Journal of Molecular Structure最新文献

{"title":"Catalyst free regiospecific amination, structural elucidation, and potential utilization of pyran-2,4‑dione derivatives as novel antimicrobial agents","authors":"Ahmed A.M. Sarhan ,&nbsp;Matti Haukka ,&nbsp;Saied M. Soliman ,&nbsp;Assem Barakat ,&nbsp;Ahmed T.A. Boraei","doi":"10.1016/j.molstruc.2025.141893","DOIUrl":"10.1016/j.molstruc.2025.141893","url":null,"abstract":"<div><div>Catalyst-free regiospecific amination at the C-4 position of 3-benzoyl-4‑chloro-6-phenyl-2<em>H</em>-pyran-2-one precursor <strong>3</strong> was explored using various aminating agents such as ammonium acetate, primary aliphatic and aromatic amines in methanol. Structural investigation mainly based on NMR and X-ray single crystal analyses are presented. In addition, topology analysis of molecular packing was performed using Hirshfeld calculations. The antimicrobial activity of the newly synthesized aminated analogues compared to their <em>β</em>-enamino-pyran-2,4‑dione isomers was assessed against <em>S. aureus</em> and <em>C. albicans</em>. In general, the <em>β</em>-enamino-pyran-2,4-diones displayed better antimicrobial activity against <em>S. aureus</em> and <em>C. albicans</em> compared to their C4-aminated isomers and conventional medications (Neomycin, Streptomycin, and Amoxicillin + Co-amoxiclav).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141893"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562146","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel salicylaldehyde Schiff-base-functionalized 1,8-naphthalimide luminophore with controllable aggregation/solid/film fluorescence and reversible acid/base stimuli-responsive film fluorescence","authors":"Mingguang Zhu ,&nbsp;Jinghui Zeng ,&nbsp;Xinyu Ye ,&nbsp;Jiali Hu ,&nbsp;Yuanbin Wu ,&nbsp;Meihui Chen ,&nbsp;Donghong Xie ,&nbsp;Huihua Gong ,&nbsp;Zhenye Wang ,&nbsp;Liu Yang ,&nbsp;Yaohui You","doi":"10.1016/j.molstruc.2025.141888","DOIUrl":"10.1016/j.molstruc.2025.141888","url":null,"abstract":"<div><div>In the quest to engineer multifunctional fluorescent materials, 1,8-naphthalimide (NPI) and salicylaldehyde Schiff base molecules were considered as the promising fluorophores because of their fascinating vistas. Herein, from 1,8-naphthalic anhydride precursor, a novel salicylaldehyde Schiff-base-functionalized 1,8-naphthalimide (NPI) luminophore, where NPI core and salicylaldehyde Schiff base were judiciously integrated through a flexible methylene spacer, was elaborately designed and successfully synthesized in a high yield of 90 %. The structure-property relationship was meticulously lucubrated by comparing the photophysical properties of it and its analogues. Mainly, it enjoyed excited-state intramolecular proton transfer (ESIPT) process upon photoexcitation in solution state. Interestingly, it showed the vividly fluorochromic behaviours at the unimolecular level in the aggregation/solid/film states. Specifically, it exhibited multiple self-assembly stages in the proportionally mixed solutions of THF/H₂O with different water fractions (<em>f</em>_w), accompanying fluorescence transitions from aggregation-induced emission (AIE)+ESIPT-based emission to <em>J</em>-type aggregation-induced emission to H-type aggregation caused quenching. Moreover, its film fabricated by casting EtOH solution (10⁻⁵ M) onto the glass slide displayed thickness-dependent fluorescence colour changes and reversible acid/base stimuli-responsive fluorescence. Furthermore, its solid obtained by crystallization in the EtOH/water (1/1, v/v) mixtures (approximately 10⁻² M) exhibited the reversible mechanochromic luminescence. This work not only realized efficient and controllable aggregation/solid/film fluorescence from a salicylaldehyde Schiff-base-functionalized 1,8-naphthalimide luminophore but also provided a strategy for constructing NPI-based smart fluorescent materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141888"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143561955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Functionalization of pyrazolo[1,5-a]pyrazine-Schiff bases for assessing liquid crystalline properties and antimicrobial activity","authors":"Vinod Ashtekar ,&nbsp;Ranjitsinh C. Dabhi ,&nbsp;Vidhi A. Trivedi ,&nbsp;Prashant S. Arya ,&nbsp;Ashish Patel ,&nbsp;Parth Thakor ,&nbsp;Bhavesh N. Socha ,&nbsp;Chetan B. Sangani ,&nbsp;Jay C. Panchal ,&nbsp;Abdullah Alarifi ,&nbsp;Hemant N. Patel","doi":"10.1016/j.molstruc.2025.141889","DOIUrl":"10.1016/j.molstruc.2025.141889","url":null,"abstract":"<div><div>A series of novel Schiff bases compounds (VSBs) incorporating pyrazolo[1,5-<em>a</em>]pyrazine moieties were synthesized through alkylation, condensation, and esterification with various 4-((4-alkoxybenzylidene)aminobenzoic acids. The mesomorphic properties of these compounds were systematically investigated using polarized optical microscopy and confirmed by differential scanning calorimetry. All synthesized materials exhibited enantiotropic liquid crystalline phases. Compounds with shorter aliphatic chains (VSB<em>₄</em>-VSB<em>₉</em>) nematic phases, whereas those with longer chains (VSB<em>₁₀</em>) predominantly exhibited the SmA as well as nematic mesophase. Density functional theory (DFT) optimization of VSBs for more inhibitor efficiency compared. Additionally, the antimicrobial activity of the VSBs was evaluated, revealing a strong correlation between the length of the alkyl chain and antimicrobial potency. Notably, VSB<em>₁₀</em>, with the longest chain, exhibited the highest docking score against <em>Bacillus subtilis</em> and showed the most significant zone of inhibition against both gram-positive and gram-negative bacteria, indicating its potential as a broad-spectrum antimicrobial agent. These findings underscore the dual functionality of the VSBs, making them potential candidates for advanced liquid crystalline applications and antimicrobial therapies.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1335 ","pages":"Article 141889"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143561722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hybrid Derivatives of 1,3-Diphenyl-1H-Pyrazole and L-α-Amino Acids: Synthesis, Biological Evaluation, and Molecular Docking Studies","authors":"Nam Q.H. Doan ,&nbsp;Hoan N. Tran ,&nbsp;Huong T.T. Tran ,&nbsp;Trang T.T. Le ,&nbsp;Bac V.G. Nguyen","doi":"10.1016/j.molstruc.2025.141815","DOIUrl":"10.1016/j.molstruc.2025.141815","url":null,"abstract":"<div><div>The increasing prevalence of bacterial infections, diabetes, and Alzheimer's disease highlights the urgent need for therapeutic interventions to address these health challenges. This study reports the synthesis and biological evaluation of hybrid derivatives combining the 1,3-diphenyl-1<em>H</em>-pyrazole scaffold and <em>L</em>-α-amino acids for their potential inhibition against bacterial strains, α-glucosidase, and acetylcholinesterase. Twenty-four hybrid derivatives were synthesized via the reductive amination of 1,3-diphenyl-1<em>H</em>-pyrazole-4-carbaldehydes and various <em>L</em>-α-amino acids. <em>In vitro</em> antibacterial evaluation revealed that compounds <strong>N3</strong> and <strong>N6</strong> exhibited the most potent antibacterial activity, especially against MRSA (MIC 64 and 128 μg.mL^–1). Compounds <strong>N11</strong> and <strong>N23</strong> demonstrated the strongest <em>in vitro</em> α-glucosidase inhibition (IC₅₀ 313.94 and 331.86 μM), whereas compound <strong>N24</strong> displayed the greatest <em>in vitro</em> acetylcholinesterase inhibitory effect (IC₅₀ 35.75 μM). Molecular docking simulations were conducted to investigate the binding characteristics of compounds <strong>N3</strong> and <strong>N6</strong> with <em>S. aureus</em> dihydrofolate reductase, compounds <strong>N11</strong> and <strong>N23</strong> with α-glucosidase, and compound <strong>N24</strong> with acetylcholinesterase, to elucidate their <em>in vitro</em> biological activities. SwissADME predictions of these potent compounds suggested their favorable physicochemical and pharmacokinetic properties. In conclusion, these findings highlight the potential of hybrid derivatives combining the 1,3-diphenyl-1<em>H</em>-pyrazole scaffold and <em>L</em>-α-amino acids as promising candidates for developing novel antibacterial, antidiabetic, and anti-Alzheimer agents in the future.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141815"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143507949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of 1,2,4-Triazole substituted Co(II) and Cu(II) phthalocyanine compounds and investigation of their photocatalytic activities in the photochemical degradation reaction of 4-nitrophenol","authors":"Anıl Avlar,&nbsp;Yusif Muzaffarzade,&nbsp;Birhan Tutal,&nbsp;Olcay Bekircan,&nbsp;Ece Tugba Saka","doi":"10.1016/j.molstruc.2025.141757","DOIUrl":"10.1016/j.molstruc.2025.141757","url":null,"abstract":"<div><div>In this work, 2-{[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}ethanol have been firstly synthesized and characterized to prepare 4-{[5-(4-chlorophenyl)-4-ethyl-4<em>H</em>-1,2,4-triazol-3-yl]thio}phthalonitrile and then finally 1,2,4-triazol substituted Co(II) and Cu(II) phthalocyanine. All compounds have been characterized with FT-IR (Fourier transform infrared spectroscopy), UV-Vis (UV-Visible Spectrophotometer), ¹H-NMR (¹H-Nuclear Magnetic Resonance), ¹³C-NMR (¹³C-Nuclear Magnetic Resonance) and mass specta. 4-Nitrophenol (4-NP) oxidation reaction have been chosen among organic pollutants to investigate photocatalytic potential of Co(II) and Cu(II) phthalocyanine. While both complexes showed high product selectivity, Cu(II) phthalocyanine also showed high product conversion. Oxidant type, oxidant amount effects and photodegradation studies have also done at room temperature in 15 min.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141757"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143507955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A “turn-on” fluorescent probe based on coumarin imine for highly selective detection of Al3+ and Zn2+ in water samples and bioimaging of zebrafish","authors":"Yin-Xia Sun ,&nbsp;Lu-Lu Gao ,&nbsp;Ai-Ping Luo ,&nbsp;Yu Sun ,&nbsp;Zhe-Peng Deng ,&nbsp;Wen-Qing Hu ,&nbsp;Li-Ping Liu ,&nbsp;Juan Li ,&nbsp;Li Xu","doi":"10.1016/j.molstruc.2025.141891","DOIUrl":"10.1016/j.molstruc.2025.141891","url":null,"abstract":"<div><div>A Schiff fluorescent probe (E)-2-hydroxy-N-((4-hydroxy-2-oxo-2H-chromen-3-yl)methylene)benzoylhydrazine (<strong>LR</strong>) was designed and synthesized from 3-formyl-4-hydroxycoumarin. Probe <strong>LR</strong> was highly sensitive and selective for Zn²⁺/Al³⁺ ions and produced significant fluorescence changes (from no fluorescence to blue and green fluorescence) response in the mixed solvent DMSO/H₂O (v/v = 9:1). The detection limits of probe <strong>LR</strong> for Al³⁺/Zn²⁺ ions were 1.82 × 10^-8 M and 8.32 × 10^-7 M, respectively. In addition, the binding mode of probe <strong>LR</strong> with Al³⁺ /Zn²⁺ ions was determined to be 1:1 by the MS method and ¹H NMR titration. The sensing mechanism of probe <strong>LR</strong> was attributed to the inhibition of free rotation of imine groups by the incorporation of Al³⁺/Zn²⁺, which effectively reduces non-radiative leaps and produces the CHEF effect, thus enhancing the fluorescence. The Probe <strong>LR</strong> test paper is capable of identifying Al³⁺/Zn²⁺ using natural light or specific wavelengths of UV light (365 nm), a process that does not rely on any costly equipment. In addition, the paper has been successfully used in real water samples to accurately detect trace amounts of aluminum and zinc ions. Importantly, <strong>LR</strong> has been successfully used to recognize Al³⁺/Zn²⁺ in zebrafish organisms, demonstrating the potential application of <strong>LR</strong> sensors in biological and environmental fields.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141891"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research progress of carbon dots as novel corrosion inhibitors","authors":"Haijie He ,&nbsp;Zhenghong Zhang ,&nbsp;Chaoqiang Jiang ,&nbsp;Chuang He","doi":"10.1016/j.molstruc.2025.141894","DOIUrl":"10.1016/j.molstruc.2025.141894","url":null,"abstract":"<div><div>Corrosion is a global issue, costing the economy more than $2.5 trillion annually and affecting metal structures across various industries. Corrosion inhibitors effectively mitigate metal corrosion and are popular in the field of corrosion protection, due to their efficiency, low cost, and environmentally friendly properties. Carbon dots (CDs), as a new class of carbon nanomaterials, show significant potential as corrosion inhibitors. Currently, various methods have been developed to synthesize efficient CD inhibitors, and the structures of CD inhibitors can be easily regulated by changing the synthetic parameters. More importantly, CDs demonstrate promising inhibition performance in various environments, including acidic solutions, NaCl solutions, CO₂-saturated NaCl solutions, microbial-corroded solutions, and alkaline solutions. Moreover, their related inhibition mechanisms are revealed through electrochemical methods, surface characterization, adsorption isotherms, and theoretical calculations. This review comprehensively summarizes the research progress of CDs as novel corrosion inhibitors, containing the synthesis methods of CD inhibitors, their applications in different solutions, and their corrosion inhibition mechanisms. This review would inspire researchers to tap into the full potential of CDs as novel corrosion inhibitors.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141894"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Discovery of new thiazolidin-4-one and thiazole nucleus incorporation sulfaguanidine scaffold as new class of antimicrobial agents: Design, synthesis, in silico ADMET, and docking simulation","authors":"Ola A. Abu Ali ,&nbsp;Ahmed Ragab ,&nbsp;Yousry A. Ammar ,&nbsp;Moustafa S. Abusaif","doi":"10.1016/j.molstruc.2025.141879","DOIUrl":"10.1016/j.molstruc.2025.141879","url":null,"abstract":"<div><div>In this study, a series of novel cyanoacetamide derivatives based on a sulfaguanidine scaffold incorporating thiazolidine-4-one (compounds <strong>5–8</strong>) and thiazole moieties (compounds <strong>9–12</strong>) were synthesized, and their structures were confirmed using different spectroscopic techniques. The designed derivatives were screened against four bacterial strains (including two clinical isolates) and one fungal strain. The newly designed thiazolidin-4-one derivatives (<strong>5–8</strong>) and thiazole derivatives (<strong>9–12</strong>) demonstrated broad-spectrum activity against the tested strains, showing good to promising activity against bacterial strains and moderate activity against C. albicans, compared to the positive controls. The MIC and MBC/MFC values of thiazole derivatives (<strong>9–12)</strong> displayed high potency with lower MIC values against the tested strains in comparison to the thiazolidine-4-one derivatives (<strong>5–8)</strong>. Among the designed derivatives, compounds <strong>9</strong> and <strong>11</strong> revealed significant antibacterial activity with MIC values ranging between (15.6–31.3 µg/mL) and MBCs (62.5–125 µg/mL), compared to Penicillin G (MIC = 31.3 µg/mL and MBC = 62.5 µg/mL) against gram-positive strains. On the other hand, these derivatives <strong>9</strong> and <strong>11</strong> exhibited MIC values (3.91–62.5 µg/mL) and MBC (31.3–250 µg/mL) against gram-negative strains compared to Ciprofloxacin (MIC = 15.6 and MBC = 15.6–31.3 µg/mL). In addition, compounds <strong>9</strong> and <strong>11</strong> exhibited moderate activity with MIC values (31.3–62.5 µg/mL) and MFC (125–250 µg/mL) in comparison to Amphotericin B (MIC = 31.3 and MFC = 62.5 µg/mL). Additionally, compounds <strong>9</strong> and <strong>11</strong> revealed bactericidal and fungicidal activities, except compound <strong>9</strong> which showed bacteriostatic activity against <em>E. coli</em> according to NCCLS. Furthermore, thiazoles <strong>9</strong> and <strong>11</strong> demonstrated good oral bioavailability and physicochemical properties and obeyed Lipinski's rule with a good toxicity profile. Molecular docking simulations suggested that dihydrofolate reductase (DHFR) may serve as a potential target for the mode of action through various interactions.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141879"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"NMR studies of intermolecular interaction for the separation of carbazole and anthracene by deep eutectic solvents","authors":"Wanting Guo ,&nbsp;Christian Marcus Pedersen ,&nbsp;Zhihui Liu ,&nbsp;Wenbo Dong ,&nbsp;Lingyu Jia ,&nbsp;Shuwei Chen ,&nbsp;Yingxiong Wang ,&nbsp;Yan Qiao","doi":"10.1016/j.molstruc.2025.141896","DOIUrl":"10.1016/j.molstruc.2025.141896","url":null,"abstract":"<div><div>Carbazole (CAR) and anthracene (AN) are high value compounds derived from coal tar, but their separation is challenging due to their structural similarity. Promising results, using deep eutectic solvents (DESs) for the separation, have recently been obtained. However, choosing the optimal DESs for the separation of CAR and AN is difficult due to a lack of knowledge about the interaction of DESs with CAR and AN. Herein, the interactions between CAR and AN with seven DESs containing ethylene glycol (EG) as the hydrogen bond donor (HBD) were investigated by nuclear magnetic resonance (NMR). The interaction between CAR and tetrabutylammonium chloride/ ethylene glycol (TBAC/EG) was investigated using various NMR methods such as chemical shift titration, variable temperature NMR (VT-NMR), relaxation time measurements and diffusion-ordered spectroscopy (DOSY). From the chemical shift differences of the N<img>H proton of CAR, a strong interaction between CAR and the DES consisting of TBAC and EG, was revealed. TBAC/EG was therefore proposed as a promising solvent for the separation of CAR and AN. In addition, VT-NMR showed that the hydrogen bonding interaction between CAR and TBAC/EG increased with decreasing temperature. The changes in relaxation time (T₁, T₂), molecular correlation time (τ_c) and the molecular self-diffusion coefficients (D) supported the existence of interactions between CAR and TBAC/EG, presumably dominated by hydrogen bonding between the N<img>H and the chloride ion. This study introduces an efficient method for screening solvents to separating CAR and AN, and it can also be applied to other fields of separating complex mixtures.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141896"},"PeriodicalIF":4.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562145","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"SnS2 interfaced Li-Doped g-C3N4 heterojunctions with enhanced photocatalytic performances for organic pollutant decontamination: Performance and mechanistic analysis","authors":"Monika Kumari ,&nbsp;Anuradha Sharma ,&nbsp;Naveen Kumar ,&nbsp;Raj Kishore Sharma ,&nbsp;Peter R. Makgwane ,&nbsp;Seshibe Makgato ,&nbsp;Muhammad Tahir ,&nbsp;Sonia Grover","doi":"10.1016/j.molstruc.2025.141848","DOIUrl":"10.1016/j.molstruc.2025.141848","url":null,"abstract":"<div><div>This study focuses on the synthesis of SnS₂-anchored Li-doped g-C₃N₄ photocatalysts, achieved through one-step thermal polymerization for doping and the precipitation method for anchoring SnS₂. These synthesized photocatalysts were characterized using XRD, FESEM, HRTEM, PL, UV-DRS, XPS, and zeta potential measurements to elucidate the structure properties pertaining to crystallinity, morphological, charge carrier dynamics, band gap energies, chemical compositions, and surface charges. These materials were highly active to degrade the antibiotic ciprofloxacin (CP) and the dye Rhodamine B (RhB). Among all the photocatalysts, LCSn-10 (10 wt% SnS₂ on 5 mmol Li-doped g-C₃N₄) demonstrated the highest removal efficiencies, achieving 99.75% degradation of RhB and 89.55% degradation of CP all in 120 min. The SnS₂ and Li-doped g-C₃N₄ interface formed a heterojunction with a reduced band gap to promote effective light absorption and charge carriers, leading to enhanced photocatalytic degradation activity. Electrochemical analyses, including Mott-Schottky plots and EIS, indicated increased donor density and reduced charge resistance due to the junction interface formation, which was also the rationale behind the improved performance of the synthesized composites. Scavenger studies revealed that superoxide radicals were chiefly responsible for the decomposition of both RhB and CP. Photocatalytic efficiency of LCSn-10 was assessed at various pH levels, demonstrating optimal removal performance of both pollutants at pH 7. The catalyst exhibited robust stability, with only a minimal decrease in removal efficiency observed after five cycles for each pollutant. The SnS₂/Li-doped/g-C₃N₄ photocatalyst provides highly effective materials-integrated technology that can be an energy- and cost-efficient method to purify polluted water.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141848"},"PeriodicalIF":4.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}