Journal of the Indian Chemical Society最新文献

{"title":"Multifunctional Cu–TiO2 porous nano-structures via post-synthesis LASER treatment for boosting energy storage and photocatalytic applications","authors":"Muhammad Irfan,&nbsp;Azhar Ali Haidry","doi":"10.1016/j.jics.2025.101683","DOIUrl":"10.1016/j.jics.2025.101683","url":null,"abstract":"<div><div>In this work, copper-doped titanium dioxide (Cu–TiO₂) porous nanostructures (CTPNs) are synthesized by a single-step Sol-gel technique followed by a post-synthesis LASER treatment and investigated their photocatalytic as well as electrochemical properties. The CTPNs exhibit a pure anatase phase, confirmed by X-ray diffraction (XRD), and their crystallite size has been drastically reduced from 38.43 to 16.38 nm. SEM analysis shows that pure TiO₂ has irregular grains with interconnected pores, while the 0.5 % CTPNs sample features a highly porous, finely rough surface with bright spots, indicating Cu incorporation in the TiO₂ matrix. The elemental composition of the synthesized CTPNs was confirmed through EDX spectroscopy. Furthermore, UV spectroscopy analysis indicated that with increasing Cu concentration in the TiO₂, the optical band gap shrinks from 3.24 to 2.62 eV. The photocatalytic activity measurements showed that the addition of CTPNs increased methylene blue (MB) photodegradation by 35.7 % compared to 9.6 % for pure TiO₂ as exposed to direct sunshine. Additionally, the electrochemical performance of the CTPNs-based electrodes for supercapacitors was validated through cyclic voltammetry. The 0.5 % CTPNs electrode demonstrated an enhanced specific capacitance of 279 F g⁻¹, in contrast to the 17 F g⁻¹ observed for pure TiO₂. Furthermore, the 0.5 % CTPNs exhibited an impressive energy density of 24.67 W h Kg⁻¹ at an operating voltage of 0–0.8 V for 1 M KOH. The exceptional performance of the CTPNs electrode has been justified by the incorporation of strong electrical conductivity of Cu, in the TiO₂ lattice.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101683"},"PeriodicalIF":3.2,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783055","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":"Structural, morphological, optical, and magnetic properties of rare earth Bi3+ doped Ni–Co ferrites via the citate-gel auto combustion method and applications","authors":"Sri Karuna ,&nbsp;N.V. Krishna Prasad ,&nbsp;N. Hari Kumar ,&nbsp;Khalid Mujasam Batoo ,&nbsp;Ahmed Ahmed Ibrahim ,&nbsp;K. Chandrababu Naidu ,&nbsp;J. Bhemarajam ,&nbsp;M. Prasad","doi":"10.1016/j.jics.2025.101680","DOIUrl":"10.1016/j.jics.2025.101680","url":null,"abstract":"<div><div>Sol-gel combustion was used to create a series of bismuth-doped nickel cobalt nanoferrites with the chemical composition Ni_0.8Co_0.2Fe_2-xBi_xO₄ (x = 0.00, 0.02, 0.04, and 0.06) (NCFB), which were then calcined at 500 °C. The single phase fcc crystal was verified by the X-ray diffraction (XRD) examination. From the samples to investigated Fourier Transform Infrared (FT-IR) spectra, Transmission Electron Microscopy (HR-TEM), Scanning Electron Microscopy (FE-SEM), and X-ray diffraction (XRD) in the structural and morphological investigations. The vibration sample magnetometer was used to determine the magnetic characteristics (VSM). Using the Debye-Scherrer equation, the crystallite sizes of each mixture were determined to be between 72 and 95 nm. It was discovered that as Bi³⁺ ion doping rose, correspondingly increased the lattice parameters. The SEM was used to examine the surface morphology, and TEM was used to establish the particle size. Two prominent absorption peaks were found in the frequency range of 500–4000 cm⁻¹ in the FT-IR investigations. The lower frequency band is located at 592 cm⁻¹, whereas the higher frequency band is located at 3741 cm⁻¹. It is evident that when the quantity of Bi³⁺ ions increased, the significant absorption bands seen in Figure 4 were somewhat moved towards the higher frequency side. Hysteresis is observed in VSM analysis when the synthesised samples are heated to 300 K. The findings showed that all Ni–Co nanoferrites doped with Bi³⁺ at 300 K had ferromagnetic character. For x = 0.000 (58.54 emu/g), 0.02 (58.96 emu/g), 0.04 (60.44 emu/g), and 0.06 (61.06 emu/g), saturated magnetisation was detected at 300 K. At 300K, the range of Hc values is 262.41 Oe to 350.52 Oe. The Remnant magnetisation value varied between 9.53 and 14.52 at 300 K.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 6","pages":"Article 101680"},"PeriodicalIF":3.2,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143839381","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":"Charge transport and optoelectronic properties in polycyclic Hetero[8]circulenes: A computational study","authors":"Pankaj Verma,&nbsp;Prabhakar Chetti","doi":"10.1016/j.jics.2025.101681","DOIUrl":"10.1016/j.jics.2025.101681","url":null,"abstract":"<div><div>Heterocirculenes have emerged as promising candidates for novel materials due to their unique molecular structures and intriguing electronic properties. This work's main objective is to assess hetero[8]circulenes' charge transport and optoelectronic characteristics. The comprehensive analyses of all the hetero[8]circulenes are executed by using Density functional theory (DFT) and Time-Dependent Density functional theory (TD-DFT). Molecular Orbitals Pictures (MOPs) i.e. Lowest unoccupied molecular orbital (LUMO) and Highest occupied molecular orbital (HOMO), Electron affinities (EA), Hole Extraction Potential (HEP), Ionization potential (IP), Electron Extraction Potential (EEP), NICS (0), Density of states (DOS), Molecular Electrostatic Potential maps (MEP), and Reorganization energies (Z), of all the studied molecules were examined. The hole and electron transfer integrals, and rate constant for all the molecule are also investigated. The Thiophene and Selenophene containing heterocirculenes show the best charge transport properties, and also, HS3 shows the lowest Z_H of 36 meV. The difference between hole and electron Z is less than 50 meV, so these are also appropriate as ambipolar materials. The findings of the study indicate the potential utility of Heterocirculenes as organic materials for optoelectronic applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101681"},"PeriodicalIF":3.2,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737774","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":"Structure, Reactivity, and Bioactivity of Novel Schiff base-Imidazoleacetic Acid Metal Complexes of Fe(III) and Co(II): In Vitro Antimicrobial, Anti-inflammatory Activity, and Molecular Docking Studies","authors":"Amro Ahmed Taha ,&nbsp;Mai M. Khalaf ,&nbsp;Mohamed Gouda ,&nbsp;Hany M. Abd El-Lateef ,&nbsp;Aly Abdou","doi":"10.1016/j.jics.2025.101684","DOIUrl":"10.1016/j.jics.2025.101684","url":null,"abstract":"<div><div>This study aims to develop and evaluate novel Fe(III) and Co(II) metal complexes derived from imidazoleacetic acid (IA) and a Schiff base (SB) ligand, targeting enhanced antimicrobial and anti-inflammatory activities. The novelty of this work lies in the strategic metal coordination, which modulates the electronic properties and biological efficacy of the ligands. Comprehensive characterization techniques, including elemental analysis, IR spectroscopy, magnetic moment measurements, electronic spectra, mass spectrometry, thermal analysis, and DFT calculations, confirmed the successful formation of the complexes with a 1:1:1 (M:IA:SB) stoichiometry. Structural analysis revealed that FeIASB adopts an octahedral geometry with one coordinated water molecule, whereas CoIASB exhibits an octahedral geometry with two coordinated water molecules. DFT calculations provided key insights into the electronic modifications induced by metal coordination, highlighting a significant reduction in the energy gap and increased molecular softness, both of which enhance the reactivity and predicted biological activity of the complexes. Biological evaluations demonstrated that FeIASB and CoIASB exhibited remarkable antimicrobial activity against both Gram-positive and Gram-negative bacteria, outperforming the free ligands and showing comparable efficacy to the standard antibiotic Amoxicillin. Similarly, antifungal assessments against <em>Candida albicans</em> and <em>Aspergillus niger</em> confirmed superior activity compared to the uncoordinated ligands. The minimum inhibitory concentration (MIC) values further validated the enhanced potency of the metal complexes. Additionally, the complexes displayed significant anti-inflammatory activity, with FeIASB exhibiting the highest potency, as indicated by its IC₅₀ value closely approaching that of the standard drug. Molecular docking studies against DNA gyrase B revealed that FeIASB possessed the strongest binding affinity, forming multiple hydrogen bonds with key amino acid residues, underscoring its potential as an antibacterial agent. In conclusion, the synthesized FeIASB and CoIASB metal complexes not only offer promising antimicrobial and antifungal properties but also demonstrate substantial anti-inflammatory potential. The electronic modifications induced by metal coordination significantly enhance biological activity, positioning these complexes as promising candidates for future therapeutic applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101684"},"PeriodicalIF":3.2,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704487","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 theoretical study of molecular reactivity in medicinal chemistry: Antioxidant properties of isoflavonoid Lupinalbin B in its active forms","authors":"Ikhlas Khettache ,&nbsp;Abdelatif Messaoudi ,&nbsp;Serge Antonczak","doi":"10.1016/j.jics.2025.101678","DOIUrl":"10.1016/j.jics.2025.101678","url":null,"abstract":"<div><div>This study tackles some aspects of the isoflavonoid compounds with relevant antioxidative, antiosteoporotic, anticarcinogenic, and estrogenic properties. A theoretical study with the usage of the DFT/B3LYP has been carried for one of these species such as Lupinalbin B. This has highlighted structural and electronic features based in particular on the frontier MOs, molecular electrostatic potential and global reactivity descriptors. The <em>in-silico</em> predictions of the physicochemical properties and lipophilicity suggest that the molecule may act as a potential drug consistently with some requirement of the Lipinski's rule of five. In particular, the compound shows a moderate water solubility. Pharmacokinetic properties, drug-likeness, and medicinal chemistry friendliness indicate potential medicinal aspects. The toxicity test results demonstrate inactivity of Lupinalbin B molecule towards a large number of targets. The study focuses, also, on Lupinalbin B's active forms. The latter are useful for discussing the antioxidant mechanisms such as those of the known HAT, SET-PT, and SPLET models.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101678"},"PeriodicalIF":3.2,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724668","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":"Evaluation of the efficiency of reactive extraction of malic acid using TPA or TOPO in imidazolium-based ionic liquid or conventional solvents","authors":"Hilal Mete Günaydin ,&nbsp;Melisa Lalikoglu ,&nbsp;Yavuz Selim Aşçı","doi":"10.1016/j.jics.2025.101682","DOIUrl":"10.1016/j.jics.2025.101682","url":null,"abstract":"<div><div>Malic acid (H₂mA), which is one of the dicarboxylic acids, plays a vital role in the food industry. In this extraction study, the separation of malic acid from its aqueous medium using an effective solvent-extractant mixture was investigated. This article aims to emphasize the efficacy of ionic liquids (IL), which are green solvents especially 1-butyl-3-methylimidazolium hexafluorophosphate (BMIM-PF₆) against conventional solvents. Some of these solvents are methyl isobutyl ketone (MIBK), toluene, cyclohexyl acetate (CHA), 1-decanol, dimethyl phthalate (DMP). Tri-n-propylamine (TPA) and tri-n-octylphosphine oxide (TOPO) were used as extractants in the experiments. The distribution coefficient (D), extraction efficiency (E%), and loading factor (Z) were calculated. In the physical extraction experiments, the extraction efficiency was observed to be in the range of 43.30–47.67 %. The reactive extraction results showed that high extraction efficiency was obtained with organic phases prepared with TPA and diluent. The extraction efficiency reached around 99 % at a TPA concentration of 1.78 mol.L⁻¹ in MIBK. Although the results with conventional solvents and BMIM-PF₆ are close to each other, it can be stated that the high regeneration capacity and low volatility of ionic liquids may be the reason for preference compared to conventional solvents.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101682"},"PeriodicalIF":3.2,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143696753","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":"Investigating the electrochemical properties of g-C3N4/NiO nanocomposites for energy storage applications","authors":"S. Praveen ,&nbsp;M. Sindhuja ,&nbsp;K. Sankaranarayanan","doi":"10.1016/j.jics.2025.101676","DOIUrl":"10.1016/j.jics.2025.101676","url":null,"abstract":"<div><div>In this study, g-C₃N₄/NiO and pure g-C₃N₄ electrodes were prepared employing one pot hydrothermal technique and thermal decomposition method for supercapacitor applications. The physiochemical properties of the prepared electrodes were examined using various analytical techniques such as XRD, SEM and FTIR. Electrochemical studies were conducted on g-C₃N₄ electrodes and g-C₃N₄/NiO electrodes in 1 M KOH through CV, GCD, and EIS. The specific capacitance of the g-C₃N₄/NiO electrode material is 207.8 F/g, significantly higher than that of bare g-C₃N₄ electrodes (18 F/g). Additionally, g-C₃N₄/NiO nanocomposite electrodes have good cycling stability, retaining 71 % capacitance and 88 % coulombic efficiency after 1000 cycles. Incorporating metal oxide nanoparticles into the g-C₃N₄ matrix enhances the electrochemical performance of the nanocomposite material.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101676"},"PeriodicalIF":3.2,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143684227","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 spectroscopic investigation of 6-amino-5-(2-hydroxy-5-substituephenylazoyl)uracil dyes","authors":"Fatih Eyduran,&nbsp;Yeşim Yanar Atal","doi":"10.1016/j.jics.2025.101677","DOIUrl":"10.1016/j.jics.2025.101677","url":null,"abstract":"<div><div>In this study, novel 6-aminouracil azo dyes (BM1-BM4) were synthesized preparing by 6-aminouracil with some diazotized amino phenols according to the diazo-coupling method. The chemical structures of BM1-BM4 were characterized using FTIR, Micro Element analysis and ¹H,¹³C NMR spectroscopic techniques. The results show that the chemical structures of BM1-BM4 among the possible tautomers in DMSO are compatible with the hydrazone structure. The effects of acid, base and solvent change on the absorption spectra of the dyes were examined. BM1-BM3 were shown exist in a single tautomeric form in methanol and in acidic media, in more than one tautomeric form in basic media probably shown ionization.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101677"},"PeriodicalIF":3.2,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143684226","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, characterization, DFT, HOMO-LUMO, MEP analysis, and in-silico docking studies of piperidine derivatives","authors":"Vajiha Banu H ,&nbsp;R. Arulnangai ,&nbsp;Banu Karthi G ,&nbsp;Asia Thabassoom H ,&nbsp;K. Thirugnanasambandham ,&nbsp;R. Ganesamoorthy","doi":"10.1016/j.jics.2025.101679","DOIUrl":"10.1016/j.jics.2025.101679","url":null,"abstract":"<div><div>An eco-friendly and efficient approach for synthesizing N-(4-chlorophenyl)-2,6-bis(4-hydroxyphenyl)-4-oxopiperidine-3-carboxamide involves the condensation of 4-chloroacetoacetanilide with 4-hydroxybenzaldehyde, utilizing ammonium formate as a catalyst. This method not only improves reaction efficiency but also reduces environmental impact by employing a safer catalyst. The structure of the resulting compound was extensively characterized through various spectral techniques. Fourier Transform Infrared (IR) spectroscopy identified key functional groups via distinct absorption bands, while both ¹H and ¹³C NMR spectroscopy provided comprehensive details about the hydrogen and carbon environments, confirming the molecular structure and positions of substituents. Elemental analysis further ensured the compound's purity and composition. Density functional theory (DFT) simulations were performed to study its electronic characteristics and reactivity. DFT calculations provide information about molecular shape, electronic distribution, and stability. Additionally, molecular docking studies assessed the compound's potential interactions with biological targets, highlighting its binding affinity and possible therapeutic uses.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101679"},"PeriodicalIF":3.2,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737767","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":"Phase behavior prediction model and enthalpy analysis of carbon dioxide/propane gas hydrate formation in salts water","authors":"Iqbal Ahmed Moujdin ,&nbsp;Jai Krishna Sahith Sayani PhD ,&nbsp;Muhammad Saad Khan ,&nbsp;Hani A. Abulkhair PhD ,&nbsp;Fahad Althaaly ,&nbsp;Husam Saber Totah ,&nbsp;Omar Bamaga ,&nbsp;Bhajan Lal","doi":"10.1016/j.jics.2025.101672","DOIUrl":"10.1016/j.jics.2025.101672","url":null,"abstract":"<div><div>Gas hydrate-based desalination (GHBD) has emerged as an innovative solution for addressing global water scarcity by utilizing hydrate formation to separate water from saline solutions. This study presents a comprehensive thermodynamic model for predicting hydrate equilibrium conditions in saline systems, particularly under high salinity and mixed gas compositions. The model incorporates salt-specific corrections to account for reduced water activity and salting-out effects, which are critical in systems containing NaCl, KCl, and CaCl₂ at concentrations up to 5 wt%. It is validated against experimental data, focusing on gas mixtures with propane (C₃H₈) proportions ranging from 5 to 15 mol%. Comparative analysis reveals that the proposed model outperforms conventional equations of state, such as Peng-Robinson (PR) and Soave-Redlich-Kwong (SRK), achieving a mean absolute deviation below 8 % even in challenging scenarios. The findings highlight the significant influence of salt type and concentration on hydrate stability, with NaCl exhibiting the strongest inhibitory effect. The developed model offers enhanced accuracy and reliability for designing GHBD systems in diverse environmental and operational conditions, paving the way for its integration into sustainable water desalination technologies.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101672"},"PeriodicalIF":3.2,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738393","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}