>O<sub>4</sub> nanoparticles, yielding the composite known as Fe<sub>3</sub>O<sub>4</sub>@Diol-AHEB-CuCl<sub>2</sub>. The remarkable efficiency of this catalytic system is evident from the high to outstanding yields achieved for all products, showcasing its superior catalytic performance. Furthermore, our experimental findings reveal the impressive durability of the Fe<sub>3</sub>O<sub>4</sub>@Diol-AHEB-CuCl<sub>2</sub> catalyst, as it maintains its catalytic activity even after being recycled and reused up to eight times without a significant decline in performance. This study highlights the considerable advantages offered by this innovative catalytic approach over traditional methods, which include heightened efficiency in product yield, minimized reaction times, the use of ethanol as a green solvent, straightforward isolation of the catalyst, and a robust activity profile. These features collectively underscore the promising outlook for this catalytic system in the synthesis of valuable chemical compounds.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"276 ","pages":"Article 117564"},"PeriodicalIF":2.4,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143870902","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}

引用次数: 0

Unsymmetrical amidinate complexes of cobalt and manganese: Synthesis, structure and catalytic properties

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron

Pub Date : 2025-04-21 DOI: 10.1016/j.poly.2025.117562

Xinhua Hu , Hongbo Tong , Meisu Zhou

Unsymmetrical amidinate Co(Ⅱ) complexes [Co{N(2,6-ⁱPr₂C₆H₃)C(Ph)N(SiMe₃)}₂] (1,1a) and Mn(Ⅱ) complex [Mn{N(2,6-ⁱPr₂C₆H₃)C(Ph)N(SiMe₃)}₂PhCN] (3) were synthesized and characterized. Their single crystal X-ray diffraction results were presented to analyze the differences in crystal formation. These complexes were used as catalyst in the addition reaction of aromatic amines with N,N’-diisopropylcarbodiimide. Complex 1 exhibits relatively higher catalytic activity. Especially in the addition reaction of 2,6-diisopropylaniline, which has large steric hindrance, with N,N’-diisopropylcarbodiimide in THF solvent, the catalyzed yield could be up to 99 %.

引用次数: 0

Exploring the chemistry of divalent P(I) compounds: An insight from theory

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron

Pub Date : 2025-04-20 DOI: 10.1016/j.poly.2025.117561

Bijoy Ghosh , Sanchaita Rajkhowa , Bitupon Borthakur

Density Functional Theory (DFT) calculations were employed to explore the fascinating electronic and ligand properties of a range of carbene-phosphinidene adducts. All the molecules feature varying degrees of double bond character between the phosphorus and central carbon atom of the carbene moiety. Moreover, inspection of molecular orbitals reveals the presence of two lone pairs (σ- and π-symmetry) concentrated at the phosphorus atom in all adducts thereby indicating double donation ability of all the carbene-phosphinidene adducts. Both proton affinity and complexation energy calculations indicate the dibasic nature of the carbene-phosphinidene adducts considered in this study.

引用次数: 0

Crystal structural characterization, molecular docking and ADMET analysis of new Cu(II) Schiff base complexes: Antiviral properties against SARS-CoV-2 and HPV

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron

Pub Date : 2025-04-18 DOI: 10.1016/j.poly.2025.117549

Mahdi Behzad , Liana Ghasemi , Alireza Abbasi

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.

{"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 , Liana Ghasemi , 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(SB<sup>1</sup>)(py)]ClO<sub>4</sub> and [Cu(SB<sup>2</sup>)]ClO<sub>4</sub>. The SB<sup>1</sup> ligand is a tridentate N<sub>2</sub>O-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 N<sub>3</sub>O-type SB<sup>2</sup> is derived from further condensation of the remaining amino group with methyl-2-pyridyl ketone. The crystal structure of [Cu(SB<sup>2</sup>)]ClO<sub>4</sub> 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(SB<sup>1</sup>)(py)]ClO<sub>4</sub> exhibited significant binding affinity, indicated by higher negative estimated free binding energy (EFBE) values with 6LU7 and the dimer form of [Cu(SB<sup>2</sup>)]ClO<sub>4</sub> 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}

引用次数: 0

Chemical modifications of ruthenium- TiO2 sensitizers: implications for electron transfer and light harvesting in DSSCs via computational approach

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron

Pub Date : 2025-04-16 DOI: 10.1016/j.poly.2025.117548

Zohreh Abdollahi, Sepideh Samiee, Zabiollah Mahdavifar

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.

{"title":"Chemical modifications of ruthenium- TiO2 sensitizers: implications for electron transfer and light harvesting in DSSCs via computational approach","authors":"Zohreh Abdollahi, Sepideh Samiee, 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 (TiO<sub>2</sub>)<sub>8</sub> 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 (TiO<sub>2</sub>)<sub>8</sub> 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}

引用次数: 0

Syntheses, characterization and Hirshfeld surface analyses of three new Co(II)-based coordination compounds with distinctive structures 具有独特结构的三种新型 Co(II) 配位化合物的合成、表征和 Hirshfeld 表面分析

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron

Pub Date : 2025-04-16 DOI: 10.1016/j.poly.2025.117547

Chong-Yuan Bi , Hao-Long Yu , Jie Yu , Mei-Chen Chu , Ran Dong , Yuan-Chun He

Three novel Co(II)-based coordination compounds 1–3 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 1 and 2 exhibit 0-periodic structures, while compound 3 is a 1-periodic network structure. The weak interactions (hydrogen bonding and CH⋯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 1 and 2 are constructed.

引用次数: 0

Designed Eu3+-functionalized nano-MOF fluorescence sensor for rapid recognition of oxytetracycline

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron

Pub Date : 2025-04-14 DOI: 10.1016/j.poly.2025.117546

Kuiyu Yi, Congyin Zhang

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.

{"title":"Designed Eu3+-functionalized nano-MOF fluorescence sensor for rapid recognition of oxytetracycline","authors":"Kuiyu Yi, 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 Eu<sup>3+</sup>-functionalized ZIF-8 (Eu<sup>3+</sup>@ZIF-8), has been triumphantly synthesized utilizing a streamlined and effective process. This fluorescence sensor ingeniously harnesses the robust complexation between oxytetracycline (OTC) and Eu<sup>3+</sup> ions within Eu<sup>3+</sup>@ZIF-8, markedly augmenting the characteristic fluorescence of Eu<sup>3+</sup> 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 Eu<sup>3+</sup>@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}

引用次数: 0

Nature inspired metal-organic frameworks: Challenges, innovations, and prospects

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron

Pub Date : 2025-04-14 DOI: 10.1016/j.poly.2025.117545

Annlyn Mary Joseph , Mahika Pramodh , Noel Abraham Thomas , Ramyashree M.S , S. Shanmuga Priya , K. Sudhakar , Muhammad Tahir

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.

{"title":"Nature inspired metal-organic frameworks: Challenges, innovations, and prospects","authors":"Annlyn Mary Joseph , Mahika Pramodh , Noel Abraham Thomas , Ramyashree M.S , S. Shanmuga Priya , K. Sudhakar , 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}

引用次数: 0

Theoretical insights into the separation of Am(III) and Eu(III) using N,O-hybrid ligands based on difuran skeletons

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron

Pub Date : 2025-04-11 DOI: 10.1016/j.poly.2025.117541

Weiqing Dong , Lin Dai , An Yong Li

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.

{"title":"Theoretical insights into the separation of Am(III) and Eu(III) using N,O-hybrid ligands based on difuran skeletons","authors":"Weiqing Dong , Lin Dai , 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 L<sup>1</sup> 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}

引用次数: 0

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]

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron

Pub Date : 2025-04-09 DOI: 10.1016/j.poly.2025.117544

Yadong Song , Kun Gao , Luxiao Zhou , Huahua Yu , Ronge Xing , Song Liu , Pengcheng Li , Yukun Qin

引用次数: 0

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