Journal of the Indian Chemical Society最新文献

{"title":"Cerium (III) ion doped-Gd2-xSi2O7 phosphor material for blue-LEDs and Bio-marker for latent fingerprint detection","authors":"Sudha Narwal,&nbsp;Sonia Nain","doi":"10.1016/j.jics.2025.101846","DOIUrl":"10.1016/j.jics.2025.101846","url":null,"abstract":"<div><div>Blue light-emitting materials Gd_2-xSi₂O₇:xCe³⁺ (0.02 ≤ x ≤ 0.12) were synthesised hydrothermally followed by calcination. The selected phosphors' phase determination, morphology and luminescence properties were identified using structural and spectrophotometric investigation, respectively. The prepared samples were single-phase and the crystal structure was determined to be orthorhombic with the help of Rietveld refinement. Furthermore, the average diameter of the pores in these phosphors is determined to be 15.56 nm with the help of BET analysis. The zoomed part induced by concentration XRD patterns of the Ce³⁺ samples of Gd_2-xSi₂O₇ indicates that the diffraction pattern exhibits a consistent shift towards a lower value of 2θ as the concentration of Ce³⁺ ion rises. Blue light emission is observed in Gd_2-xSi₂O₇:xCe³⁺ samples when excited at 370 nm by Near-UV radiation. The energy transfer among the activator ions in the Gd_2-xSi₂O₇ matrix is consistent with a quadrupolar-quadrupolar interaction. Two possible cationic locations for the Ce³⁺ ions in the host lattice can be explained with the help of biexponential fitting behaviour. The produced samples have potential applications in designing phosphor-converted blue light, LED-B1 (Color purity = 94.73 %), LED-V1 and LED-RGB1(Color purity = 94.72 %). The blue-emitting phosphors were also utilised to identify latent fingerprints on smooth surfaces. The level 1,2 and 3 fingermarks could be easily seen under UV light and exhibited excellent contrast with the background.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101846"},"PeriodicalIF":3.2,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330574","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":"SC-XRD investigation, DFT/TD-DFT, XRD/HSA-interaction, imine↔enol tautomerization and catecholase potential of new Zwitterionic pyran-2-one Schiff base ligand","authors":"T. Louaileche ,&nbsp;S. Tabti ,&nbsp;A. Djedouani ,&nbsp;C. Maouche ,&nbsp;M.K. Al-Sadoon ,&nbsp;D. Hanachi ,&nbsp;H. Stoeckli-Evans ,&nbsp;J.P. Djukic ,&nbsp;C. Bailly ,&nbsp;D. Aref ,&nbsp;A. Zarrouk ,&nbsp;I. Warad","doi":"10.1016/j.jics.2025.101842","DOIUrl":"10.1016/j.jics.2025.101842","url":null,"abstract":"<div><div>A novel chelate pyran-2-one derivative zwitterion Schiff base (ZSB) was synthesized with a significant yield. The ZSB ligand was synthesized by a combination in ethanol of 3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-one and 5-amino-2-methoxyphenol at reflux. A comprehensive analysis of the ZSB ligand was performed using a range of physicochemical techniques, including (¹H &amp; ¹³C)-NMR, UV–vis, FT-IR and SC-XRD. The zwitterionic isomer in the solid-state was proved via SC-XRD analysis, which demonstrated the existence of H-bond intramolecular [O⁻ … H–N⁺] interactions units together with <em>E</em>-conformation as kinetic favored isomer structure. Moreover, the electrostatic and interaction behavior in the desired ZSB ligand were further clarified by utilizing Hirschfield surface analysis (HSA) and completing the HOMO/LUMO/DOS studies. In addition, DFT and TD-DFT calculations were utilized to optimize the ZSB and get insights into its practical UV–vis behavior and optical properties. The imine↔enol tautomerization process was assessed via SC-XRD/¹H NMR and estimated via DFT calculation. The work aimed to replicate the function of catecholase oxidation catalysis of 1,2-diol-benzene by examining its efficiency as an in situ ZSB/Cu(II) catalyst complex.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101842"},"PeriodicalIF":3.2,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144308112","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":"Ibuprofen-based heterocyclic compound: Synthesis, crystal structure, supramolecular inspection by Hirshfeld surface analysis and concise computational study","authors":"Youness El Bakri ,&nbsp;Shaaban K. Mohamed ,&nbsp;Atazaz Ahsin ,&nbsp;Mustafa R. Abayati ,&nbsp;Sahar M.I. Elgarhy ,&nbsp;Hatem A. Abuelizz ,&nbsp;Rashad Al-Salahi ,&nbsp;Muhammad Ashfaq","doi":"10.1016/j.jics.2025.101843","DOIUrl":"10.1016/j.jics.2025.101843","url":null,"abstract":"<div><div>The chemical reaction of 2-(4-isobutylphenyl) propanehydrazide with 4-tolualdehyde with a catalytic amount of glacial acetic acid resulted in synthesis of the Ibuprofen-based hydrazone namely, <em>N</em>'-[(<em>E</em>)-(4-methylphenyl)methylidene]-2-[4-(2-methylpropyl)phenyl]propanehydrazide (<strong>MMPH</strong>). The synthesized compound was characterized by FT-IR, ¹HNMR, ¹³CNMR and single crystal XRD technique. Single crystal XRD showed that the supramolecular assembly was stabilized by N-H <span><math><mrow><mo>⋯</mo></mrow></math></span> O, C-O<span><math><mrow><mo>⋯</mo></mrow></math></span> π and C-H <span><math><mrow><mo>⋯</mo></mrow></math></span> π interactions. Hirshfeld surface analysis revealed that H <span><math><mrow><mo>⋯</mo></mrow></math></span> H and H<span><math><mrow><mo>⋯</mo></mrow></math></span> C interactions were recognized as major elemental contacts with significant contributions to strengthening the crystal structure. The electronic properties and chemical reactivity of the investigated complex were computationally modeled using density functional theory at the M06–2X/def2-TZVP level. Both the DFT-calculated parameters and Hirshfeld surface analysis show excellent correlation with experimental findings. The computed global reactivity parameters and molecular electrostatic potential analysis reveal the reactivity of electron-rich sites near the carbonyl group and nitrogen atoms. The performed quantum theory of atoms in molecules (QTAIM) analysis and NBO charge study further unfold the nature of bonding and donor-acceptor interactions in molecular structure. The orbital interactions (n→π) between nitrogen atoms (N11 and N12) and O10 with carbon atoms are the most notable, providing substantial stabilization energy. Furthermore, we have analyzed the compound's reactivity by evaluating its response to an external electric field through hyperpolarizability calculations. These experimental and theoretical results establish a detailed correlation between structure and properties, guiding the development of future hydrazone-based functional materials.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101843"},"PeriodicalIF":3.2,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288822","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":"Elevating electrochemical performance of Al2S3/rGO nanocomposite for supercapacitor devices","authors":"Sibtain Abbas ,&nbsp;Abhinav Kumar ,&nbsp;F.F. Alharbi ,&nbsp;Jayanti Makasana ,&nbsp;Rekha M M ,&nbsp;G. Senthil Kumar ,&nbsp;Nidhal Drissi ,&nbsp;Mohammed A. Al-Anber ,&nbsp;Sankar Narayan Das ,&nbsp;Rahul Raj Chaudhary","doi":"10.1016/j.jics.2025.101834","DOIUrl":"10.1016/j.jics.2025.101834","url":null,"abstract":"<div><div>Energy storage devices are the need of current era, and super-capacitor is one of well-known modern energy storage devices. Here, Al₂S₃/rGO nanocomposite electrode of SCs was synthesised by hydrothermal method and investigated physically and electrochemically. The successful manufacturing of this nanohybrid electrode was validated via various techniques. XRD confirmed about the structure, SEM show the excellent morphology while FTIR confirmed that all the essential functional groups are present in fabricated nanohybrid electrode. while BET spectra showed a high surface area. Al₂S₃/rGO nanohybrid material was analysed in basic media 3.0 M KOH via 3-electrode system to investigate electrochemical studies. The result tells that the fabricated Al₂S₃/rGO nanohybrid electrode has great storage potential. The GCD test tells that this nanohybrid has a Cs, 1210.39 F/g, and power density (P_d) of 284.35 W kg⁻¹ which is significantly better than pristine Al₂S₃ and rGO. Moreover, EIS test confirmed a very minute solution resistance and Chrono test tells that generated nanohybrid is stable for many hours. Hence, these result shows that Al₂S₃/rGO nanocomposite electrode is best hybrid electrode for SC and this nanohybrid can be use for many energy conversion and storage devices.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101834"},"PeriodicalIF":3.2,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144500981","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":"Growth aspects and microscopic analyses of Pd-catalyzed InAs nanowires on the B-face of InAs (111) substrate by solid source molecular beam epitaxial method","authors":"R. Perumal","doi":"10.1016/j.jics.2025.101835","DOIUrl":"10.1016/j.jics.2025.101835","url":null,"abstract":"<div><div>InAs nanowires were grown on InAs (111) substrates using Pd as a catalyst. The growth was done using solid source molecular beam epitaxy. Zinc-blende InAs nanowires with zero defects have been successfully grown along the &lt;110&gt; directions. This study explores the structural features of synthesized nanowires using microscopic methods. <strong>The study used various deposition parameters, including catalyst particle density, growth temperature, and the V/III precursor ratio, to examine how these factors affect the growth of nanowires.</strong> All the parameters for the growth of nanostructure significantly influence on the grown nanowires. It is found to be 15 Å thick palladium film provides the favourable catalyst particle size. Temperature-dependent growth studies exhibited the reasonable density of nanowires with orientation along &lt;110&gt; plane for nanowires obtained at 375 °C. <strong>The varying amounts of input precursors show that both fluxes significantly influence the growth rate and density of the collected nanowires. Less tapered nanowires are produced under low supersaturation conditions, while a high In-flux promotes axial growth, leading to increased tapering of the nanowires.</strong> The morphology of the harvested nanowires was examined using a Scanning Electron Microscope (SEM). <strong>Additionally, Transmission Electron Microscope (TEM) analysis verified that the grown nanowires have a zinc blende structure, and no catalyst signature was detected.</strong> It was also observed that the tips of these nanowires showed a nearly even distribution, containing about a 50:50 ratio of palladium and indium in their chemical makeup. <strong>The high-angle annular dark field image and the intensity profile indicate that the Zinc-blende nanowires possess outstanding defect-free characteristics, which makes them highly appropriate for spintronics applications.</strong></div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101835"},"PeriodicalIF":3.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144280219","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":"Improvement in electrochemical performance of NiZrO3/rGO composite for energy-related applications","authors":"Taghrid S. Alomar ,&nbsp;Najla AlMasoud ,&nbsp;Muhammad Abdullah ,&nbsp;Tehreem Zahra ,&nbsp;Amal A. Al-wallan ,&nbsp;Hafiz Muhammad Tahir Farid ,&nbsp;Zeinhom M. El-Bahy","doi":"10.1016/j.jics.2025.101837","DOIUrl":"10.1016/j.jics.2025.101837","url":null,"abstract":"<div><div>The advancement of effective electrocatalysts is crucial for the environmental friendly generation of oxygen by electrochemical water splitting. Current research focuses on manufacture of energy storage and conversion devices utilizing various mixed metal oxides with conductive two-dimensional surfaces. The renewable energy and sustainable energy sectors are affordable electrocatalysts with improved stability and electrocatalytic activity. This study investigates the synthesis of a novel NiZrO₃/rGO composite to create effective electrodes energy storage and conversion devices. The use of non-noble metal catalysts instead of noble metal catalysts is becoming more widespread due to their positive qualities such as environmental sustainability, cost-effectiveness and electrocatalytic performance. The capacitance of NiZrO₃/rGO composite was 2215 F/g at 1 A/g demonstrating stability after 10,000^th cycles over 50 h. The synthesized NiZrO₃/rGO composite exhibited Tafel slope of 41 mV/dec and overpotentials (η) of 256 mV calculated from CV analysis. The incorporation of graphene oxide into NiZrO₃ enhances the interfacial area and accelerates charge transport, leading to improved electrochemical performance. The material's exceptional stability indicated its viability for energy-storing and conversion devices.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101837"},"PeriodicalIF":3.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144469794","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":"Bioinspired xanthan gum hydrogel patch embedded with green synthesized CuO nanoparticles: A novel approach for antimicrobial, anticancer and in-vivo wound healing studies","authors":"D. Aashiba ,&nbsp;A. Jepa Malar","doi":"10.1016/j.jics.2025.101824","DOIUrl":"10.1016/j.jics.2025.101824","url":null,"abstract":"<div><div>Injuries or wounds break down the skin's natural barrier leading to tissue damage. Wound healing is a complex process that focuses on repairing injured tissues. So the current study probes, the green synthesized CuONPs from Breynia androgyna leaf extract unveiling its highest efficiency for antimicrobial and anticancer study against HeLa human cancer cell lines. The CuONPs were incorporated into Xanthan gum (XG), a naturally derived Polysaccharide macromolecule that offers gelling properties, biocompatibility, biodegradability, and excellent water-retention properties, to enhance their wound-healing efficiency in wound model of rat. UV–Vis spectroscopy for NPs and hydrogel shows the peak at 224 nm and 301 nm confirming the formation of CuONPs. FTIR analysis unveiled the presence of functional groups. TEM images show an average crystallite size of 37.20 ± 6.24. The XRD of NPs loaded hydrogel shows its crystallite size of 37.2 nm. SEM and EDAX confirm their surface morphology and elemental composition of hydrogel and nanoparticles. AFM images unveiled the surface roughness of hydrogel at 91.70 nm. In-vivo wound healing study, hydrogel treated wound group exhibited faster and enhanced wound healing when compared to other components-treated wound groups. These findings underscore the potential of xanthan gum-based hydrogels as effective biological macromolecule matrices for advanced wound care and biomedical applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101824"},"PeriodicalIF":3.2,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144280220","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, optical, morphological and electrochemical properties of dual-shaped SrTiO3 nanostructures with enhanced photocatalytic and supercapacitor performances","authors":"L. Sathya Priya ,&nbsp;A. Clara Dhanemozhi ,&nbsp;Jeyanthinath Mayandi ,&nbsp;Baby Sri Pratha Govindaraj ,&nbsp;Allwin Rajesh Somu","doi":"10.1016/j.jics.2025.101819","DOIUrl":"10.1016/j.jics.2025.101819","url":null,"abstract":"<div><div>The changes in the intermediate products during the photocatalytic degradation of pollutants are particularly important for understanding the degradation mechanism. Herein, we plan a synthesis and characterization of SrTiO₃ NPs by performing the hydrothermal method to create high-purity nanomaterials with controlled shapes at low temperature. The structural phase, functional group, optical, morphology, elemental composition and electrochemical properties of SrTiO₃ NPs were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), ultraviolet–visible spectroscopy (UV–Vis), photoluminescence spectroscopy (PL), Field emission scanning electron microscopy (FESEM), energy-dispersive X-ray spectroscopy (EDS or EDAX), cyclic voltammetry (CV), galvanostatic charge-discharge (GCD) and electrochemical impedance spectroscopy (EIS). Based on the XRD characterization, the SrTiO₃ NPs have a perovskite nanocrystalline structure with an average particle size of 49.2 nm. FT-IR analysis of the SrTiO₃ material showed the metal-oxygen bond (Ti–O) stretching vibrations at 613 cm⁻¹, respectively. UV–visible spectroscopy of the studied material indicated the <em>λ</em>_<em>max</em> peak at 315 nm, beside with the band gap (<em>E</em>_<em>g</em>) value of 3.18 eV. Electronic band structures of SrTiO₃ NPs have been carried out by performing DFT computations with the hybrid PBE efficient approach. SEM images show the NPs were of cubic perovskite structure with an average crystalline diameter ranging between 50 and 120 nm for the resultant product. The elemental composition mapping of the synthesized material containing Sr, Ti and O elements is confirmed by EDS analysis. The electrochemical process happening in the SrTiO₃ sample had been verified by the CV curves, which displayed redox maxima. The formed material's capacitive reactivity and usefulness as electrodes in energy-storing technologies have been shown by GCD scans. The degradation results revealed that SrTiO₃ NPs exhibited high photocatalytic activity, degrading 85 % of the Congo red dye as a solution in 120 min at 582 nm when subjected to sunlight. This combined computational and experimental study reveals that SrTiO₃ NPs show superior photocatalytic activity, making them vastly effective for environmental remediation and energy technologies, particularly in degrading organic pollutants in wastewater treatment and enabling enable energy conversion.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101819"},"PeriodicalIF":3.2,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144254204","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":"Tuning electrochemical performance of polyaniline-based supercapacitors by inclusion of protonic acid and electrolyte concentration","authors":"Amisha,&nbsp;Aman Deep Acharya,&nbsp;Yugesh Singh Thakur","doi":"10.1016/j.jics.2025.101836","DOIUrl":"10.1016/j.jics.2025.101836","url":null,"abstract":"<div><div>This study investigates the role of inclusion of protonic acid (HCl, H₂SO₄) and optimized electrolyte concentration of KOH and NaOH to enhance the efficiency of the PANI as a supercapacitor electrode. Electrochemical testing of PANI doped with HCl and H₂SO₄ reveals a clear performance distinction in different electrolyte concentrations. PANI doped with 1 M HCl (PH1) exhibits an outperforming specific capacitance of 167.75 Fg^-1 in 1 M KOH electrolyte than 1 M H₂SO₄ doped PANI (PS) with specific capacitance of 155.75 Fg^-1 under same condition. Furthermore, the significant enhancement in specific capacitance of the order of 256 Fg^-1 at 1 Ag^-1 (current density) is shown by PH1 with 6 M concentration of KOH. X-ray diffraction (XRD) analysis confirms semi-crystalline nature of PANI, with a shift toward a higher angle upon doping indicating the enhanced charge storage capacity and improved stability. The enhancement in electrochemical properties is further supported by FESEM analysis where polyaniline nanoparticles doped with 2 M HCl (PH2) shows agglomeration, while doping with 1 M H₂SO₄ and HCl exhibits a well-aligned nanofiber morphology. The current findings of present work highlight that, how important the role of optimization is for selecting suitable concentration of dopants as well as electrolytes to develop high-performance PANI-based electrodes for advancing high-performance supercapacitors.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101836"},"PeriodicalIF":3.2,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144280221","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":"New insights into the competitive copper-catalyzed reactions of 1-benzylidene-2-phenylhydrazines with CCL4","authors":"Ulviyya Askerova ,&nbsp;Alakbar Huseynzada ,&nbsp;Abel Maharramov ,&nbsp;Namiq Shikhaliyev ,&nbsp;Gulnar Atakishiyeva ,&nbsp;Afsun Sujayev","doi":"10.1016/j.jics.2025.101827","DOIUrl":"10.1016/j.jics.2025.101827","url":null,"abstract":"<div><div>In our previously published articles, we presented for the first time the results of quantum mechanical calculations of the rеaction profile for a new rеaction involving N-substituted hydrazonеs with CCl₄ in the presence of a catalytic complex based on CuCl and TMEDA, leading to the formation of halogenatеd vinyldiazеnyl systеms containing geminal chlorinе atoms at the terminal vinyl position. The DFT calculations of the elеctronic structure of the molеcules demonstrated that the introduction of electron-donating and electron-withdrawing substituents into the aromatic fragmеnts of the molеcules significantly affеcts their properties by altering elеctronic parameters and reactivity dеscriptors. Based on these findings and expеrimental data, it was of interest to perform calculations and analyze the energеtic profile of the reactions under conditions of qualitative changes in the substrate composition. The study showed that in the case of hydrazones with complеmentary elеctron density shifts (i.e., donor substituents in the aldеhyde moiety and acceptor substituents in the hydrazine moiety of the molecule), in addition to the еxpected formation of dichlorinated vinyldiazеnes (dichlorodiazadienes), nеw competitive reactions occur. The products of these reactions are pseudo-dimers (bis-hydrazone derivatives), formed by the coupling of two molеcules of the initial hydrazonе. Energеtic calculations were carried out for both reactions, viz the formation of dichlorovinyldiazenes and bis-hydrazone derivatives. Based on these studies, the mechanisms for the formation of bis-hydrazone derivatives were proposed for the first time.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101827"},"PeriodicalIF":3.2,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261982","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}