Journal of the Iranian Chemical Society最新文献

{"title":"Silver nanoparticles protected by phosphine and sulfur donor ligands: synthesis, characterization, and investigation of dye degradation capacity","authors":"Farzane Osanlou,&nbsp;Abdollah Neshat,&nbsp;Mohammad Gholinejad,&nbsp;Shahram Seidi","doi":"10.1007/s13738-026-03656-y","DOIUrl":"10.1007/s13738-026-03656-y","url":null,"abstract":"<div><p>In this study, a procedure for the synthesis of silver nanoparticles (Ag-NPs) using molecular silver(I) complexes as precursors was investigated. A simple method involving the reduction of molecular silver-phosphine complexes produced silver nanoparticles approximately 50 nm in size. The nanoparticle samples were characterized using a combination of electron microscopy, X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS) analysis techniques. These nanoparticles were employed as catalysts to degrade common dyes, and the initial results revealed excellent efficacy of the silver nanoparticles in the dye degradation process.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 11","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149189396","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":"Predicting hydroxyl radical rate constants in water using a random forest model on a large dataset","authors":"Yali Xu,&nbsp;Yu Chen,&nbsp;Zhuo Wang,&nbsp;Saijin Huang,&nbsp;Xianwei Huang","doi":"10.1007/s13738-026-03659-9","DOIUrl":"10.1007/s13738-026-03659-9","url":null,"abstract":"<div><p>This study developed a high-accuracy random forest classification model to predict hydroxyl radical (·OH) reaction rate constants (log k_OH) for a large-scale dataset of 1,159 organic compounds (the largest to date) in aqueous solution, achieving 87.4% test set accuracy and 97.5% overall accuracy. Beyond its predictive power, the model provides deep mechanistic insights into ·OH reactivity through 29 Dragon molecular descriptors. Analysis identified that electron-rich structural features, such as sulfur atoms (nS) and terminal sp² carbons (nR = Cp), enhance reactivity by facilitating radical addition and H-atom abstraction. Conversely, electron-withdrawing groups like halogens (nCL) and sulfonic acids (nSO2OH) suppress reactivity by reducing electron density at reaction sites. Steric accessibility (SpMin2_Bh(m)) and conjugated systems (JGI4) lower activation barriers by stabilizing transition states, while charge separation (JGI1) and electronegative atoms (O% and B01[O-O]) inhibit reactions. Unique halogen effects are observed: C-Br bonds (B02[C-Br]) sterically block ·OH access, whereas Cl-I bonds (B02[Cl-I]) unexpectedly enhance reactivity.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 11","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149189236","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":"Green approach in 5-methyl-1-phenyl-2-(1 H)-pyridone synthesis as Pirfenidone active pharmaceutical ingredient","authors":"Seyyed Jafar Saghanezhad,&nbsp;Amanollah Zarei-Ahmady,&nbsp;Melika Javani,&nbsp;Sedighe Igder,&nbsp;Ali Asghar Hemmati,&nbsp;Mahsa Toolabi,&nbsp;Ali Zohrehbakhsh","doi":"10.1007/s13738-026-03657-x","DOIUrl":"10.1007/s13738-026-03657-x","url":null,"abstract":"<div><p>In this study, a green methodology for the preparation of Pirfenidone is reported. In this regard, in the first step, the reaction for the preparation of 5-methylpyridin-2(<i>1 H</i>)-one from 2-amino-5-methylpyridine was performed under acidic reaction conditions via heteropolyacids in the presence of sodium nitrite. In the second step, the reaction was conducted under copper (I) catalysts including supported ionic liquids in the presence of iodobenzene and K₂CO₃. The advantages of this methodology is green and ecofriendly protocol, excellent yield, inexpensive chemicals, facile experimental and work-up procedure.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 11","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149189237","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":"Effective synthesis of quinoxaline analogs catalyzed by Fe₃O₄@Si(CH₂)₃-EA nanoparticles anchored on Zr-UiO-66-NH2","authors":"Seyedeh Atena Mohseni,&nbsp;Masoud Mokhtary,&nbsp;Leila Asadpour,&nbsp;Mohammad Nikpassand,&nbsp;Mandana Lahoorpour","doi":"10.1007/s13738-026-03645-1","DOIUrl":"10.1007/s13738-026-03645-1","url":null,"abstract":"<div><p>A novel magnetic metal–organic framework (MOF)-based heterogeneous nanocatalyst was successfully fabricated by immobilizing ellagic acid-functionalized Fe₃O₄ nanoparticles onto the surface of the zirconium-based MOF UiO-66-NH₂. The resulting hybrid nanocomposite, designated as Zr-UiO-66-NH₂@Fe₃O₄@Si(CH₂)₃-EA, was comprehensively characterized using Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM), and vibrating sample magnetometry (VSM). The catalytic performance of the prepared nanocomposite was evaluated in the solvent-free synthesis of quinoxaline derivatives through the condensation of various 1,2-diketones with o-phenylenediamines. Under the optimized reaction conditions, the desired quinoxaline derivatives were obtained in excellent yields within short reaction times. The magnetic properties of the catalyst enabled its rapid separation from the reaction medium using an external magnet and facilitated its reuse for at least five consecutive catalytic cycles with only negligible loss of activity. The remarkable catalytic efficiency, operational simplicity, excellent recyclability, environmentally benign reaction conditions, and broad substrate compatibility demonstrate that Zr-UiO-66-NH₂@Fe₃O₄@Si(CH₂)₃-EA is an efficient and sustainable heterogeneous catalyst for the synthesis of quinoxaline derivatives.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>A novel magnetic Zr-UiO-66-NH₂@Fe₃O₄ nanocatalyst functionalized with ellagic acid efficiently catalyzes the synthesis of quinoxaline derivatives under mild and environmentally benign conditions. The catalyst exhibits excellent activity, facile magnetic recoverability, and high reusability with negligible loss of performance over multiple cycles</p></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 11","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149189235","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":"Comparative synthesis of three g-C3N4/TiO2/CQD nanocomposites for degradation of cefixime by visible-light photocatalysis, sonophotocatalysis, and sonophotocatalytic ozonation processes","authors":"Maryam Vahedi,&nbsp;Mohsen Sheydaei,&nbsp;Roozbeh Javad Kalbasi,&nbsp;Zahra Ziyaei Halimehjani,&nbsp;Sepehr Salighedar","doi":"10.1007/s13738-026-03654-0","DOIUrl":"10.1007/s13738-026-03654-0","url":null,"abstract":"<div><p>In this study, three different g-C₃N₄/TiO₂/carbon quantum dots (CQDs) nanocomposites were synthesized. The band gap and optical properties of the composites were investigated using diffuse reflectance spectroscopy (DRS) and photoluminescence (PL) analyses. Based on the results, the g-C₃N₄/TiO₂/CQD1 nanocomposite was selected for further photocatalytic evaluation. The g-C₃N₄/TiO₂/CQD1 nanocomposite was characterized using Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), and X-ray diffraction (XRD) analyses. Its catalytic activity was assessed in the degradation of cefixime via visible-light photocatalysis, sonophotocatalysis, and sonophotocatalytic ozonation processes. A removal efficiency of 97.15% was achieved using the sonophotocatalytic ozonation method. The synergy index of photocatalysis and sonolysis in the sonophotocatalysis process was calculated to be 3.63. Moreover, the synergy index between sonophotocatalysis and ozonation in the sonophotocatalytic ozonation process was found to be 3.85.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 11","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149188899","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":"Integrated experimental and computational studies on Mn(II) Schiff base complexes: DFT insights, ADME prediction, and antimicrobial activity","authors":"R. Reshma,&nbsp;A. P. Kavitha,&nbsp;K. T. Mohammed Farhan,&nbsp;K. Bijudas,&nbsp;S. R. Archana,&nbsp;S. Sivakala,&nbsp;G. S. Babitha,&nbsp;K. R. Jiju","doi":"10.1007/s13738-026-03652-2","DOIUrl":"10.1007/s13738-026-03652-2","url":null,"abstract":"<div><p>A tetradentate Schiff base ligand, known as Imal-OPD, was created by condensing imidazole-2-carboxaldehyde with o-phenylenediamine with a 2:1 molar ratio. This ligand was characterized by elemental analysis, ultraviolet–visible (UV–Vis) spectroscopy, Fourier transform infrared (FT-IR) spectroscopy, proton nuclear magnetic resonance (¹HNMR) spectroscopy, and mass spectrometry (MS). Following this, four novel Mn(II) complexes were synthesized through an in situ template reaction involving Mn(II) carboxylates and the ligand precursors. The complexes' structural characteristics, coordination properties, and electronic environments were determined using elemental analysis, UV–Vis, FT-IR, X-ray diffraction (XRD), ¹HNMR, MS, magnetic susceptibility measurements, molar conductance, and thermogravimetric (TG) analysis. Spectral assignments and magnetic moment values indicate a distorted octahedral geometry around high-spin Mn(II), with the Schiff base coordinating via two azomethine nitrogen and two imidazole nitrogen donors in a tetradentate manner, while carboxylate oxygen and a coordinated water molecule fill the remaining positions. The antimicrobial potential of the ligand and complexes was assessed against selected Gram-positive, Gram-negative, and fungal strains using the disk diffusion method. All complexes demonstrated superior antibacterial and antifungal activities compared to the free ligand, suggesting that Mn(II) coordination significantly enhances bioactivity. Supporting DFT calculations, ADME screening, toxicity prediction, and molecular docking studies confirmed the stability, reactivity, and promising biological profile of the synthesized compounds. These results underscore the potential of Mn(II)-Schiff base-carboxylate systems as effective antimicrobial agents.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 11","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149132724","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":"Isolation and identification of usnic acid from Usnea articulata and evaluation of the antioxidant and antibacterial activities of its ethanol and acetone extracts","authors":"Atieh Salehnejad,&nbsp;Afsaneh Zonouzi,&nbsp;Mohammad Sohrabi,&nbsp;Mahdi Moridi Farimani","doi":"10.1007/s13738-026-03623-7","DOIUrl":"10.1007/s13738-026-03623-7","url":null,"abstract":"<div><p>In this study, the antioxidant and antimicrobial activities of <i>Usnea articulata</i> were investigated, and usnic acid was isolated and structurally characterized. Antioxidant activity and total phenolic content were evaluated in acetone and ethanol extracts of the species using the DPPH and Folin–Ciocalteu methods, respectively. Column chromatography was employed for the separation of lichen metabolites, while thin-layer chromatography and X-ray analysis were used for their identification and structural characterization. The broth microdilution method was used to determine the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) of the ethanolic extract of <i>U. articulata</i>. The MIC was 21.88 mg/mL for both <i>Escherichia coli</i> and <i>Staphylococcus aureus</i>, whereas the corresponding MBC was 43.75 mg/mL, indicating that the bactericidal concentration was twofold higher than the MIC. Overall, the findings demonstrate that the ethanolic extract of <i>U. articulata</i> exhibits detectable antioxidant and moderate antibacterial activities under the experimental conditions. These findings provide additional phytochemical and biological information on <i>U. articulata</i> and support further investigation of its bioactive constituents.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 11","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-026-03623-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and evaluation of the anticancer activity and DNA binding properties of a 1,2,3-triazole compound and its Schiff base derivative","authors":"Muhammet Çelik,&nbsp;Ali Aydın,&nbsp;Muhammet Köse","doi":"10.1007/s13738-026-03607-7","DOIUrl":"10.1007/s13738-026-03607-7","url":null,"abstract":"<div><p>In the present work, two new 1,2,3-triazole derivatives, designated as <b>5a</b> and <b>5b</b>, were synthesised through a click chemistry strategy and subsequently characterised in detail by FT-IR, NMR, and mass spectrometric analyses. Their structural features were comprehensively confirmed using these spectroscopic techniques. The interaction behaviour of both compounds with DNA was systematically examined employing various spectroscopic and analytical approaches in order to clarify their binding affinity and possible binding modes. Additionally, suitable single crystals of compound 5b were obtained, enabling the determination of its three-dimensional solid-state structure by single-crystal X-ray diffraction. The calculated DNA-binding constants (<i>K</i>_b) for compounds <b>5a</b> and <b>5b</b> were found to fall within the range of 3.25–5.4 × 10⁴ M⁻¹, reflecting moderate to relatively strong interactions with DNA. The antiproliferative potential of the synthesised molecules was further assessed against human lung cancer cell lines (A549, Calu-1, and H1650) and a human osteosarcoma cell line (Saos-2). Based on TGI values, compound <b>5b</b> showed strong activity across cancer cells with a range of 217.03–777.33 µM, while <b>5a</b> exhibited TGI values of 237.28–480.27 µM, and 5FU ranged from 611.84 to 717.25 µM. In normal cells, <b>5a</b> displayed markedly higher TGI values (1129.28–1152.53 µM) compared to <b>5b</b> (507.12–544.36 µM) and 5FU (521.45–565.60 µM). LC50 values were not reached, indicating cytostatic effects. These findings demonstrate higher potency of <b>5b</b> and greater selectivity of 5a.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 11","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098798","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, electronic properties, and biomolecular docking studies of halogen-substituted aminobenzohydrazone Schiff base ligands","authors":"Hadi Kargar,&nbsp;Roberto Centore,&nbsp;Emanuela Santagata,&nbsp;Emmanuele Parisi,&nbsp;Paolo Pio Mazzeo,&nbsp;Khurram Shahzad Munawar,&nbsp;Muhammad Ashfaq,&nbsp;Fatemeh Abyar,&nbsp;Mehdi Fallah-Mehrjardi","doi":"10.1007/s13738-026-03649-x","DOIUrl":"10.1007/s13738-026-03649-x","url":null,"abstract":"<div><p>Three halogenated Schiff base ligands (<b>H</b>_<b>2</b><b>L</b>^<b>1</b><b>−H</b>_<b>2</b><b>L</b>^<b>3</b>) with ONO donor sets were synthesized from 4-aminobenzohydrazide and dihalogenated salicylaldehydes (Cl, Br, I). Their structures were confirmed using multiple spectroscopic methods (FT-IR, ¹H/¹³C NMR), and the molecular structure of <b>H</b>_<b>2</b><b>L</b>^<b>1</b> was definitively determined by single-crystal XRD. Intermolecular interactions were explored <i>via</i> Hirshfeld surface analysis. Molecular orbital (MO), molecular electrostatic potential (MEP), natural bond orbital (NBO), and natural population analysis (NPA) revealed the electronic distribution and donor-acceptor interactions, demonstrating a clear substituent effect where the halogen identity systematically influenced the electron density and molecular polarity. Molecular docking simulations revealed that the ligands interact favorably with DNA and bovine serum albumin (BSA) through hydrogen bonding and hydrophobic contacts, with DNA binding predominantly occurring within the grooves, highlighting their potential for strong biomolecular interactions.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 11","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098799","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":"In situ N-methylation and assembly of a one-dimensional lead(II) chloride coordination polymer exhibiting green ligand-to-ligand charge-transfer photoluminescence","authors":"Ya-Ping Xu,&nbsp;Wen-Tong Chen","doi":"10.1007/s13738-026-03643-3","DOIUrl":"10.1007/s13738-026-03643-3","url":null,"abstract":"<div><p>A novel lead chloride complex <i>catena</i>-poly[[chloridoPb(II)]-<i>µ</i>₃-chlorido-<i>µ</i>₂-N-methyl-4-(3-pyridyl)benzoato], namely [Pb₃Cl₆(N-methyl-4-(3-pyridyl)benzoate)₂]_<i>n</i> (I), has been prepared via a solvothermal reaction and structurally characterized by single crystal X-ray diffraction. The crystal structure of complex I was solved in the monoclinic space group <i>P</i>2₁/<i>n</i> with Z = 2. It is characterized by a one-dimensional (1D) chain-like motif with the lead ions exhibiting two types of coordination geometries, i.e. distorted square pyramid and octahedron. The 1D chains interconnect together through π–π stacking and hydrogen bonding interactions to give a three-dimensional (3D) supramolecular framework. Photoluminescence investigation shows that it displays an emission in the green region. Computational studies reveal that the S₀→S₁ transition is predominantly chloride-to-ligand charge transfer (Cl-LCT), with minor participation from the Pb2 center — rationalizing the observed LLCT-like behavior due to strong Cl⁻ → π donation into the N-methylpyridinium acceptor. CIE 1931 chromaticity coordinates confirm its distinct emission colour: (0.3430, 0.4033) for complex I. The CCT (correlated colour temperature) is 5210 K.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 11","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098801","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}