Journal of the Indian Chemical Society最新文献

{"title":"Co-precipitation assisted uranium (VI) uptake by synthetic un-calcined hydroxyapatite: A comprehensive analysis of removal mechanism","authors":"Aparna Edakkattillam,&nbsp;Sanjay Singh ,&nbsp;Sanjeev Chaudhari","doi":"10.1016/j.jics.2026.102448","DOIUrl":"10.1016/j.jics.2026.102448","url":null,"abstract":"<div><div>The widespread presence of uranium in aquifers around the globe is a major health concern. The present study reports the efficacy of synthetic un-calcined hydroxyapatite (HAP) for removing uranium (U(VI)) from groundwater. Experiments were conducted to evaluate U(VI) interaction with aqueous calcium and phosphate resulting from HAP's partial dissolution in water. It was observed that the presence of U(VI) in HAP suspension led to reduced concentrations of aqueous phosphate and calcium ions compared to when U(VI) was absent. Thus, indicating the formation of U(VI) insoluble complexes with aqueous calcium and phosphate. X-ray diffraction spectra of uranium-laden HAP also indicated the precipitation of autunite (Ca(UO₂)₂(PO₄)₂·xH₂O) mineral. Subsequent investigations into the effect of HAP's calcination demonstrated that the uranium uptake capacity of HAP reduced by 20 % after calcination at 800 °C. The higher uptake capacity of un-calcined HAP is attributed to the removal mechanism, which involves both, U(VI) adsorption and the co-precipitation of U(VI) insoluble complexes. The kinetic study revealed that uranium uptake by un-calcined HAP was quick, around 97 % removal was obtained within 30 min of contact time. The maximum U(VI) uptake capacity of un-calcined HAP was 11.11 mg U/g HAP. The presence of bicarbonate and calcium significantly reduced the uranium uptake capacity due to the formation tertiary soluble complexes. The results suggest that un-calcined HAP is a more effective option for Uranium removal compared to energy-intensive calcined HAP.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102448"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simulation of electromagnetic wave–plasma interactions in ellipsoidal inductively coupled plasma","authors":"Yantong Wang ,&nbsp;Muyessar Mamatzunun ,&nbsp;Patiman A","doi":"10.1016/j.jics.2026.102455","DOIUrl":"10.1016/j.jics.2026.102455","url":null,"abstract":"<div><div>Plasma stealth has emerged as a promising approach for electromagnetic wave attenuation due to its broadband absorption capability and structural flexibility. In this work, a comprehensive numerical evaluation of electromagnetic (EM) wave–plasma interaction in an ellipsoidally distributed inductively coupled plasma (ICP) is presented using COMSOL Multiphysics. Unlike conventional planar or cylindrical ICP configurations, the ellipsoidal geometry introduces spatially varying curvature that fundamentally alters electromagnetic field localization, plasma density evolution, and resistive loss behavior. The temporal evolution of key plasma parameters, including electric field/potential, electron density, electron temperature, and resistive loss, is examined under GHz-band incident electromagnetic waves. The results show that electron density enhances over time and concentrates near the center of the ellipsoidal plasma, leading to enhanced resistive loss and electromagnetic attenuation, while electron temperature gradually decreases. The strong electric field distribution within the ellipsoidal plasma produces pronounced wave distortion effects, which can result in apparent displacement of reflected electromagnetic signals. These findings demonstrate that ellipsoidal ICP geometry offers distinct electromagnetic interaction characteristics compared with conventional geometries and provides useful insights for the design and optimization of plasma-based stealth and electromagnetic attenuation systems.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102455"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Corrosion resistance and mechanical properties of Ni/Ni–Co–La coating on T2-Cu: Electrochemical mechanism and kinetics study","authors":"Hongxuan Xing ,&nbsp;Zhongning Shi ,&nbsp;Shuai Yang ,&nbsp;Renyun Zhang","doi":"10.1016/j.jics.2026.102458","DOIUrl":"10.1016/j.jics.2026.102458","url":null,"abstract":"<div><div>Improving the corrosion resistance and surface mechanical properties of T2-Cu is essential for its application in aggressive chemical and marine environments. In this study, a Ni/Ni–Co–La composite coating was prepared on T2-Cu by ultrasonic-assisted double-pulse electrodeposition to elucidate the electrochemical behavior of La³⁺ in an aqueous system and its influence on coating performance. The deposition mechanism and kinetics were investigated using cyclic voltammetry, chronoamperometry, and electrochemical impedance spectroscopy. The results indicate that La³⁺ is co-deposited with Ni²⁺ and Co²⁺ through an induced, irreversible, diffusion-controlled process, forming a single-phase face-centered cubic Ni-based solid solution. The introduction of La significantly refines the grain structure and enhances coating compactness. Electrochemical corrosion tests in 3.5 wt% NaCl solution show that the corrosion current density decreases from 4.387 to 0.287 μA cm⁻² (≈93.5% reduction), while the corrosion potential shifts positively by 88 mV, and the corrosion rate is reduced by nearly one orders of magnitude. Meanwhile, the microhardness increases from 177.2 to 563.3 HV_0.2 (≈218%), and the average friction coefficient decreases by about 67%. These results demonstrate that rare-earth-modified alloy coatings prepared by double-pulse electrodeposition provide an effective strategy for protecting copper alloys.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102458"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171742","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design and fabrication of a self-powered voltage booster for enabling real-time applications of water lettuce (Pistia stratiotes) assisted sediment microbial fuel cell","authors":"Arup Dutta ,&nbsp;Lepakshi Barbora ,&nbsp;Pranab Goswami","doi":"10.1016/j.jics.2026.102472","DOIUrl":"10.1016/j.jics.2026.102472","url":null,"abstract":"<div><div>The real-world application of microbial fuel cells is feasible only when they deliver sufficient power to satisfy the need for the intended applications. Herein, an approach to enhance the energy output of a Water lettuce-assisted sediment microbial fuel cell is presented through the integration of a power management system comprising a charge pump, capacitor, and supercapacitor. The microbial fuel cells were constructed using Iso-molded graphite plates as electrodes in bioreactors with a working volume of 500 mL. Four stacks were assembled, each consisting of two individual cell units connected in series. When each of the stacks was connected to a charge pump, the voltage increased to double with an efficiency of 97.15 ± 0.01%. The output of the four charge pumps was cascaded for charging a pair of 3300 μF capacitors, which were then discharged in series through a 0.5 F supercapacitor. With the input from the capacitors, the time for charging the supercapacitor was 35 h that generated 3.5 V, which is ∼61.5% of its maximum voltage limit (5.69 V). At the maximum operating point for the stacks (10 kΩ load), the power output of the system is ∼0.92 mW, which is 7.13 times the total power delivered by the stacks. The maximum power conversion efficiency of the system was 81.76%. This study demonstrated powering a 1 W LED using the voltage booster. The power efficiency for the booster can be further increased by allowing additional charging time for the supercapacitor and increasing the supercapacitor's value. These results would be informative for designing a self-powered PMS topology to boost power in microbial fuel cell stacks for their practical applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102472"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bimetallic (Fe–Zn) MIL MOFs for enhanced textile dye adsorption: synthesis, characterization, and performance evaluation","authors":"A.N. Pérez-Jasso ,&nbsp;G.A. Cobian-Solorio ,&nbsp;I.A. Aguayo-Villarreal ,&nbsp;C.K. Rojas-Mayorga ,&nbsp;R. Muñiz-Valencia ,&nbsp;N.E. Davila-Guzman ,&nbsp;L.G. Silva-Vidaurri ,&nbsp;A. Bonilla-Petriciolet","doi":"10.1016/j.jics.2026.102445","DOIUrl":"10.1016/j.jics.2026.102445","url":null,"abstract":"<div><div>In this study, two bimetallic Metal–Organic Frameworks (MOFs) were successfully synthesized and evaluated as adsorbents for the removal of acid, basic, and reactive textile dyes from aqueous solutions. Fe–Zn MOFs (BTC and BDC) present low toxicity and are a better alternative for environmental applications. The materials were characterized by XRD, FTIR, XPS, SEM, and physisorption of N₂ at 77 K, confirming their crystalline structure, surface chemistry, and textural characteristics as microporous materials. Adsorption experiments were carried out using three different dye systems, and the results revealed that both MOFs exhibited high adsorption capacities. (Fe, Zn)-BTC was the best adsorbent for BB3 (147.54 mg g⁻¹), while (Fe, Zn)-BDC improved the adsorption of AB25 (230.08 mg g⁻¹), and the RB4 amount adsorbed is similar in both MOFs (442.13 and 432.15 mg g⁻¹, respectively). The enhanced adsorption of BB3 and RB4 is attributed to the synergistic interaction between the metal centers. (Fe, Zn)-BDC showed faster adsorption kinetics, while (Fe, Zn)-BTC demonstrated enhanced adsorption efficiency at high temperatures. The main adsorption mechanisms are coordination interactions, π–π stacking, and hydrogen bonding. The incorporation of two different metal centers within the same framework provides a synergistic effect, enhancing the number and diversity of adsorption sites and leading to superior adsorption performance compared to their monometallic. The study highlights the potential of bimetallic MOFs as effective and tunable materials for dye adsorption, boosting dye uptake up to 113.8 % <em>vs</em> monometallic.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102445"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Stationary phases from sustainable sources: Synthesis, characterization, and application of heavy metal removal in column chromatography","authors":"Wahran M. Saod","doi":"10.1016/j.jics.2026.102454","DOIUrl":"10.1016/j.jics.2026.102454","url":null,"abstract":"<div><div>The efficacy of economical adsorbents, such as carbon nanoparticles (CNPs) and activated carbon, in water treatment and environmental remediation is contingent upon their ability to adsorb pollutants, including potentially hazardous elements. High surface area and enhanced surface activity are characteristic features of certain nanostructured adsorbents. This method integrates economical materials such as silica and waste-derived carbon nanomaterials or activated carbon, promising and sustainable solutions for industrial wastewater treatment and environmental remediation, in accordance with circular economy principles and diminishing dependence on costly traditional techniques. This study examined the cost-effective carbon nanoparticles (CNPs) derived from tea waste as an innovative stationary phase in column chromatography for the removal of Cd²⁺, Co²⁺, and Ni²⁺ ions. The CNPs have efficient adsorption, as evidenced by BET (surface area ≥100 m²/g, microporous), FESEM (uniform spherical shape), TEM, and FTIR (essential metal-binding functional groups). Column studies (3 cm height, 5mL/Sec flow rate, 10–50 μg/mL influent concentration) demonstrated exceptional removal efficiencies: 97–99% for all metals, attaining 99.99% for Ni²⁺ and Co²⁺ at 30 μg/mL Although Cd⁺² removal reached a maximum of 97.5% under these conditions, it diminished to 94.5% at elevated flow rates (120 mL/Sec), presumably due to decreased contact time. Adsorption data are optimally described by the Freundlich isotherm (R² &gt; 0.9987 for Cd²⁺), signifying heterogeneous surface interactions, and surpass the Langmuir model (R² ≈ 0.9895). These results validate that tea waste-derived carbon nanoparticles act as a highly effective (&gt;97% removal), sustainable, and scalable adsorbent material for column chromatography wastewater treatment. The methodology provides an economically viable and environmentally sustainable alternative to traditional practices, consistent with the principles of circular economies in transforming waste into repairable materials.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102454"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171975","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Binder-free Cu2O/CuO nanostructures via electrodeposition and annealing for non-enzymatic glucose sensing","authors":"Amin Shurjeh ,&nbsp;Ahmad Ahmadi Daryakenari ,&nbsp;Behrooz Mosallanejad ,&nbsp;Fatemeh Safari ,&nbsp;Hossein Ghafarian-Zahmatkesh","doi":"10.1016/j.jics.2026.102425","DOIUrl":"10.1016/j.jics.2026.102425","url":null,"abstract":"<div><div>The annealing of Cu substrates in combination with or without electrodeposition process leads to formation of Cu_xO nanostructures. The vapor-solid growth mechanism is likely responsible for the growth of the Cu_xO nanostructures. The fabricated layers underwent electrochemical evaluation using an alkaline solution with glucose to understand their glucose sensing performance. For this purpose, a variety of electrochemical tests, including chronoamperometry, electrochemical impedance spectroscopy, and linear sweep voltammetry were adopted. To explore the structure and morphology of the layers, various analyses, consisting of field-emission scanning electron microscopy, transmission electron microscopy, X-ray diffraction, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy were employed. Compared to the Cu_xO nanostructures fabricated only by heating the Cu substrate, the ones obtained by means of the electrodeposition process manifested a high sensitivity of 900 μA mM⁻¹ cm⁻², wide linear range up to 4 mM and low detection limit of 1 μM toward the amperometric sensing of glucose in the alkaline solution.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102425"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171971","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of synthesis parameters on the properties of hydroxyapatite from Cerithidea obtusa shell waste","authors":"Teh Ubaidah Noh ,&nbsp;Rozainita Rosley","doi":"10.1016/j.jics.2026.102473","DOIUrl":"10.1016/j.jics.2026.102473","url":null,"abstract":"<div><div>Hydroxyapatite (HAp) was synthesized from <em>Cerithidea obtusa</em> (<em>C. obtusa</em>) shell waste to address the growing need for low–cost biomaterials for producing calcium phosphate materials. This study aimed to investigate the effects of calcination temperature, reaction time, and CaO precursor mass on the physicochemical and structural properties of HAp produced using the wet slurry precipitation method. Calcium oxide (CaO) was extracted from the calcined shell waste and reacted with potassium dihydrogen phosphate (KH₂PO₄) to form HAp. The synthesized HAp from <em>C. obtusa</em> shell waste was characterized using Scanning Electron Microscopy (SEM), energy–dispersive X–ray spectroscopy (EDX), Fourier–transform infrared spectroscopy (FTIR), and X–ray diffraction (XRD) analyses. SEM analysis revealed distinct morphological features under different synthesis conditions. EDX confirmed that the Ca/P ratio approached the stoichiometric value of 1.67 under the condition of 1100 °C calcination for 4 h with a 20 g CaO precursor, indicating near–stoichiometric elemental composition. FTIR spectra confirmed phosphate (PO₄³⁻) and hydroxyl (OH⁻) groups characteristic of HAp under the same condition, verifying its chemical structure. XRD patterns demonstrated phase composition and crystallinity from calcite to HAp, with crystallite sizes ranging from 20.1 to 54.6 nm and crystallinity indices (CI) between 63 ± 4 % and 98 ± 2 %. At 1100 °C, HAp was detected with a crystallite size of 20.9 ± 1.5 nm and high crystallinity (CI 98 ± 2 %), while at 4 h enabled partial transformation to HAp with crystallite sizes of 20.1 ± 1.6 nm (CI 63 ± 4 %). Using 20 g of CaO precursor, XRD analysis showed calcite with a crystallite size of 32.7 ± 1.9 nm (CI 85 ± 3 %) and HAp with 28.9 ± 1.8 nm (CI 72 ± 3 %). Therefore, <em>C. obtusa</em> shell waste was effectively transformed into highly crystalline nanocrystalline HAp. Further evaluation of biocompatibility and mechanical strength is recommended to confirm its suitability as an eco–friendly biomaterial.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102473"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum chemical investigation of 4-dimethylaminobenzaldehyde–2,4-dinitrophenol complex: Structural, vibrational, and nonlinear optical properties","authors":"A. Santha ,&nbsp;V. Kannan ,&nbsp;S. Karthick ,&nbsp;S. Ganesamoorthy ,&nbsp;S. Brahadeeswaran","doi":"10.1016/j.jics.2026.102483","DOIUrl":"10.1016/j.jics.2026.102483","url":null,"abstract":"<div><div>The nonlinear optical (NLO) activity of organic donor-acceptor systems is central to the design of next-generation optoelectronic and terahertz devices. Here, we report a density functional theory (DFT) investigation of the 4-dimethylaminobenzaldehyde 2,4-dinitrophenol (DMBDN) complex, employing the B3LYP/6-31+G(d) level of theory. Optimized geometry confirms a stable hydrogen bonded donor-acceptor configuration with π-π stacking interactions, facilitating efficient intramolecular charge transfer (ICT). Vibrational frequency calculations, supported by simulated FTIR spectra, reveal significant redshifts in O–H and C<img>O stretching modes, consistent with charge delocalization. Electronic structure analysis shows a reduced HOMO-LUMO band gap, from which global reactivity descriptors were derived to evaluate stability and reactivity. DFT calculations yielded fundamental molecular parameters including: zero-point vibrational energy, rotational constant and total energy at ambient temperature and pressure. Importantly, the computed dipole moment (<em>μ</em>), polarizability (<em>α</em>), and first-order (<em>β</em>) and second-order hyperpolarizability (<em>γ</em>) demonstrate better third-order NLO response, positioning DMBDN as a strong candidate for nonlinear photonic applications. Low phonon vibrational modes between 0.5 and 12 THz. Mulliken charge distribution and molecular electrostatic potential (MEP) analyses further confirmed the charge-transfer characteristics.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102483"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171972","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring experimental and theoretical insights on green synthesized TiO2 nanoparticles using Cissus Quadrangularisis extract","authors":"P. Usha ,&nbsp;J. Ramkumar ,&nbsp;D. Priya ,&nbsp;C. Rajeevgandhi ,&nbsp;N. Hajarabeevi","doi":"10.1016/j.jics.2026.102464","DOIUrl":"10.1016/j.jics.2026.102464","url":null,"abstract":"<div><div>This study reports the eco-friendly synthesis of titanium dioxide nanoparticles (TiO₂ NPs) using <em>Cissus</em> <em>Q</em><em>uadrangularis</em> stem extract and evaluates their biological, photocatalytic, and electronic properties. The synthesized TiO₂ NPs were characterized by FT–IR, XRD, UV–Vis, HR–SEM, and EDX, confirming their composition, crystallinity, and uniform morphology. The nanoparticles exhibited strong antibacterial activity against <em>Escherichia coli</em> (36 mm) and <em>Bacillus subtilis</em> (22 mm) with MIC values of 75 μg and 100 μg, respectively. Antioxidant assays (DPPH, ABTS, PM) showed over 50% activity relative to ascorbic acid. Photocatalytic studies demonstrated ∼50% degradation of methylene blue within 12 h, indicating potential for environmental remediation. The DFT method with CAM-B3LYP/6–311++G(d,p) basis set was analyses of <em>Quercetin</em> and TiO₂ NPs revealed electronic distributions, frontier molecular orbitals, MEP, ELF, LOL, RDG, and DOS, providing insights into reactivity and non-covalent interactions. First hyperpolarizability (β₀) indicated significant nonlinear optical potential, while molecular docking confirmed favorable protein interactions. These findings demonstrate that green-synthesized TiO₂ NPs possess multifunctional properties suitable for antibacterial, antioxidant, photocatalytic, and NLO applications, offering a sustainable approach for biomedical and environmental technologies.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 3","pages":"Article 102464"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}