Journal of the Indian Chemical Society最新文献

{"title":"Designing a β-nitrostyrene derived chitosan Schiff base with potent antimicrobial and antioxidant activities and drug delivery applications","authors":"Suryambika Arya,&nbsp;Ruchi Chawla,&nbsp;P.K. Dutta","doi":"10.1016/j.jics.2025.101650","DOIUrl":"10.1016/j.jics.2025.101650","url":null,"abstract":"<div><div>A novel reaction between chitosan and β-nitrostyrene was carried out to obtain Schiff base based chitosan derivative β-NS-CS via aza-Michael addition followed by elimination reaction (retro-aza-Henry type process). FT-IR, P<strong>-</strong>XRD, ¹H NMR and FE-SEM analyses supported the result. With the FT-IR stretches at 1617 cm⁻¹, the successful formation of imine bond (&gt;C<img>N-) was verified. In case of P<strong>-</strong>XRD, we procured two additional peaks at 2θ = 21.3° and 2θ = 23.3° (other than that in chitosan) which indicated better crystalline behaviour of β-NS-CS in comparison to chitosan. ¹H NMR signals in the aromatic region verified the thriving inclusion of <em>trans</em>-β-nitrostyrene derived moeity into chitosan backbone. The planar sheet-like and asymmetrical morphology of the β-NS-CS conjugate was exhibited by FE-SEM images. The derivative was further analysed by DLS (average particle size of β-NS-CS = 70 nm) and zeta potential (+41.9 mV) studies. In terms of biological applications, β-NS-CS showed implicit antimicrobial property when studied against gram negative bacteria (<em>Escherichia coli</em>), gram positive bacteria (<em>Bacillus subtillis</em>) and fungus (<em>Aspergillus niger</em>). It also showed good antioxidant activity against DPPH and ABTS antioxidant assessment i.e, 22.5 % and 80.5 % radical scavenging potential respectively. It also proved to be an efficient candidate as a drug carrier having drug encapsulation efficiency of 80 % with quercetin as a model drug. The drug release kinetics was found to be 81 % at pH = 5.0 and 7 % at pH = 7.4 after 96 h. Hence, β-NS-CS is expected to find potential applications in biological and medicinal field in future.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 4","pages":"Article 101650"},"PeriodicalIF":3.2,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519389","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":"A study involving stochastic principle in elucidating discrete and average transformation paths in Xenon doped Argon cluster","authors":"Rijaul Haque Mirdha ,&nbsp;Pinaki Chaudhury","doi":"10.1016/j.jics.2025.101626","DOIUrl":"10.1016/j.jics.2025.101626","url":null,"abstract":"<div><div>We in this work would like to examine the efficacy of stochastic principles in finding out isomerization transformation pathways in Argon cluster doped with Xenon impurity. The potential holding the clusters together involves van der Waals interaction and with a dopant atom we have to adequately incorporate in the potential energy separate interactions due to <span><math><mrow><mi>A</mi><mi>r</mi><mo>−</mo><mi>A</mi><mi>r</mi></mrow></math></span> and <span><math><mrow><mi>A</mi><mi>r</mi><mo>−</mo><mi>X</mi><mi>e</mi></mrow></math></span> units. As these surfaces are extremely rugged and quite shallow at certain regions the possibility of existence of multiple structures is huge. If one wants to see whether sets of isomers are connected to each other by a transition state one has to do a complete transformation path profile evaluation. In this work <span><math><mrow><mi>A</mi><msub><mrow><mi>r</mi></mrow><mrow><mn>18</mn></mrow></msub><mi>X</mi><mi>e</mi></mrow></math></span> is taken as the system of choice and isolation of a number of discrete transforming pathways connecting two minima where identified. Having obtained these discrete set of paths we have looked into the issue of constructing an average path of transformation and also to see how this average path changes with temperature.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 4","pages":"Article 101626"},"PeriodicalIF":3.2,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143480535","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":"Dual purpose of samarium- doped barium hexaferrite nanohybrid: Magnetic storage devices and electrochemical dopamine sensing applications","authors":"K. Chellammal ,&nbsp;Kanagesan Samikannu ,&nbsp;S. Jesurani ,&nbsp;A. Maria Therese ,&nbsp;M. Easwari ,&nbsp;J. Wilson ,&nbsp;M. Madhu Malar","doi":"10.1016/j.jics.2025.101649","DOIUrl":"10.1016/j.jics.2025.101649","url":null,"abstract":"<div><div>In this work, we report a composite comprised of barium hexaferrite (BaFe₁₂O₁₉) (BHF) doped with Samarium (Sm) (BaFe_12-x Sm_xO₁₉) of varying concentrations is prepared using sol gel method for magnetic storage and Dopamine (DP) detection applications. The composite was prepared using <span>d</span>-Galactose by calcination at 800 °C. The XRD physical characterization confirms the material formation with average crystalline grain size 45.6 nm and intensity variation on Sm doping supports the vacancies created. Morphological studies revealed its hexagonal behaviour and on increment of Sm concentration the crystallinity of the composite is increased. Also, the magnetic property analysis reveals that on increase of Sm concentration led to rise in coercivity (H_c) while decrease in both saturation magnetization (M_s) and remanence (M_r), responsible for enhanced conductivity. The defects created more surface area which provides more active sites for efficient interaction with DP. Further, the biocompatible composite exhibited excellent electrocatalytic activity towards DP with linear range 400 nM–110 μM and detection limit as 40 nM. The composite effectively addresses the comprehensive behavior required for sensor applications. Consequently, the dual application of Sm-doped BHF has been successfully validated.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 4","pages":"Article 101649"},"PeriodicalIF":3.2,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511605","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":"Development of hexagonal boron nitride and zinc oxide nanocomposite for fire retardant and anti-electromagnetic construction coatings","authors":"Pradeep Kumar Panda ,&nbsp;Hsueh-Yen Fu ,&nbsp;Tsung-Pin Tsai ,&nbsp;Chang-Yi Chu ,&nbsp;Pranjyan Dash ,&nbsp;Chien-Te Hsieh","doi":"10.1016/j.jics.2025.101647","DOIUrl":"10.1016/j.jics.2025.101647","url":null,"abstract":"<div><div>Fire retardant and anti-electromagnetic construction material with nanoscale additives are suitable for contemporary buildings and infrastructures. This work adopts an effective homogenizing approach to develop nanocomposites for fire retardant and anti-electromagnetic construction coatings. The nanocomposites composed of two-dimensional (2D) hexagonal boron nitride (h-BN) sheets and zero-dimensional (0D) zinc oxide (ZnO) nanoparticles. Further, these nanocomposites (2D + 0D) were combined with a sodium metasilicate and gypsum matrix for evaluating the flame retardancy and EMI shielding properties. The enhanced flame retardancy and EMI shielding characteristics were observed, when utilized in construction coatings on both wooden and wallpaper substrates. The results of studies on fire injection at 1050 °C indicate that adequately engineered h-BN + ZnO nanocomposites significantly mitigate flame propagation and charring, consequently decreasing carbonization regions. Furthermore, thermal investigation of the nanocomposite coating showed extensive char residue (83.5%) at 800 °C, indicating increased thermal insulation due to the composite's excellent architectural design. Nanocomposite coatings exhibit a substantial reduction in both electromagnetic and electric fields, demonstrating their effectiveness in EMI shielding. Especially, h-BN:ZnO (3:1) coatings, suggested best fire coating (carbonization fraction) and higher electromagnetic absorption. This improved EMI shielding performance attributed to the design of the nanocomposites, which played a crucial role in tuning resistance and dielectric loss, primarily facilitating electromagnetic absorption by ZnO nanoparticles.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 4","pages":"Article 101647"},"PeriodicalIF":3.2,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511190","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 synthesis of MnS/NiO heterostructure to enhance the water electrocatalysis for clean energy production","authors":"Muhammad Asad ,&nbsp;Sadia Ata ,&nbsp;Manzar Sohail ,&nbsp;Sawaira Kouser ,&nbsp;Ayesha Khalid ,&nbsp;Anila Tabassum ,&nbsp;Ifra Shaheen ,&nbsp;Norah Alwadai ,&nbsp;Wissem Mnif ,&nbsp;Munawar Iqbal ,&nbsp;Umer Younas","doi":"10.1016/j.jics.2025.101646","DOIUrl":"10.1016/j.jics.2025.101646","url":null,"abstract":"<div><div>Electrochemical water splitting has emerged as one of the most promising technologies for sustainable hydrogen (H₂) production which can be used as renewable fuel. It requires an active electrocatalytic material to lower the energy barrier involved in water splitting. In current study, a low-cost, facile and efficient hybrid material based on MnS/NiO nanostructures has been directly fabricated on the commercially available foam using a one-step hydrothermal process. Structural characterization of the synthesized material was carried out by different analytical techniques such as XRD, FTIR, SEM and EDX. The proposed electrocatalyst was successfully used to carry out the OER half-cell water splitting process in a KOH aqueous electrolytic solution. Synthesized MnS/NiO nanostructures exhibited excellent electrocatalytic performance with a low overpotential of 250 mV at a current density of 10 mA/cm² and an overpotential of 270 mV at a current density of 50 mA/cm², outperforming both of its counterparts. The electrocatalyst exhibited prolonged stability, evidenced by its continuous oxygen evolution over 12 h. The proposed study offers a new configuration of electrocatalyst based on MnS/NiO nanostructures as an alternative material for hydrogen production owing to its simple, cost-effective and scale-up fabrication aspects.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101646"},"PeriodicalIF":3.2,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562702","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":"Self-assembled 3D hierarchical Mo2S3 flowers from wrinkled sheets for enhanced electrochemical energy storage performance","authors":"Khadijah MohammedSaleh Katubi ,&nbsp;Nusrat Shaheen ,&nbsp;Eric W. Cochran ,&nbsp;Tahani Rahil Aldhafeeri ,&nbsp;Z.A. Alrowaili ,&nbsp;M.S. Al-Buriahi ,&nbsp;Muhammad Farooq Warsi ,&nbsp;Sonia Zulfiqar","doi":"10.1016/j.jics.2025.101645","DOIUrl":"10.1016/j.jics.2025.101645","url":null,"abstract":"<div><div>In this study, wrinkled sheets of molybdenum sulfide Mo₂S₃ were self-assembled into 3D hierarchical flowers via a simple hydrothermal technique. Additionally, binary (Mo₂S₃/CNTs) and ternary (Mo₂S₃/CNTs/gCN) composites were synthesized through ultrasonication route. Synergistic effect of 3D Mo₂S₃ flowers with 1D CNTs and gCN strengthen and heighten electrochemical properties of Mo₂S₃/CNTs/gCN composite. The GCD data of Mo₂S₃/CNTs/gCN composite endorsed greatest specific capacitance 1309 F/g at 1 A/g with highest discharge time period (1414 s). Though, the discharge time for Mo₂S₃/CNTs and Mo₂S₃ was 495 s and 330 s with specific capacitance 458 F/g and 306 F/g respectively. The significantly improved electrochemical properties of Mo₂S₃/CNTs/gCN composite professed via CV curves and GCD data are authorized to the outstanding architecture of the material. The Mo₂S₃/CNTs/gCN composite also shows greater ion diffusion and outstanding capacitive behavior. In composite electrode, Mo₂S₃ flowers with CNTs and gCN organize a unique architecture which improves the ionic movement in all the three directions due to 3D hierarchical structure. In conclusion, the advanced proficiency of our as-designed working electrode (Mo₂S₃/CNTs/gCN composite) is a promising choice for energy storage systems.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 4","pages":"Article 101645"},"PeriodicalIF":3.2,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511606","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":"Efficient catalytic and antimicrobial activity of polyvinylpyrrolidone-capped silver oxide with molecular docking analysis","authors":"Muhammad Ikram ,&nbsp;Tahira Shujah ,&nbsp;Ali Haider ,&nbsp;Anum Shahzadi ,&nbsp;Mudassir Hassan ,&nbsp;Anwar Ul-Hamid ,&nbsp;Hameed Ullah ,&nbsp;Mouna Jeridi","doi":"10.1016/j.jics.2025.101643","DOIUrl":"10.1016/j.jics.2025.101643","url":null,"abstract":"<div><div>In this study, polyvinylpyrrolidone (PVP)-capped silver oxide (AgO) nanostructures were synthesized with co-precipitation method. The presence of silver nanoparticles in AgO makes them unstable because of high surface energy and tends to agglomerate. This research aims to synthesize less toxic, cost-effective AgO nanoparticles and modify the surface properties with polymer doping. Monoclinic structure of AgO was confirmed through XRD analysis and no structure change was observed with PVP. With dopant, bandgap energy (Eg) was decreased from 3.04 to 2.95 eV. PVP-modified AgO nanostructure showed maximum degradation of RhB dye in neutral media with an efficacy of 81.44 % and significant antimicrobial zones (7.45 ± 0.04–9.75 ± 0.02) against <em>S. aureus</em> in maximum concentrations. Molecular docking validated the inhibitory impact of PVP-AgO articulating their bactericide influence for DNA gyrase and tyrosyl-tRNA synthetase in <em>S. aureus</em>.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 4","pages":"Article 101643"},"PeriodicalIF":3.2,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474635","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":"Determination of ternary stability constants for metal complexes of succinic acid dihydrazide and glycine using pH-Metric analysis in aqueous medium","authors":"B. Uma Rani ,&nbsp;D. Nirmala Devi ,&nbsp;P. Shyamala ,&nbsp;D. Aditya Deepthi ,&nbsp;A. Satyanarayana","doi":"10.1016/j.jics.2025.101642","DOIUrl":"10.1016/j.jics.2025.101642","url":null,"abstract":"<div><div>A Chemometric modelling study in order to assess stability constants of type [MmLlXxHh] was carried out using pH metric technique under the conditions of 303K and 0.1 mol dm⁻³ ionic strength for the divalent Calcium, and Magnesium with X = Glycine, L = Succinic acid dihydrazide (SADH). Succinic acid dihydrazide is a novel, ditopic, non-toxic ligand that is able to bind two metal ions simultaneously in aqueous medium. The best-fit chemical models were obtained for the determination of stability constants using MINIQUAD-75 programme, and various statistical parameters were considered in this process. Simulation of pH metric data was done to obtain the simulated and experimental titration curves; Hyperquad Simulation and Speciation software (HySS) was used to generate concentration distribution diagrams. The Δ log K formulation was employed to do quantitative assessments of the relative stabilities of ternary complexes in comparison to binary species.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 4","pages":"Article 101642"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529728","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 and characterisation of zinc silicate corrosion inhibiting nano-pigment using rice husk ash-based sodium silicate","authors":"Snehal S. Balbudhe ,&nbsp;Vijay Pawade ,&nbsp;Gajanan Lakhawat ,&nbsp;Sachin Mandavgane ,&nbsp;Debishree Khan","doi":"10.1016/j.jics.2025.101639","DOIUrl":"10.1016/j.jics.2025.101639","url":null,"abstract":"<div><div>Zinc-rich coatings are widely used to protect metal substrates (like steel) from corrosion. Among various zinc-rich coatings, the most commonly used is the epoxy zinc-rich primer. This type of primer uses epoxy resins as the binder, combined with zinc powder as the pigment, with a high loading of up to 90 %. However, the zinc-rich organic coating has various disadvantages like temperature sensitivity, UV degradation, limited chemical resistance, etc. Besides, the high zinc consumption in the primer is of environmental concern as its mining and refining leads to high energy consumption, carbon emissions, water usage and contamination, health hazards and soil contamination. An increase in the usage of zinc in anticorrosion applications demands a sustainable alternative where the conservation of zinc can be achieved. Hence, the study aims to develop an environment-friendly and low-cost alternative zinc silicate pigment. In this study, environmentally sustainable zinc silicate nano pigment is synthesized through a cost-effective hydrothermal precipitation method using rice husk ash (RHA) based sodium silicate and zinc salts like acetate, nitrate, chloride and sulphate. The advantage of this zinc silicate nano pigment is that it can be directly used with organic polymers with lower loading percentages which replaces zinc dust that is loaded at higher concentrations without affecting its anticorrosion performance. Epoxy-based coatings were formulated using synthesized zinc silicate nano-pigment with 1,3,5,7 and 10 % loading and were compared with blank epoxy coating using an electrochemical impedance. The result indicates that zinc silicate nano-pigments exhibit better performance in coating applications and also have high inhibitor efficiency and a lower corrosion rate, hence it finds potential scope in anticorrosion coating applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 4","pages":"Article 101639"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511189","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 donor-acceptor characteristics and adsorption behavior of a naphthamide-based inhibitor for protective surfaces through a molecular modeling approach","authors":"Mohammed Er-rajy ,&nbsp;Rachid Salghi ,&nbsp;Menana Elhallaoui ,&nbsp;Khalil Azzaoui ,&nbsp;Maryam Chafiq ,&nbsp;Noureddine Elboughdiri ,&nbsp;Ibrahm Mahariq ([email protected]) ,&nbsp;Abdelkarim Chaouiki ,&nbsp;Jee-Hyun Kang ,&nbsp;Young Gun Ko","doi":"10.1016/j.jics.2025.101640","DOIUrl":"10.1016/j.jics.2025.101640","url":null,"abstract":"<div><div>Naphthamide derivatives have attracted significant attention due to their remarkable electronic properties and versatile applications. This study provides a comprehensive computational investigation of the adsorption behavior and interfacial mechanisms of two substituted naphthamide derivatives, (E)-3-hydroxy-N-(2-hydroxybenzylidene)-2-naphthamide (HBN) and (E)-3-hydroxy-N-(4-methoxybenzylidene)-2-naphthamide (HMN), on Fe (110) surface. Using density functional theory (DFT), density functional based tight binding (DFTB), and molecular dynamics (MD) simulations, the research reveals that functional groups significantly impact adsorption strength and stability, and naphthamide molecules interact with Fe (110) surface through a combination of physical and chemical mechanisms. The donor-acceptor characteristics and geometric structures of HBN and HMN facilitate strong coordination with iron atoms, and hydroxyl and methoxy functional groups adjacent to the benzene ring play a key role in the adsorption behavior. The quantum chemical analysis, employing DFT and DFTB-based calculations, revealed low energy gap (<em>E</em>_gap) values of 2.77 eV for HBN and 2.53 eV for HMN, indicating high reactivity. Additionally, the calculated adsorption energies of −3.41 eV for HBN and −3.20 eV for HMN further confirm the strong interaction between naphthamide derivatives and the iron surface. The interfacial mechanism and structural engineering of HBN and HMN compounds for functionalizing metal alloy surfaces were explored through non-covalent interaction and electron density distribution analyses. The results indicate that naphthamide derivatives exhibit crucial intermolecular and intramolecular interactions, contributing to the formation of a robust adsorption layer. The parallel adsorption configuration, along with strong mutual interactions, facilitates the establishment of a stable self-assembled structure, reinforcing Fe–O and Fe–C bonds. This, in turn, enhances both chemical and physical adhesion to the steel surface, thereby improving its adsorption performance. Furthermore, MD simulations in corrosive solutions showed that the molecular geometry and functional group distribution seriously affect adsorption performance and stability. These results highlight the critical role of electronic interactions and molecular structure in optimizing the adsorption of naphthamide derivatives, offering valuable insights into developing advanced materials for corrosion protection.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 4","pages":"Article 101640"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143487540","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}