Journal of the Indian Chemical Society最新文献

{"title":"A new high-efficiency nickel-based catalyst doped with rare earth metals for hydrogen production by ammonia decomposition","authors":"Lei Zhang ,&nbsp;Ziqing Liu ,&nbsp;Ya Chen ,&nbsp;Lei Zhang ,&nbsp;Xiaodiao Dai ,&nbsp;Shizhe Gao ,&nbsp;Junfeng Ren","doi":"10.1016/j.jics.2026.102518","DOIUrl":"10.1016/j.jics.2026.102518","url":null,"abstract":"<div><div>The development of efficient and low-cost catalysts for hydrogen production via ammonia decomposition is crucial for the hydrogen economy. This work systematically investigates the promotional effects and underlying mechanisms of rare earth metals (La, Ce, Y) on Ni/γ-Al₂O₃ catalysts. A series of 8%Ni–M/γ-Al₂O₃ (M = La, Ce, Y) catalysts were synthesized via ultrasound-assisted impregnation. Comprehensive characterization (XRD, BET, SEM, XPS, EDS, NH₃-TPD) reveals that La doping optimally enhances Ni dispersion, increases surface oxygen vacancies concentration, and strengthens metal-support interaction. These synergistic modifications lead to superior catalytic performance. The 8%Ni–3%La₂O₃/γ-Al₂O₃ catalyst achieves ammonia conversion rates of 39.2%, 65.0%, 89.2%, and 98.8% at 500, 550, 600, and 700 °C, respectively, under a GHSV of 6000 mL g⁻¹ h⁻¹. This represents an activity enhancement of ∼11%, ∼20%, and ∼8% at 500, 550, and 700 °C, respectively, compared to the undoped catalyst. Most importantly, La doping significantly reduces the apparent activation energy to 66.8 kJ mol⁻¹, providing direct kinetic evidence for the facilitated reaction pathway. The promotional mechanism is attributed to La-induced oxygen vacancies which favor NH₃ activation and the improved Ni dispersion which provides more active sites. This study elucidates the structure-activity relationship in rare earth promoted Ni catalysts and offers a strategic guideline for designing high-performance, non-noble metal catalysts for sustainable hydrogen production.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 5","pages":"Article 102518"},"PeriodicalIF":3.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388014","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":"Facile hydrothermal synthesis of rod-like nanostructure NiO/CuO for highly selective low-temperature H2S sensing","authors":"Vedshree Lothe ,&nbsp;Manjusha Kulkarni ,&nbsp;Ashok Borhade ,&nbsp;Dipak Tope","doi":"10.1016/j.jics.2026.102537","DOIUrl":"10.1016/j.jics.2026.102537","url":null,"abstract":"<div><div>In the present study, NiO/CuO nanostructures were synthesized using a cost-effective, straightforward hydrothermal method at a molar Ratio of 1:1, followed by calcination. The structural, morphological, and optical properties were analyzed using XRD, FTIR, UV-Vis, FE-SEM, EDX-mapping, and HR-TEM-SAED. XRD analysis confirmed the successful synthesis of the core-shell nanostructures, with the XRD spectrum showing diffraction peaks of cubic NiO and the monoclinic phase of CuO. The morphology of the nanostructures, as determined by HR-TEM, was confirmed to be rod-like, with diameters ranging from 6 to 10 nm, and showed well-resolved lattice fringes of both NiO and CuO. The UV-Vis spectrum of the nanostructures exhibited a broad absorption band, enabling their use in photocatalysis across a wide range of light. Moreover, the synthesized NiO/CuO nanomaterials were evaluated for potential gas-detection applications, and their gas-sensing properties were compared with those of NiO and CuO. The nanostructures sensor exhibited high selectivity to H₂S, with a response of over 90% at an optimal operating temperature of 90 °C. This excellent performance with rapid response and recovery behaviour is due to the synergistic effect of the NiO/CuO nanostructures. This phenomenon enhances charge separation and transport, thereby improving the material's sensitivity and selectivity. The results indicate that the NiO/CuO nanostructures are very promising for potential gas-sensing applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 5","pages":"Article 102537"},"PeriodicalIF":3.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388017","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":"Doping and electronic properties of Au5-xMx (M=Ag or Cu; x = 0 to 5) nanoclusters","authors":"Jyoti Yadav,&nbsp;Sangeeta Saini","doi":"10.1016/j.jics.2026.102525","DOIUrl":"10.1016/j.jics.2026.102525","url":null,"abstract":"<div><div>A density functional theory (DFT)-based study has been performed to investigate the effect of substitutional silver (Ag) and copper (Cu) doping on the structural, electronic, magnetic, and reactivity properties of Au₅ nanoclusters. Multiple initial geometries of bimetallic Au_5-xM_x (M = Ag, Cu; x = 1–4) are optimized, and the most stable ground-state structure for each composition is selected for further studies. The impact of dopant concentration on binding energy per atom, vertical ionization potential (VIP), vertical electron affinity (VEA), chemical hardness, frontier molecular orbital gap, dipole moment, Fukui functions, nuclear independent chemical shift (NICS), density of states (DOS), IR frequencies and spin densities is systematically examined. The study found Ag doping leads to a gradual reduction in binding energy and chemical hardness, indicating increased softness and moderate reactivity. In contrast, Cu incorporation enhances s–d hybridization, strengthens metal–metal interactions, and increases stability. Fukui function results show reasonable agreement with electrostatic potential (ESP) maps in predicting nature of reactive sites. NICS analysis reveals aromatic character in the order Au₅ &gt; Cu₅ &gt; Ag₅. Mulliken spin populations indicate symmetry-dependent spin delocalization. DOS analysis further highlights composition-dependent changes in SOMO character. The study highlights substitutional doping as an effective strategy for tuning the stability, electronic structure, and reactivity of small gold-based bimetallic nanoclusters.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 5","pages":"Article 102525"},"PeriodicalIF":3.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388016","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":"Analysis of thermophysical properties of l-alanine/l-histidine in aqueous metformin hydrochloride solutions at varying temperatures","authors":"Mona Thakur,&nbsp;Himani Singh,&nbsp;Umeshwari,&nbsp;Ashwani Kumar","doi":"10.1016/j.jics.2026.102527","DOIUrl":"10.1016/j.jics.2026.102527","url":null,"abstract":"<div><div>Drug–biomolecule interactions play a crucial role in pharmaceutical formulation and biological performance. In this study, the thermophysical properties of <span>l</span>-alanine and <span>l</span>-histidine in aqueous metformin hydrochloride solutions were investigated using precise density measurements over the temperature range 293.15–313.15 K and drug concentrations of 0.05–0.15 mol kg⁻¹. Apparent molar volumes (<em>V</em>_<em>ϕ</em>), limiting apparent molar volumes (<em>V</em>^<em>0</em>_<em>ϕ</em>), transfer volumes (Δ_<em>tr</em><em>V</em>^<em>0</em>_<em>ϕ</em>), limiting apparent molar expansibilities (<em>E</em>^<em>0</em>_<em>ϕ</em>), and Hepler's constant were evaluated to elucidate molecular interactions. The obtained <em>V</em>^<em>0</em>_<em>ϕ</em> values indicate strong solute–solvent interactions, while small slope (<em>S</em>_<em>v</em>) values suggest weak solute–solute interactions. The consistently positive Δ_<em>tr</em><em>V</em>^<em>0</em>_<em>ϕ</em> values are attributed to hydrophilic–ionic effects and hydration sphere overlap. Temperature-dependent expansibility data and negative Hepler's constants reveal structure-breaking behavior in aqueous metformin hydrochloride solutions. These findings provide molecular-level insight into amino acid–drug interactions relevant to pharmaceutical and biophysical systems.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 5","pages":"Article 102527"},"PeriodicalIF":3.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388013","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":"Ag NPs embedded chitosan-based copolymer hydrogel: Microwave fabrication, pH-sensitive release and DFT modelling","authors":"Vishal A. Rana,&nbsp;Mithil H. Trivedi,&nbsp;Rupa B. Mukherjee,&nbsp;Navin P. Chikhaliya,&nbsp;Manish P. Patel","doi":"10.1016/j.jics.2026.102521","DOIUrl":"10.1016/j.jics.2026.102521","url":null,"abstract":"<div><div>The growing demand for precision medicine necessitates smart drug-delivery systems capable of site-specific sustained release. In this study, pH-responsive biopolymeric microgels (PBM) based on CTS-g-P(MAn-co-MA) were synthesized via a rapid microwave-assisted method, and their functionality was enhanced through the incorporation of Ag NPs to form PBM@Ag composites. Structural and physicochemical characterization using FTIR, Raman, XRD, TGA-DTG, DSC, SEM, and particle size–zeta potential analyses confirmed successful grafting, crosslinking, and homogeneous dispersion of Ag NPs within the polymeric network. Both pristine and composite PBMs exhibited pronounced pH-dependent swelling behavior and negative surface charge. In vitro release studies using riboflavin as a model drug demonstrated sustained and pH-controlled release, with PBM@Ag showing significantly prolonged release compared to pristine PBM under simulated physiological conditions. Density functional theory calculations further elucidated the stability of the PBM–drug complexes and revealed dominant non-covalent interactions governing drug retention and release. Overall, the facile synthesis, tunable pH responsiveness, and enhanced release control highlight PBM@Ag microgels as promising carriers for controlled delivery of hydrophilic drugs.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 5","pages":"Article 102521"},"PeriodicalIF":3.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388310","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":"Mitigating LeTID in TOPCon solar cells through accelerated DC bias regeneration: Mechanisms and performance recovery","authors":"Rafi Ur Rahman ,&nbsp;Hasnain Yousuf ,&nbsp;Alamgeer ,&nbsp;Muhammad Quddamah Khokhar ,&nbsp;Junsin Yi","doi":"10.1016/j.jics.2026.102534","DOIUrl":"10.1016/j.jics.2026.102534","url":null,"abstract":"<div><div>This study investigates Light and Elevated Temperature-Induced Degradation (LeTID) in high-efficiency TOPCon solar cells and evaluates electrical regeneration using DC biasing. LeTID was accelerated by exposing cells to 1-sun illumination at 85 °C for 15 h, resulting in a ∼4% reduction in open-circuit voltage (V_oc) and minor declines in J_sc, fill factor (FF), and efficiency (η). External Quantum Efficiency (EQE) spectra revealed significant losses beyond 900 nm, indicating increased bulk recombination from hydrogen-related defect activation. Dark I–V analysis further confirmed elevated forward current and a higher ideality factor, reflecting degraded junction quality. Regeneration was performed under forward and reverse DC bias at 1.0 V. Forward biasing with injection currents of 0.5 A, 1.0 A, and 1.5 A achieved near-complete recovery of V_oc (&gt;99.9% of the initial value) within 7 h, whereas reverse biasing required approximately 9 h for similar restoration. Post-regeneration measurements demonstrated full recovery of key parameters, with normalized V_oc, J_sc, FF, and η reaching 0.9996, 0.9997, 0.9997, and 0.9996, respectively. EQE and dark I–V curves confirmed the restored spectral response and improved diode behaviour, while the series resistance returned to ∼0.75–0.80 Ω cm². These findings confirm that LeTID in TOPCon solar cells is a reversible process and establish forward DC biasing as a rapid, reliable, and scalable regeneration approach.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 5","pages":"Article 102534"},"PeriodicalIF":3.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388312","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":"Sustainable design of multifunctional zinc oxide nanoparticles using Cleistocalyx operculatus for high-efficiency UV photocatalysis and potent antibacterial applications","authors":"Anh Van Thi Le ,&nbsp;Linh Minh Ngo ,&nbsp;Diep Ngoc Le ,&nbsp;Mai Thi Le ,&nbsp;Sura Nguyen ,&nbsp;Thi Anh Le ,&nbsp;Chien Mau Dang ,&nbsp;Dung My Thi Dang","doi":"10.1016/j.jics.2026.102536","DOIUrl":"10.1016/j.jics.2026.102536","url":null,"abstract":"<div><div>A sustainable, comprehensive green synthesis route for zinc oxide nanoparticles (ZnO NPs) was developed using <em>Cleistocalyx operculatus</em> leaf extract as both a reducing and a capping agent. The extraction of bioactive compounds was systematically optimized via Response surface methodology (RSM), with extraction time, temperature, ethanol concentration, and leaf-to-solvent ratio as key parameters. Optimized conditions (76°C, 87 min, 85% v/v ethanol, and a 3:8 g mL⁻¹ ratio) were used to obtain a polyphenol-rich extract with high total phenolic content, antioxidant capacity, and reducing power. The resulting extract facilitated the synthesis of high-purity, spherical ZnO NPs exhibiting a hexagonal wurtzite structure. Physicochemical analyses confirmed high crystallinity (79–80%) and tunable crystallite sizes ranging from 8.8 to 16.3 nm. The precursor-to-extract ratio emerged as a critical parameter; higher extract volumes resulted in more uniform, well-dispersed particles with enhanced bio-derived surface functionalities. The synthesized ZnO NPs exhibited high photocatalytic efficiency, degrading 99.5% of methylene blue under UV irradiation within 150 min. Kinetic studies indicated the process followed a pseudo-first-order model (with a rate constant k = 1.84 × 10⁻² min⁻¹). Scavenging experiments confirmed that photogenerated hydroxyl radicals (•OH) were the primary active species responsible for degradation. The catalyst maintained near-complete efficiency over five reuse cycles, demonstrating robust stability. Furthermore, the NPs showed potent, dose-dependent antibacterial activity against <em>Escherichia coli</em> (MBC/MIC = 0.625/0.313 mg mL⁻¹) and <em>Staphylococcus aureus</em> (MBC/MIC = 2.50/0.625 mg mL⁻¹). This efficacy is attributed to the synergistic action of Reactive oxygen species (ROS) generation, membrane disruption, and Zn²⁺ ion release. The results validate <em>C. operculatus</em>–assisted ZnO NPs as efficient and multifunctional candidates for advanced environmental cleanup and antimicrobial applications, highlighting the broad utility of polyphenol-mediated green synthesis for designing metal oxide nanomaterials.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 5","pages":"Article 102536"},"PeriodicalIF":3.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388015","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":"Studies on development of effective sustainable water-based drilling fluid with corn starch and chitosan as biodegradable additives","authors":"Vineet Darji ,&nbsp;Jaydeep Pokal ,&nbsp;Snehangshu Paine ,&nbsp;Achinta Bera","doi":"10.1016/j.jics.2026.102529","DOIUrl":"10.1016/j.jics.2026.102529","url":null,"abstract":"<div><div>Drilling operations continuously strive to enhance performance while minimizing environmental impact. This study explores the use of biodegradable additives like corn starch and chitosan in water-based drilling fluids to improve rheological parameters and filtration properties at different temperatures (50, 60, and 70 °C). The experimental results revealed that the addition of these biopolymers significantly enhanced fluid behavior. At 50 °C, plastic viscosity increased from 35 cP to 85 cP, while apparent viscosity rose from 47.5 cP to 162.5 cP. Gel strengths improved from 7 to 30 lb/100 ft² at 10 s and from 10 to 35 lb/100 ft² at 10 min, indicating improved suspension and gelling capabilities. The formulated fluids maintained a density range of 10.1–10.4 ppg and an alkaline pH of 10.5–11, which supports corrosion resistance in drilling equipment. Optimal concentrations of corn starch and chitosan resulted in filtration loss and filter cake thickness reductions of 88% and 66%, respectively. Corn starch also exhibited synergistic effects with clay, contributing to better viscosity control and fluid loss reduction. These findings demonstrate that corn starch and chitosan are viable, environmentally friendly alternatives to conventional additives. Their use enhances drilling fluid performance while promoting sustainability. This approach supports the development of cost-effective, high-efficiency fluids suitable for both conventional and extreme drilling environments.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 5","pages":"Article 102529"},"PeriodicalIF":3.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388311","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":"ROS - Triggered antibacterial and photothermal cytotoxicity of phyto-engineered NiO nanoparticles in MG - 63 bone cancer cells","authors":"S. Gayathri ,&nbsp;Z. Mohamed Riyas ,&nbsp;A. Jegatha Christy","doi":"10.1016/j.jics.2026.102532","DOIUrl":"10.1016/j.jics.2026.102532","url":null,"abstract":"<div><div>NiO NPs were fabricated through an eco-friendly hydrothermal process utilizing <em>Cissus Quadrangularis</em> stem (CQS) extract functioning as a phytogenic reductant. GC-MS analysis of the extract unveiled a diverse array of bioactive compounds, with Trisphosphate emerging as the dominant constituent, presumed to play a central role in biogenic diminution throughout nanoparticles generation. Structural characterization by XRD confirmed the cubic crystalline phase of NiO with an average crystallite dimension of 22.54 nm. The reduced crystallite size in conjunction with an appreciable surface area of 59.09 m²/g provides a strong basis for their incredible antibacterial and anticancer efficacy. FTIR spectra evidenced the characteristic Ni–O stretching band along with auxiliary functional groups, validating the integration of phytochemicals in nanoparticles synthesis. UV-Vis spectroscopy revealed an absorption edge at 305 nm with a corresponding band gap of 3.65 eV, suggestive of their proficiency in ROS-mediated bioactivities. FESEM and HRTEM analyses displayed predominantly needle-like nanostructures, while EDS with elemental mapping affirmed their compositional purity. Functionally, NiO NPs demonstrated potent antibacterial action against <em>B. subtilis</em>, and CQS-derived NiO NPs exhibited efficient PCE under NIR irradiation, resulting in elevated intracellular ROS levels in MG-63 cells. The excessive ROS disrupted redox balance, inducing mitochondrial dysfunction and membrane depolarization. This ROS-driven photothermal stress ultimately initiated pronounced cancer cell death, highlighting their potential for bone cancer therapy. Collectively, these findings delineate the mechanistic framework underlying the dual antibacterial and anticancer efficacy of the synthesized NiO nanostructures, reinforcing their significance as advanced nano-engineered platforms for bone malignancy.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 5","pages":"Article 102532"},"PeriodicalIF":3.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388018","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":"Synthesis, structural elucidation, biological, DFT, molecular docking investigation of new mixed-ligand Ni(II) and Cu(II) complexes derived from Schiff base and bromhexine","authors":"Nadia A.A. Elkanzi ,&nbsp;Ibtisam Alali ,&nbsp;Nada Alhathlaul ,&nbsp;Wassila Derafa ,&nbsp;Ali M. Ali ,&nbsp;Aly Abdou","doi":"10.1016/j.jics.2026.102482","DOIUrl":"10.1016/j.jics.2026.102482","url":null,"abstract":"<div><div>The emergence of multidrug-resistant microbial strains necessitates the design of new coordination compounds with enhanced biological activity. In this study, two new mixed-ligand Ni(II) and Cu(II) complexes were synthesized from Bromhexine (BR) and a Schiff base (SB) derived from 2-hydroxy-1-naphthaldehyde and p-toluidine, aiming to explore their structural, electronic, and biological properties. Comprehensive characterization using elemental analysis, FT-IR, UV–Vis, mass spectrometry, magnetic, conductivity, and thermal measurements confirmed the formation of [Ni(BR)(SB)]Cl and [Cu(BR)(SB)(Cl)(H₂O)] complexes with tetrahedral and distorted octahedral geometries, respectively. The Ni(II) complex behaved as a 1:1 electrolyte, while the Cu(II) complex was non-electrolytic, indicating different coordination environments. Thermal analysis corroborated the absence of hydration water and the presence of one coordinated water molecule in CuBRSB. Density Functional Theory (DFT) calculations revealed that NiBRSB has the lowest HOMO-LUMO energy gap (2.55 eV), highest softness (0.39), and strongest nucleophilicity (1.98), consistent with its superior reactivity. Biological assays demonstrated markedly enhanced antibacterial and antifungal activities for both complexes, particularly NiBRSB, which showed inhibition zones up to 25.4 mm against <em>Klebsiella pneumoniae</em> and 24.4 mm against <em>Candida albicans</em>. Molecular docking against the bacterial target FabH-CoA (PDB ID: <span><span>1HNJ</span><svg><path></path></svg></span>) supported these results, revealing strong binding affinities (−9.20 kcal mol⁻¹) and key hydrogen-bond interactions.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 4","pages":"Article 102482"},"PeriodicalIF":3.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146161776","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}