Results in Chemistry最新文献

{"title":"Microsphere pyridine-based covalent organic polymer for efficient methyl orange dye removal: Synthesis, characterization, and adsorption performance","authors":"Narges Abdolhossein Rejali,&nbsp;Mohammad Dinari","doi":"10.1016/j.rechem.2025.102736","DOIUrl":"10.1016/j.rechem.2025.102736","url":null,"abstract":"<div><div>Covalent organic polymers (COPs) are supposed to be propitious adsorbents for uptaking hydrosphere pollutants due to their unrivaled features including high stability, porous structure, and tunable surface functionality. Therefore, in this effort we aimed at forming a microsphere shaped pyridine-based COP through a new synthetic method. Many identification techniques including FT-IR, XRD, FE-SEM/EDS, zeta potential, BET, and TGA were employed to validate the successful construction of this nitrogen-rich polymer. Moreover, its capability for the uptake of methyl orange (MO) dye was evaluated. Based on the experimental results, the maximum adsorption capacity (q_max) of this prepared adsorbent under pH = 4, adsorbent amount = 6 mg, initial dye concentration = 200 mg/L, and time contact = 1.5 h conditions was obtained 113.8 mg/g. After determining the regression coefficient (R²) values, it was disclosed that the experimental data were matched well with the Langmuir model, representing the monolayer adsorption. Besides, no meaningful preference was observed toward PSO and PFO kinetic models, suggesting the adsorption proceeds through both physical and vigorous chemical interactions. Additionally, according to the thermodynamic investigations, the adsorption process is spontaneous and endothermic. These experimental findings and the various models examined, highlight the nitrogen-rich porous polymer as an effective candidate for the removal of methyl orange dye from effluent discharged into the aquatic environment by textile factories.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102736"},"PeriodicalIF":4.2,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155395","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reduction of COD level in real textile effluent using natural Tunisian clay as a low-cost adsorbent","authors":"Mohamed Ismail ,&nbsp;Tesnim Dhiss ,&nbsp;Khouloud Ben Marzoug ,&nbsp;Hédi Ben Amor ,&nbsp;Hany Koheil ,&nbsp;Ahmad Hosseini-Bandegharaei ,&nbsp;Basem E. Keshta","doi":"10.1016/j.rechem.2025.102734","DOIUrl":"10.1016/j.rechem.2025.102734","url":null,"abstract":"<div><div>This study explores the use of untreated local natural clay (NC) sourced from ElHamma-Gabès region in South of Tunisia, as an eco-friendly and low-cost adsorbent for the treatment of textile wastewater from a Tunisian plant. NC was characterized by XRD, SEM, BET and pHzpc analyses to determine its physical and chemical proprieties. Key wastewater parameters including chemical oxygen demand (COD), suspended solids, conductivity, and pH were also monitored to evaluate treatment efficacy. A parametric study optimized the clay dose (0.5 g/L), pH (7.4), and contact time (180 min) for maximum COD removal from 1145 in wastewater to 390 mgO₂/l of COD after treatment, ensuring 66 % of COD removal. Kinetic analysis demonstrated that adsorption followed a pseudo-first-order (PFO) model and it was controlled by both external diffusion and intraparticle diffusion. Equilibrium data were best described by the Sips isotherm model rather than those of Langmuir and Freundlich, revealing a COD maximum adsorption capacity of 776 mgO₂/g clay. The use of untreated natural clay without regeneration or pre-treatment demonstrates a cost-effective and eco-friendly approach for textile wastewater remediation, offering practical potential aligned with environmentally responsible water treatment goals.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102734"},"PeriodicalIF":4.2,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217101","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of magnesium doped bismuth oxide for the photocatalytic degradation of methyl orange and tetracycline","authors":"Ancy Kurian ,&nbsp;Anagha G. Nair ,&nbsp;Sumathi Shanmugam ,&nbsp;Mohankumar Kesarla","doi":"10.1016/j.rechem.2025.102738","DOIUrl":"10.1016/j.rechem.2025.102738","url":null,"abstract":"<div><div>This study focuses on the synthesis of Mg-doped bismuth oxide via precipitation method for the photocatalytic degradation of methyl orange (MO) and tetracycline (TC). The synthesized materials were characterized using XRD, FT-IR, UV-DRS, PL, FE-SEM and EDAX. These analyses confirmed the successful formation of Mg-doped Bi₂O₃ with agglomerated morphologies and enhanced optical properties. XRD patterns revealed the formation of monoclinic Bi₂O₃, and doping-induced alterations in diffraction peak intensities and average crystallite size. Doping Bi₂O₃ with Mg significantly reduced photoluminescence (PL) emission intensity, indicating suppressed radiative recombination and enhanced charge carrier separation. Mechanistic analysis identified superoxide radicals (^•O₂⁻) and holes (h⁺) as the primary active species in pollutant degradation. This investigation underscores the potential of Mg-doped Bi₂O₃ as efficient photocatalysts for mitigating water pollution caused by persistent organic contaminants like methyl orange and tetracycline. The results contribute valuable insights into the development of advanced materials for environmental remediation and sustainable water treatment technologies.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102738"},"PeriodicalIF":4.2,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modification of PVC using Mg/Al-LDH intercalated with supramolecular sulfonated calix[4]arene/zinc and investigation of its antibacterial activity","authors":"Saeed Shafii Naveid ,&nbsp;Ramin Karimian ,&nbsp;Salman Ahmady Asbchin ,&nbsp;Ehsan Malekara ,&nbsp;Amir Homayoun Keihan","doi":"10.1016/j.rechem.2025.102737","DOIUrl":"10.1016/j.rechem.2025.102737","url":null,"abstract":"<div><div>This study focuses on the preparation of a new polymeric nanocomposite based on the modified PVC using Mg/Al layered double hydroxide (LDH) intercalated with p-sulfonated calix[4]arene (SCA) and zinc metal sites (Zn) by solution casting technique (MLDH-Zn@PVC). Concurrently, the LDH was intercalated by an anion exchange reaction utilizing the SCA molecules and Zn metal sites using Zn(NO3)2 salt (MLDH and MLDH-Zn). The FT-IR, 1HNMR, PXRD, TGA, FE-SEM, and EDS/MAPP analyses showed the successful preparation of all materials. Additionally, the antibacterial activities (MIC and Bacterial Adhesion tests) of LDH, PVC, MLDH-Zn, and MLDH-Zn@PVC nanocomposite against the <em>Staphylococcus aureus</em>, <em>Pseudomonas aeruginosa</em>, <em>Klebsiella pneumoniae</em>, and <em>Escherichia coli</em> were investigated. Inhibition zone results of MLDH-Zn@PVC nanocomposite against <em>Staphylococcus aureus</em> (21 ± 1), <em>Pseudomonas aeruginosa</em> (18 ± 1), <em>Escherichia coli</em> (15 ± 1), and <em>Klebsiella pneumoniae</em> (13 ± 1) have been obtained. Other materials also have an antibacterial effect against the four bacteria studied, but compared to MLDH-Zn@PVC nanocomposite, it has shown a lesser effect. The effect order of nanocomposites is as follows; MLDH-Zn@PVC &gt; MLDH-Zn &gt; LDH &gt; PVC, respectively. The greatest effect was observed on the <em>Staphylococcus aureus</em> &gt; <em>Pseudomonas aeruginosa</em> &gt; <em>Escherichia coli</em> &gt; <em>Klebsiella pneumoniae</em> bacteria, respectively. The anti-adhesion study showed that MLDH-Zn@PVC appeared to be more non-adherent agent towards <em>Staphylococcus aureus</em> than <em>Escherichia coli</em>. These results showed that the introduced nanocomposite could be a suitable non-adherent agent for gram-positive bacteria.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102737"},"PeriodicalIF":4.2,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155025","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"“Triazole-oxadiazole-based schiff bases as potential kinase inhibitors: synthesis, DFT studies, molecular docking and anticancer evaluation”","authors":"Jay B. Maheta ,&nbsp;Nargis H. Shaikh ,&nbsp;Darshna K. Lakhnotra ,&nbsp;Ila M. Ram ,&nbsp;Anjali B. Thakkar ,&nbsp;Parth Thakor ,&nbsp;R.B. Subramanian ,&nbsp;Yogesh O. Bhola","doi":"10.1016/j.rechem.2025.102727","DOIUrl":"10.1016/j.rechem.2025.102727","url":null,"abstract":"<div><div>A series of novel (E)-5-methyl-N′-(4-((5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl)methoxy)benzylidene)-1-phenyl-1H-1,2,3-triazole-4-carbohydrazide derivatives (<strong>11a-j</strong>) has been developed using a multi-step synthetic approach. The formation of the synthesized compounds was confirmed using various spectroscopic techniques, including NMR, FTIR, and mass spectrometry. Among the synthesized derivatives, compounds <strong>11a</strong>, <strong>11c</strong>, <strong>11d</strong>, and <strong>11j</strong> exhibited notable anticancer activity against the Human Lung Carcinoma (A549) cell line. Additionally, the physicochemical characteristics, including ADMET properties, drug-likeness, and bioactivity scores, were evaluated to assess their pharmacokinetic potential. To gain deeper insights into the electronic behavior of compound <strong>11j</strong>, density functional theory (DFT) calculations were performed at the B3LYP/6-31G++(d,p) level to optimize its structure and geometry. The first-order hyperpolarizability was calculated to explore its nonlinear optical properties, while HOMO-LUMO analysis was conducted to elucidate the charge transfer interactions within the molecule. Furthermore, molecular docking studies have also been conducted for the synthesized derivatives against the target protein (PDB ID: <span><span>1M17</span><svg><path></path></svg></span>) to assess their binding interactions and potential as kinase inhibitors.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102727"},"PeriodicalIF":4.2,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The efficient adsorption and removal of levofloxacin by hyperbranched polyamide-aminated dialdehyde cellulose hydrogel","authors":"Houhuang Tao ,&nbsp;Xue Yu ,&nbsp;Lanqing Li ,&nbsp;Maria De Los Angeles ,&nbsp;Na Wang","doi":"10.1016/j.rechem.2025.102712","DOIUrl":"10.1016/j.rechem.2025.102712","url":null,"abstract":"<div><div>Levofloxacin (LEV), a widely used quinolone antibiotic, persists in aquatic environments and is difficult to degrade. Its significant toxicity can exacerbate the spread of antibiotic resistance through environmental transmission, making it a pollutant that urgently requires attention. As a new type of porous adsorbent material, hydrogels offer abundant adsorption sites during the adsorption process, making them widely used in water pollution treatment. In the present work, sodium periodate was used to oxidize cellulose to synthesize easily modified diacetyl cellulose (DAC). Subsequently, hyperbranched polyamides (HBP) containing multiple amine groups were ammoniated and crosslinked with DAC. Hyperbranched ammoniated double aldehyde cellulose hydrogels (HBP-DAC@SA) featuring a three-dimensional porous structure were prepared. The microstructure of HBP-DAC@SA was analyzed to investigate the adsorption performance of HBP-DAC@SA on LEV pollutants. The effects of synthesis temperature, pH, and HBP-DAC dosage on the adsorption properties of LEV were investigated through orthogonal experiments. The adsorption capacity of HBP-DAC@SA for LEV reaches up to 216.72 mg·g⁻¹. The adsorption kinetics and adsorption isotherm data are consistent with the quasi-secondary adsorption model and the Langmuir isothermal adsorption model, respectively. Furthermore, the adsorption capacity of HBP-DAC@SA remained at 80 % of its initial capacity after 14 cycles of adsorption/desorption. HBP-DAC@SA is easily recyclable and exhibits excellent reusability. Consequently, it can serve as an effective adsorbent material for treating LEV pollution.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102712"},"PeriodicalIF":4.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sustainable isolation and characterization of natural fibers from Musa acuminata stem for green composite development","authors":"Palanivendhan Murugadoss ,&nbsp;Basavaraj Devakki ,&nbsp;Parin Patel ,&nbsp;Jayanta Kumar Nath ,&nbsp;Jonaki Mukherjee ,&nbsp;Honganur Raju Manjunath ,&nbsp;Ritesh Pratap Singh ,&nbsp;K. Kamakshi Priya","doi":"10.1016/j.rechem.2025.102735","DOIUrl":"10.1016/j.rechem.2025.102735","url":null,"abstract":"<div><div>This study reports the sustainable extraction and characterization of natural fibers from <em>Musa acuminata</em> stems, emphasizing their role as eco-friendly reinforcements for green composites in line with global sustainability goals. Over <strong>100 million tonnes of banana biomass</strong> are generated annually worldwide, much of which is discarded, posing environmental challenges. Converting this residue into value-added fibers supports circular bioeconomy strategies and meets the growing demand for natural fiber composites. Fibers were isolated using an environmentally benign retting process and assessed for antibacterial, anti-biofilm, mechanical, thermal, and morphological properties. Antibacterial assays against <em>Escherichia coli</em> showed notable activity, with 100 μg extract producing a 21 mm inhibition zone comparable to streptomycin (23 mm), while 25 μg yielded 9 mm. Confocal Laser Scanning Microscopy confirmed biofilm disruption through strong propidium iodide staining. Mechanical testing revealed a tensile strength of 23.76 MPa at 0.32 strain, reflecting favorable ductility and strength. Thermogravimetric analysis indicated a primary degradation peak at 386.37 °C with 43.72 % mass loss, confirming thermal stability for polymer processing. Scanning Electron Microscopy showed fibrillated surfaces with microvoids and partial delamination, promoting interfacial adhesion in composites. These combined properties demonstrate <em>Musa acuminata</em> fiber as a renewable candidate for biomedical, packaging, and structural applications, advancing the global transition toward eco-friendly materials.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102735"},"PeriodicalIF":4.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155453","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, characterization, comparative study, DFT analysis, ADMET prediction and molecular docking study of Thiophen-2-yl and 4-pyridinyl derivatives of bis (4-hydroxy-2H-chromen-2-one)","authors":"S. Baskar ,&nbsp;Surya Cholayil Palapetta ,&nbsp;G. Harichandran ,&nbsp;G. Indumathi ,&nbsp;L.Ganesh Babu ,&nbsp;J. Emerson Raja ,&nbsp;K.M. Praveena Kumara ,&nbsp;K. Karunakaran","doi":"10.1016/j.rechem.2025.102679","DOIUrl":"10.1016/j.rechem.2025.102679","url":null,"abstract":"<div><div>The primary objective of this research was to design and synthesize novel bis(4-hydroxy-2H-chromen-2-one) derivatives bearing thiophen-2-yl and 4-pyridinyl substituents with potential anti-inflammatory properties, utilizing an environmentally friendly and economically viable synthetic approach. To achieve this, 4-hydroxycoumarin was condensed with thiophene-2-aldehyde and pyridine-4-carboxaldehyde using Amberlite 400 Cl⁻ resin, an effective and reusable heterogeneous catalyst. The resulting compounds were structurally optimized and characterized using Density Functional Theory (DFT) at the B3LYP/6–311 + G(d,p) level, which also enabled theoretical predictions of their UV–Visible spectra and vibrational modes. Computational analysis was performed to identify the potential biological targets of this set of compounds using Swiss ADME, a cutting-edge computational tool that, in place of tests, allows for the examination and prediction of a wide range of physicochemical characteristics, drug-likeness, pharmacokinetics, and medicinal chemistry. Further, ADMET predictions were performed to estimate absorption, distribution, metabolism, excretion, and toxicity characteristics. Additionally, molecular docking simulations were performed using the titled compounds as ligands against various anti-inflammatory target proteins, with AutoDock Vina, and the results were visualized in Discovery Studio. A comprehensive theoretical and computational investigation, encompassing DFT, ADMET, SwissADME, and molecular docking, highlighted the pharmacological relevance of the synthesized compounds. These findings suggest that the titled compounds could serve as promising NLO materials, prominent candidates for the development of new anti-inflammatory agents, which further leave a scope for biological evaluation and in vitro/in vivo studies.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102679"},"PeriodicalIF":4.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Carbon dots in COVID-19 management: A global bibliometric analysis","authors":"Gangaraju Gedda ,&nbsp;Yoo-Jin Park ,&nbsp;John Paul ,&nbsp;Dignesh Thesiya ,&nbsp;Wubshet Mekonnen Girma ,&nbsp;Roopkumar Sangubotla ,&nbsp;Afzalur Rahman ,&nbsp;Myung-Geol Pang","doi":"10.1016/j.rechem.2025.102733","DOIUrl":"10.1016/j.rechem.2025.102733","url":null,"abstract":"<div><div>Recent advances in carbon dots (CDs) research have underscored their significant role in biomedical applications, particularly due to their unique properties such as biocompatibility, photoluminescence, chemical inertness, photobleaching resistance, and low toxicity. Derived from diverse sources including plants, food, chemicals, and plastics, CDs have garnered increasing attention in nanomedicine. However, despite the rapid growth of publications in this area, a comprehensive analysis of global trends remains lacking. This study employs bibliometric analysis to systematically evaluate the progress and impact of CDs in the biomedical field. Results reveal China, the UK, and the USA as leading contributors based on publication output, with key institutions such as Shenzhen University and Beijing Normal University recognized for their pivotal role. The analysis highlights notable contributions by researchers, with Jong Whan Rhim emerging as the most-cited author (h-index of 108). Furthermore, <em>Carbohydrate Polymers</em> ranks as the most-cited journal, accumulating 8988 citations. Our findings emphasize the extensive international collaboration and funding support, with the National Natural Science Foundation of China being a primary funding source. The bibliometric analysis also illustrates how CDs have gained prominence in biomedical research during the COVID-19 pandemic, driving significant advancements in understanding and application. This study provides critical insights into the evolving global landscape of CDs research and its potential in addressing urgent biomedical challenges.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102733"},"PeriodicalIF":4.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ab-initio study of olivine cathode material: Structural, magnetic and electronic properties of native and yttrium doped LiFePO4","authors":"Iffer El Abadila,&nbsp;Mustapha Elansary,&nbsp;Ahmani Ferdi Chouaib,&nbsp;Belaiche Mohammed","doi":"10.1016/j.rechem.2025.102719","DOIUrl":"10.1016/j.rechem.2025.102719","url":null,"abstract":"<div><div>Experimental studies showed the beneficial influence of Yttrium doping on the electrochemical performance of lithium Iron phosphate (LiFePO₄) cathode materials. To understand the origin of such improvement, first-principal calculation with the Full Potential Linear Augmented Plane Wave (FP-LAPW) method have been performed to investigate the stability, electronic structure and magnetic properties of native and Yttrium doped LiFePO₄. It is found that Yttrium prefers occupying Fe sites and leads to the creation of additional density of states in the conduction band, thus improving the material's conduction properties. The magnetic ground state of native LiFePO₄ is found to be consistent with antiferromagnetic interactions between the two nearest Fe²⁺ ions in adjacent layers due to the Fe – O – Fe super exchange interactions. The corresponding exchange parameter is calculated to be <span><math><msub><mi>J</mi><mn>1</mn></msub><mo>=</mo><mo>−</mo><mn>0.574</mn><mspace></mspace><mi>meV</mi></math></span> which is in good agreement with the experimental value of <span><math><msub><mi>J</mi><mn>1</mn></msub><mo>=</mo><mo>−</mo><mn>0.662</mn><mspace></mspace><mi>meV</mi></math></span> determined from fitting the spin-wave dispersion data of a single-crystal LiFePO_4.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102719"},"PeriodicalIF":4.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}