Applied Organometallic Chemistry最新文献

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Functionalized Gum Acacia Hydrogels With Silver Nanoparticles for Enhanced Antimicrobial and Environmental Applications 功能化阿拉伯胶水凝胶与银纳米粒子增强抗菌和环境应用
IF 3.7 2区 化学
Applied Organometallic Chemistry Pub Date : 2025-07-21 DOI: 10.1002/aoc.70309
Karanpreet Virk, Vinod Kumar, Abhinav Kumar, Sanjeev Kumar, Jyoti Gaur, Jasvir Dalal
{"title":"Functionalized Gum Acacia Hydrogels With Silver Nanoparticles for Enhanced Antimicrobial and Environmental Applications","authors":"Karanpreet Virk,&nbsp;Vinod Kumar,&nbsp;Abhinav Kumar,&nbsp;Sanjeev Kumar,&nbsp;Jyoti Gaur,&nbsp;Jasvir Dalal","doi":"10.1002/aoc.70309","DOIUrl":"https://doi.org/10.1002/aoc.70309","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, we report the green synthesis of multifunctional nanocomposite hydrogels by incorporating silver nanoparticles (Ag NPs) into gum acacia (GA)-grafted poly(methacrylic acid) (GA-g-poly(MAA)) and poly(methacrylic acid-aniline) (GA-g-poly(MAA-ANI)) matrices using microwave irradiation. The synthesized nanocomposites' structural, morphological, and thermal properties were characterized using XRD, FTIR, FESEM, and TGA analyses, confirming the uniform dispersion of Ag NPs. The Ag NP content in the hydrogels was 0.17 wt% for GA-g-poly(MAA)/Ag and 0.11 wt% for GA-g-poly(MAA-Ag-ANI). They enhanced thermal stability up to 450°C. Antibacterial and antifungal activity tests demonstrated significant efficacy, with inhibition zones of 4 mm for <i>Staphylococcus aureus</i>, 3 mm for <i>Escherichia coli</i>, and 4 mm for <i>Candida albicans</i>. Minimum inhibitory concentration (MIC) values were as low as 0.5 μg/mL against <i>C. albicans</i>. The hydrogels achieved 92% methylene blue (MB) removal from a 50-ppm solution using 2 g of hydrogel in 390 min, with an adsorption capacity of 45 mg/g. These results highlight these biocompatible, eco-friendly nanocomposites' exceptional antimicrobial and dye adsorption capacity, presenting them as promising candidates for antimicrobial therapies and environmental remediation solutions. These results demonstrate the potential of nanocomposites for advanced wound dressings and efficient water treatment systems.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 8","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144666266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
The Lewis Acid–Base Microenvironment-Induced Confinement of the Host Metal in Pd/Ce-MOF Drives Glycerol Carbonate Synthesis Pd/Ce-MOF中主金属的Lewis酸碱微环境约束驱动碳酸甘油合成
IF 3.7 2区 化学
Applied Organometallic Chemistry Pub Date : 2025-07-20 DOI: 10.1002/aoc.70316
Qunlei Luo, Shuqi Qi, Pingbo Zhang, Mingming Fan
{"title":"The Lewis Acid–Base Microenvironment-Induced Confinement of the Host Metal in Pd/Ce-MOF Drives Glycerol Carbonate Synthesis","authors":"Qunlei Luo,&nbsp;Shuqi Qi,&nbsp;Pingbo Zhang,&nbsp;Mingming Fan","doi":"10.1002/aoc.70316","DOIUrl":"https://doi.org/10.1002/aoc.70316","url":null,"abstract":"<div>\u0000 \u0000 <p>Pd/Ce-MOF has demonstrated exceptional potential as a highly efficient catalyst for the oxidative carbonylation of glycerol. Its superior catalytic performance, significantly surpassing that of Pd/Zn-MOF and Pd/Cu-MOF, is primarily attributed to the abundant Lewis acid–base pairs, which create a favorable microenvironment for electron transfer between the host and guest metals. This synergistic interaction enhances electron mobility, facilitating the efficient desorption of reactive intermediates. Furthermore, the induced confined anchoring process ensures highly dispersed and stable active sites, enabling Pd/Ce-MOF to maintain superior catalytic performance during glycerol carbonate synthesis. Under optimized conditions of 140 °C, 4 MPa, and 0.6% Pd confined immobilization amount, the catalyst achieved an impressive yield of 91.7% and a selectivity of 97.9% within 2 h, demonstrating both excellent efficiency and cost-effectiveness. Additionally, its stability was confirmed through repeated experiments, with the yield remaining at approximately 81% even after five cycles. Experimental results and theoretical calculations indicate that the strong host–guest metal interaction between Pd and Ce-MOF significantly reduces CO adsorption energy, thereby reducing the reaction activation energy and boosting catalytic activity.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 8","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144666224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Exploring the Antituberculosis, Anti-Inflammatory, and Antimicrobial Activities and Computational Potential of Quinoline-8-ol Azo Dye Complexes 探索喹啉-8-醇偶氮染料配合物的抗结核、抗炎和抗菌活性及其计算潜力
IF 3.7 2区 化学
Applied Organometallic Chemistry Pub Date : 2025-07-20 DOI: 10.1002/aoc.70310
Belaidi Mustapha, Abdulsalam A. Saleh, Reem El-Seifat, Saleh Bufarwa, Hamad Hasan, Dalal Moustafa
{"title":"Exploring the Antituberculosis, Anti-Inflammatory, and Antimicrobial Activities and Computational Potential of Quinoline-8-ol Azo Dye Complexes","authors":"Belaidi Mustapha,&nbsp;Abdulsalam A. Saleh,&nbsp;Reem El-Seifat,&nbsp;Saleh Bufarwa,&nbsp;Hamad Hasan,&nbsp;Dalal Moustafa","doi":"10.1002/aoc.70310","DOIUrl":"https://doi.org/10.1002/aoc.70310","url":null,"abstract":"<div>\u0000 \u0000 <p>This study delineates the biological potential, incorporating the antituberculosis, anti-inflammatory, and antimicrobial activities, of azoquinoline-8-ol dye complexes with metal ions Mn<sup>2+</sup> <b>(C1)</b>, Co<sup>2+</sup> <b>(C2)</b>, Ni<sup>2+</sup> <b>(C3)</b>, Cu<sup>2+</sup> <b>(C4)</b>, and Zn<sup>2+</sup> <b>(C5)</b> in tandem with their computational properties. (<b>C4</b>) was contraindicated by the strongest antitubercular activity (MIC: 2.67 ± 0.07 μg/mL), whereas the next was <b>(C5)</b> (MIC: 3.51 ± 0.16 μg/mL), exceeding the (MIC: 3.97 ± 0.06 μg/mL) of pyrazinamide. In the anti-inflammatory assay, <b>(C5)</b> showed the highest inhibition at (200 μM; 40.08%), compared to diclofenac sodium (DS) (38.63%). <b>C4</b> was most active against <i>Escherichia coli</i>, <i>Staphylococcus aureus</i>, and <i>Bacillus subtilis</i>, whereas antifungal activity was not very evident and was equally distributed among all the compounds. Molecular simulations indicated some marked differences in chemical properties, and <b>(C5)</b> had a wider energy gap, at (3.005 eV), making it less reactive than <b>(C4)</b>, which had greater reactivity at (2.315 eV). Docking studies made <b>(C4)</b> the most stable compound with a binding affinity of (−10.81 kcal/mol). Despite showing a series of potential activities confirmed by a computational model, the compounds' high molecular weight, lipophilicity, and hydrogen bonding mean that they do not promise good bioavailability by the oral route. Moreover, there are added challenges in their development as therapeutic agents due to concerns about hepatotoxicity, respiratory toxicity, and possible carcinogenicity for <b>C4</b>. These results point out the need for further research to ameliorate pharmacokinetic and safety considerations before these compounds can be envisaged for oral drug development.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 8","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144666291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Synthesis, Characterization, and Catalytic Application of Novel Magnetically Separable Fe3O4@SiO2-Pr-NH-TDI-VB1 for Rapid Synthesis of Hydrazinyl Thiazoles 新型磁性可分离材料的合成、表征及催化应用Fe3O4@SiO2-Pr-NH-TDI-VB1用于肼基噻唑的快速合成
IF 3.7 2区 化学
Applied Organometallic Chemistry Pub Date : 2025-07-20 DOI: 10.1002/aoc.70299
Reshma Yadav, Rutuja Zond, Vishvjeet Havaldar, Sakshi Mane, Unnati Sasane, Bhaveshwari Budake, Sandeep Sankpal, Shankar Hangirgekar
{"title":"Synthesis, Characterization, and Catalytic Application of Novel Magnetically Separable Fe3O4@SiO2-Pr-NH-TDI-VB1 for Rapid Synthesis of Hydrazinyl Thiazoles","authors":"Reshma Yadav,&nbsp;Rutuja Zond,&nbsp;Vishvjeet Havaldar,&nbsp;Sakshi Mane,&nbsp;Unnati Sasane,&nbsp;Bhaveshwari Budake,&nbsp;Sandeep Sankpal,&nbsp;Shankar Hangirgekar","doi":"10.1002/aoc.70299","DOIUrl":"https://doi.org/10.1002/aoc.70299","url":null,"abstract":"<div>\u0000 \u0000 <p>In this work, we report novel thiamine hydrochloride functionalized magnetic nanoparticles (Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>-Pr-NH-TDI-VB1) for catalytic applications. The catalytic potential of Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>-Pr-NH-TDI-VB1 was assessed in the one-pot three-component reaction of phenacyl bromide, thiosemicarbazide, and aryl aldehyde for the synthesis of hydrazinyl thiazole in EtOH:H<sub>2</sub>O (50:50, <i>v/v</i>) at room temperature. The present method exhibits the advantages of a simple reaction procedure, reduced reaction time, efficient retrieval of catalyst for the five runs using an external magnet, ambient reaction condition, and excellent yields. The resultant hydrazinyl thiazoles were purified by simple recrystallization using ethanol.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 8","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144666453","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
N, O-Codoped Honeycomb-Carbon Supported Ni3S2 Fabricated by Melamine Pyrolysis Gas-Bath Method for Electrochemical Sensing Towards Pb2+ With High Sensitivity 三聚氰胺热解气浴法制备N, o共掺杂蜂窝碳负载Ni3S2对Pb2+的高灵敏度电化学传感
IF 3.7 2区 化学
Applied Organometallic Chemistry Pub Date : 2025-07-17 DOI: 10.1002/aoc.70296
Xinlou Li, Yanyan Liu, Huan Li, Minmin Liu, Hongxu Guo
{"title":"N, O-Codoped Honeycomb-Carbon Supported Ni3S2 Fabricated by Melamine Pyrolysis Gas-Bath Method for Electrochemical Sensing Towards Pb2+ With High Sensitivity","authors":"Xinlou Li,&nbsp;Yanyan Liu,&nbsp;Huan Li,&nbsp;Minmin Liu,&nbsp;Hongxu Guo","doi":"10.1002/aoc.70296","DOIUrl":"https://doi.org/10.1002/aoc.70296","url":null,"abstract":"<div>\u0000 \u0000 <p>Various pyrolysis atmosphere types have a significant effect on the chemical compositions and carbon structures of the carbon-based nano-materials. Melamine is easy to be pyrolyzed to form gases containing C and N sources. In this study, N, O-codoped honeycomb-carbon supported Ni<sub>3</sub>S<sub>2</sub> nanocomposites (CN@Ni<sub>3</sub>S<sub>2</sub>) have been fabricated with melamine pyrolysis product gas as the atmosphere source. The gas from in situ pyrolysis of melamine was used for the first time as a gas bath to study the doping of non-metallic elements in inorganic materials. The structure and morphology of the as-prepared nanocomposites were characterized by x-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), Raman spectroscopy (Raman), scanning electron microscopy (SEM), transmission electron microscopy (TEM), specific surface area measurement (BET), and x-ray photoelectron spectroscopy (XPS). The as-synthesized composite modified glassy carbon electrode (GCE) has high sensitivity and a low detection limit for electrochemical sensing of Pb<sup>2+</sup> ions, in which the current signal of the CN@Ni<sub>3</sub>S<sub>2</sub>/GCE modified electrode was linear with the concentration of Pb<sup>2+</sup> in the range from 0.35 nM to 11.5 μM with a detection limit of 0.83 nM. At the same time, the sensor has high selectivity, long-term stability, repeatability, and reproducibility and anti-interference ability to meet actual sample detection. This study could provide a new strategy for the structural regulation of composite electrode modified materials and sensitive sensing detection of heavy metal ions.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 8","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144647289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Tryptophan-Gapped Mn Immobilized on Multi-walled Carbon Nanotube: A New Nanocatalyst for Betti Reaction and 2-Aryl-2,3-dihydroquinazolin-4(1H)-ones Synthesis 多壁碳纳米管固载色氨酸缺口Mn: Betti反应及2-芳基-2,3-二氢喹唑啉-4(1H)- 1合成的新型纳米催化剂
IF 3.7 2区 化学
Applied Organometallic Chemistry Pub Date : 2025-07-15 DOI: 10.1002/aoc.70298
Shadi Namdar, Nader Noroozi Pesyan
{"title":"Tryptophan-Gapped Mn Immobilized on Multi-walled Carbon Nanotube: A New Nanocatalyst for Betti Reaction and 2-Aryl-2,3-dihydroquinazolin-4(1H)-ones Synthesis","authors":"Shadi Namdar,&nbsp;Nader Noroozi Pesyan","doi":"10.1002/aoc.70298","DOIUrl":"https://doi.org/10.1002/aoc.70298","url":null,"abstract":"<div>\u0000 \u0000 <p>In this research, a heterogeneous nanocatalyst based on multi-walled carbon nanotubes has been synthesized, which has a tryptophan amino acid ligand immobilized Mn ion in its structure. The structure of the nanocatalyst was studied and characterized by means of FT IR, TEM, SEM, TGA-DTA, and EDX analysis and confirm the structure. This new nanocatalyst has features such as thermal stability, recyclability, and effectiveness in organic synthesis. This nanocatalyst was used for the synthesis of amino benzyl naphthol derivatives by Betti reaction through one-pot reaction of various aldehydes, aniline derivatives, and 2-naphthol under reflux conditions. Some <i>N</i>-benzylideneaniline derivatives were also obtained under the same conditions. This nanocatalyst was also used for the synthesis of 2,3-dihydroquinazolin-4(1<i>H</i>)-one derivatives from the reaction of 2-amino benzamide and various aldehydes under reflux conditions, in less time and with better efficiency. The nanocatalyst based on MWCNT showed good recyclability and remained almost unchanged after six times of use.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 8","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144635497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Dual Role of a Novel Thiazolidine-Silane Hybrid in Environmental Monitoring of Ni(II) and Its Diverse In Vitro and In Vivo Therapeutic Applications 新型噻唑烷-硅烷杂化物在环境监测中的双重作用及其在体外和体内的多种治疗应用
IF 3.7 2区 化学
Applied Organometallic Chemistry Pub Date : 2025-07-15 DOI: 10.1002/aoc.70306
Gurjaspreet Singh,  Puspa, Tsering Diskit,  Mithun, Sumesh Khurana, K. N. Singh, Baljinder Singh Gill, Deepanjali Baliyan, Sajeev Soni
{"title":"Dual Role of a Novel Thiazolidine-Silane Hybrid in Environmental Monitoring of Ni(II) and Its Diverse In Vitro and In Vivo Therapeutic Applications","authors":"Gurjaspreet Singh,&nbsp; Puspa,&nbsp;Tsering Diskit,&nbsp; Mithun,&nbsp;Sumesh Khurana,&nbsp;K. N. Singh,&nbsp;Baljinder Singh Gill,&nbsp;Deepanjali Baliyan,&nbsp;Sajeev Soni","doi":"10.1002/aoc.70306","DOIUrl":"https://doi.org/10.1002/aoc.70306","url":null,"abstract":"<div>\u0000 \u0000 <p>In this article, we synthesized and characterized thiazolidine-appended silane, <b>TZDVS</b> (thiazolidine silane), as an efficient UV–visible chemo-sensor for the detection of Ni(II). <b>TZDVS</b> was characterized using various spectroscopic techniques, including NMR (<sup>1</sup>H, <sup>13</sup>C), FT-IR spectroscopy, and mass spectrometry. The limit of detection (LOD) for Ni(II) was determined to be 6.7 × 10<sup>−9</sup> M, with an association constant (Ka) of 0.0630 × 10<sup>6</sup> M<sup>−1</sup>. Job's plot analysis indicated a 1:1 metal-to-ligand binding stoichiometry. Density functional theory (DFT) analysis provided theoretical insights into the complexation of <b>TZDVS</b> with Ni(II), while FT-IR confirmed the formation of the <b>TZDVS</b>-Ni(II) complex experimentally. Thermogravimetric analysis (TGA) confirmed the high thermal stability of <b>TZDVS</b>. Moreover, <b>TZDVS</b> exhibited notable anticancer (against HeLa cells) and antibacterial properties (against <i>Staphylococcus aureus</i> and <i>Bacillus subtilis</i>). Molecular docking studies with the protein (PDB ID: 3RCD) revealed a favorable binding score of −7.13 kcal/mol<sup>−1</sup>, and real sample analysis disclosed its high potency to detect Ni(II) ions.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 8","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144635074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Synthesis, Characterization, and DFT Investigation of Innovative Schiff Base Transition Metal Complexes: Molecular Docking and Antimicrobial Activity 新型席夫碱过渡金属配合物的合成、表征和DFT研究:分子对接和抗菌活性
IF 3.7 2区 化学
Applied Organometallic Chemistry Pub Date : 2025-07-13 DOI: 10.1002/aoc.70303
Indu Sindhu, Anshul Singh, Yogesh Deswal, Neeraj Mohan Gupta
{"title":"Synthesis, Characterization, and DFT Investigation of Innovative Schiff Base Transition Metal Complexes: Molecular Docking and Antimicrobial Activity","authors":"Indu Sindhu,&nbsp;Anshul Singh,&nbsp;Yogesh Deswal,&nbsp;Neeraj Mohan Gupta","doi":"10.1002/aoc.70303","DOIUrl":"https://doi.org/10.1002/aoc.70303","url":null,"abstract":"<div>\u0000 \u0000 <p>Schiff base transition metal complex exhibiting anticancer and anti-diabetic (in silico studies) characteristics was synthesized and characterized by condensation method. The characterization techniques employed for the structure confirmation were done by infrared, mass, nuclear magnetic resonance, analytical, scanning electron microscopy, and powder X-ray diffraction studies. The geometry optimization, molecular orbitals, and molecular electrostatic potential surfaces were assessed with B3LYP/LanL2DZ level of theory, which demonstrates the distorted octahedral geometry of the metal complexes. The in vitro antimicrobial potential of the synthesized complexes was assessed against <i>B. subtilis</i>, <i>B. cereus</i>, <i>P. aeruginosa</i>, <i>E. coli</i>, and fungal strains (<i>C. Albicans</i>, <i>A. niger</i>), and outcomes divulge the more potent activity of the copper metal complexes amid all the newly synthesized metal complexes. Besides this, ADME properties were evaluated employing SWISSADME software, and findings unveiled the drug-likeness of the synthesized complexes. Furthermore, molecular docking was executed against human pancreatic alpha-amylase (1HNY) and human MCF-7 breast cancerous cells (4ZVM), and interactions with amino acids were observed, while the results unveiled the more efficacy of the cobalt nitrate complex against both receptors.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 8","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144614980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Complexation Behavior and Selective Separation of Am3+/Eu3+ With Four Novel Ligands Based on Skeleton HDBM: A Scalar Relativistic DFT Study 基于骨架HDBM的四种新型配体对Am3+/Eu3+的络合行为和选择性分离:标量相对论DFT研究
IF 3.7 2区 化学
Applied Organometallic Chemistry Pub Date : 2025-07-13 DOI: 10.1002/aoc.70300
Yun Wang, Can-ran Wu, Xiang-he Kong, Xi-lin Xiao, Chang-ming Nie, Guo-wen Peng
{"title":"Complexation Behavior and Selective Separation of Am3+/Eu3+ With Four Novel Ligands Based on Skeleton HDBM: A Scalar Relativistic DFT Study","authors":"Yun Wang,&nbsp;Can-ran Wu,&nbsp;Xiang-he Kong,&nbsp;Xi-lin Xiao,&nbsp;Chang-ming Nie,&nbsp;Guo-wen Peng","doi":"10.1002/aoc.70300","DOIUrl":"https://doi.org/10.1002/aoc.70300","url":null,"abstract":"<div>\u0000 \u0000 <p>An<sup>3+</sup>/Ln<sup>3+</sup> separation is fundamental to mitigating the environmental impact of spent nuclear fuel. A thorough investigation into the separation mechanisms of An<sup>3+</sup>/Ln<sup>3+</sup> and coordination interactions with promising extractants is essential for reducing the environmental hazards posed by nuclear waste. In this study, employing scalar relativistic density functional theory (DFT), we designed ligands L<sub>H</sub>, L<sub>Et</sub>, L<sub>Br</sub>, and L<sub>Ca</sub> based on a novel skeleton, (5<i>H</i>-cyclopenta[2,1-<i>b</i>:3,4-<i>b</i>′]dipyridine-2,8-diyl)bis((1<i>H</i>-pyrazol-1-yl)methanone) (HDBM), which was modified with different substituent groups (G = -H, -CH<sub>2</sub>CH<sub>3</sub>, -Br, and -COOH) to systematically assess their complexation behaviors and selective separation of Am<sup>3+</sup>/Eu<sup>3+</sup>. Bonding characterization confirms that the four classes of ligands with N, O donor atoms exhibit a stronger selective coordination tendency toward Am<sup>3+</sup> than Eu<sup>3+</sup> with a stronger tendency for selective coordination. For further corroboration, we also performed molecular orbitals (MOs), Independent gradient model based on Hirshfeld (IGMH), frontier molecular orbitals (FMOs), and extended transition state-natural orbitals for chemical valence (ETS-NOCV), and other analyses, which consistently demonstrate that the ligands interact more strongly with Am<sup>3+</sup> than with Eu<sup>3+</sup>. EDA calculations showed that the attractive interaction between the molecular fragments exceeds the repulsive force, enhancing molecular stability. Thermodynamic calculations indicated that the selectivity coefficients of L<sub>H</sub>, L<sub>Et</sub>, L<sub>Br</sub>, and L<sub>Ca</sub> toward Am<sup>3+</sup>/Eu<sup>3+</sup> in water, <i>n</i>-butanol, and <i>n</i>-octanol were all more than 97%, with the separation factors ranged from 41.58 to 5.71 × 10<sup>8</sup>. The ligand L<sub>H</sub> was the most complexable with Am<sup>3+</sup> in <i>n</i>-octanol and had the greatest selectivity for Am<sup>3+</sup>/Eu<sup>3+</sup> separation in <i>n</i>-butanol, with the highest separation factor.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 8","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144615181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
A Novel and Highly Active Co-Cr@Perlite/GO Catalyst for Sustainable Hydrogen Production via Potassium Borohydride Hydrolysis 新型高效硼氢化钾水解制氢催化剂Co-Cr@Perlite/GO
IF 3.7 2区 化学
Applied Organometallic Chemistry Pub Date : 2025-07-10 DOI: 10.1002/aoc.70307
Selma Ekinci, Erhan Onat
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