Journal of Molecular Structure最新文献

{"title":"Design, synthesis, and crystal structure of new C5-substituted pyrazolopyranopyrimidines: In silico studies based on network pharmacology as promising anticancer candidates for lung cancer","authors":"Younesse Ait Elmachkouri ,&nbsp;Ezaddine Irrou ,&nbsp;Joel T. Mague ,&nbsp;Ali Oubella ,&nbsp;Md Tabish Rehman ,&nbsp;Mohamed F. AlAjmi ,&nbsp;Hassan Ouachtak ,&nbsp;Nada Kheira Sebbar ,&nbsp;Mohamed Labd Taha","doi":"10.1016/j.molstruc.2025.142800","DOIUrl":"10.1016/j.molstruc.2025.142800","url":null,"abstract":"<div><div>The search for effective anticancer agents is a major objective in medicinal chemistry. This study presents the design and synthesis of novel pyrazole hybrids linked to pyrimidine <em>via</em> a pyrane group. The synthesis involves cyclocondensation to obtain pyrazolopyranopyrimidine, followed by the substitution of chlorine at the C5 position of the pyrimidine ring. Structural confirmation by (¹H &amp; ¹³C)-NMR, DEPT-135, and X-ray diffraction verified the successful formation of <strong>1-11</strong>. These compounds were evaluated through <em>in silico</em> as potential anticancer agents against lung cancer. Network pharmacology analysis identified AKT1 as a key gene, with a high degree score (154), highlighting its central role in cellular signaling, proliferation, and regulation. Docking studies revealed that <strong>1, 3</strong>, and <strong>11</strong> have strong binding affinities and stable interactions identifying them as promising inhibitors of AKT1. Compound <strong>11</strong> showed the most favorable docking score with low-energy conformations (-7.63kcal/mol), compared to the standard drug Capivasertib (-7.46 kcal/mol). Molecular dynamics simulation of the most promising compound, <strong>11</strong>, showed remarkable binding affinity and a compact molecular conformation with AKT1 throughout the 100 ns simulation, highlighting its potential as a lead candidate for targeting AKT1. In addition, ADMET predictions indicate promising absorption profiles and low toxicity, although some derivatives present hepatotoxic and carcinogenic risks. It is crucial to emphasize, however, that these findings are derived from in silico analyses and need to be validated through additional <em>in vitro</em> experiments to confirm their therapeutic effectiveness.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142800"},"PeriodicalIF":4.0,"publicationDate":"2025-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170525","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 coumarin-based fluorescence turn-on probe for highly sensitive and selective detection of Hg2+ in water samples","authors":"Shao-Dan He ,&nbsp;Yong-Lang Liu ,&nbsp;Yu-Yan Ran ,&nbsp;Dan Mao ,&nbsp;Cheng-Li Mou ,&nbsp;Xiao-Ling Zuo ,&nbsp;Juan Zou ,&nbsp;Chong Wu","doi":"10.1016/j.molstruc.2025.142794","DOIUrl":"10.1016/j.molstruc.2025.142794","url":null,"abstract":"<div><div>Detecting mercury ions (Hg²⁺) is important due to their classification as highly toxic environmental contaminants, which present considerable threats to human health and can result in severe illnesses. Herein, a novel coumarin-based fluorescence probe <strong>CPT</strong> was designed and synthesized by employing α,β-unsaturated ethanoylcoumarin as the fluorophore and phenyl thiocarbonate as the recognition unit. The structure of <strong>CPT</strong> was comprehensively characterized by NMR, HRMS, and X-ray crystallography analysis. The single-crystal X-ray diffraction analysis revealed a 3D network formed by intermolecular π∙∙∙π stacking, C-H∙∙∙π, and hydrogen bonding interactions. The fluorescence intensity of probe <strong>CPT</strong> at 545 nm significantly enhanced following the interaction with Hg²⁺, owing to the deprotection of thiocarbonate via a specific Hg²⁺-triggered desulfurization reaction. In particular, the fluorescent probe <strong>CPT</strong> exhibited a fast response for Hg²⁺ (within 2 min) and was employed to quantitatively measure Hg²⁺ concentrations from 0 to 10.0 µM (LOD = 24.6 nM). Because of its high selectivity and sensitivity, the probe <strong>CPT</strong> has been utilized for detecting Hg²⁺ in real environmental water samples with excellent recovery.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142794"},"PeriodicalIF":4.0,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170523","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":"Spectroscopic, structural, theoretical, and molecular docking studies of Zn(II), Cu(II), and Ni(II) complexes incorporating a symmetrical N2O2 tetradentate Schiff base ligand","authors":"Hadi Kargar ,&nbsp;Maciej Kubicki ,&nbsp;Mehdi Fallah-Mehrjardi ,&nbsp;Fatemeh Abyar ,&nbsp;Khurram Shahzad Munawar ,&nbsp;Muhammad Ashfaq","doi":"10.1016/j.molstruc.2025.142797","DOIUrl":"10.1016/j.molstruc.2025.142797","url":null,"abstract":"<div><div>Three new Zn(II), Cu(II), and Ni(II) complexes were synthesized by reacting a symmetric ONNO tetradentate Schiff base ligand, <strong>H₂L:</strong> 4,4′-bis(bromo)-2,2′-[4,5-dimethyl-<em>o</em>-phenylenebis(nitrilomethylidyne)]diphenol, with the respective metal acetates. The ligand was characterized by elemental (CHN) analysis and various spectroscopic techniques (FT-IR, ¹H, and ¹³C NMR). Similarly, the metal complexes were analyzed <em>via</em> CHN and FT-IR methods. Crystallographic studies confirmed that the crystal structure of <strong>NiL</strong> has a slightly distorted square planar coordination geometry around the nickel center, chelated by a tetradentate (ONNO) Schiff base ligand. Steric interactions caused a larger angle between the coordination plane and one bromophenyl ring compared to the other. Supramolecular assembly was stabilized by hydrogen bonding and π-stacking interactions, which were further investigated through Hirshfeld surface analysis (HSA). The geometry of the synthesized complexes was optimized employing density functional theory (DFT) calculations performed with Gaussian 09. Subsequent computational studies utilized these optimized structures as input, with molecular interactions analyzed using AutoDock Vina. Molecular docking studies identified the lowest-energy binding sites of the complexes with DNA and bovine serum albumin (BSA), revealing key interactions at the active sites. Additionally, the frontier molecular orbitals—HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital)—of the optimized Ni(II), Cu(II), and Zn(II) complexes were examined and compared.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142797"},"PeriodicalIF":4.0,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170193","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":"Crystal structure, Hirshfeld surface analysis, thermal behavior and spectroscopic investigations (FT-IR and CP-MAS NMR)) of a new organosulfate, [C6H22N4]4+(SO42−)(HSO4−)2","authors":"Maroua Arbi ,&nbsp;Maciej Wojtaś ,&nbsp;Cherif Ben Nasr ,&nbsp;Lamia Khedhiri","doi":"10.1016/j.molstruc.2025.142795","DOIUrl":"10.1016/j.molstruc.2025.142795","url":null,"abstract":"<div><div>Crystals of a new organosulfate, [C₆H₂₂N₄]⁴⁺(SO₄²⁻)(HSO₄⁻)₂ <strong>I</strong> were prepared at room temperature by slow evaporation. Suitable crystals have been subjected to X-ray diffraction, TG-DTA, IR and NMR spectroscopy accomplished with DFT calculation. The results of these investigations are discussed. The combination of N,N'-Bis(2-aminoethyl)ethane-1,2-diamine with sulfuric acid was confirmed by FT-IR studies using a Nicolet IR200 FT-IR spectrometer in the range 4000-400 cm⁻¹. The crystal data of the title compound were collected by subjecting the grown samples to single crystal XRD and the study reveals that the organosulfate is triclinic and it belongs to P<span><math><mover><mn>1</mn><mo>¯</mo></mover></math></span> space group. The calculated lattice parameter values are a = 9.3851(2), b = 11.5963(3), c = 16.2294(4) Å, α = 102.0600(10), β = 101.4790(10), γ = 98.8180(10) °, Z = 4 and V = 1657.39(7) ų. From the structural investigation, it is found that the studied compound is built by trimers resulting from the association of SO₄²⁻ and HSO₄⁻ anions through O-H…O hydrogen bonds to form rows propagating along the b direction. The tetracations connect these rows via N-H...O hydrogen bonds and C-H...O interactions to create a three-dimensional framework. From the infrared spectroscopy analysis, the functional groups were identified. Simultaneously, the thermal behavior, NMR spectroscopy and Hirshfeld surface analyses were also elucidated.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142795"},"PeriodicalIF":4.0,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144184659","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":"Optimization of BiFeO₃/CdS composite structure with monolayer Ti₃C₂ cocatalyst for enhanced piezo-photocatalytic removing RhB","authors":"Jiahui Lin ,&nbsp;Hongji Li ,&nbsp;Jing Shao ,&nbsp;Dandan Wang ,&nbsp;Qingming Xu","doi":"10.1016/j.molstruc.2025.142784","DOIUrl":"10.1016/j.molstruc.2025.142784","url":null,"abstract":"<div><div>In this study, a BiFeO₃/CdS/Ti₃C₂ (BCT) composite was successfully synthesized via electrostatic self-assembly to enhance the photocatalytic performance of BiFeO₃. The composite exhibited exceptional piezo-photocatalytic activity, achieving 98.0% RhB degradation within 120 min (rate constant: 0.0288 min⁻¹), representing a 12.68-fold enhancement over pristine BiFeO₃, while maintaining 95% degradation efficiency after four cycles - a 3.3-fold improvement compared to BC-30%. This performance enhancement originates from three synergistic mechanisms: (1) Type-II BFO/CdS heterojunction for enhanced light absorption and charge separation efficiency; (2) ultrasound-induced piezoelectric polarization that simultaneously amplifies BFO's internal field and suppresses interfacial recombination; and (3) Ti₃C₂ serving as both charge-transfer mediator and photo corrosion inhibitor to ensure stability. The composite demonstrated consistent high efficiency across varied conditions (pH 3-9, different dosages/concentrations), as verified by EPR and radical trapping experiments. This strategic integration of CdS and Ti₃C₂ with BFO presents a novel approach for designing advanced BFO-based piezoelectric photocatalysts.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142784"},"PeriodicalIF":4.0,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170159","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, XRD analysis, FTIR and Raman spectroscopy, Hirshfeld surface analysis and density functional theory of NLO material L-phenylalanine L-phenylalaninium malonate","authors":"A. Vichithra ,&nbsp;P. Vasudevan ,&nbsp;V. Ragavendran ,&nbsp;N. Kanagathara ,&nbsp;S. Azhagiri ,&nbsp;D. Jayaraman","doi":"10.1016/j.molstruc.2025.142787","DOIUrl":"10.1016/j.molstruc.2025.142787","url":null,"abstract":"<div><div>L-phenylalanine <span>l</span>-phenylalaninium malonate (LPLPM) single crystal is considered one of the amino-based nonlinear optical materials for applications in the optoelectronics field. It was grown using a slow evaporation method at room temperature. Single crystal XRD studies have confirmed that the grown crystal belongs to a monoclinic structure with non-centrosymmetric space group <em>P2₁</em>. The lattice parameters of the grown crystal were found to be as <em>a</em> = 14.02 <em>Å</em> (4), <em>b</em> = 5.40 <em>Å</em> (10), <em>c</em> = 14.61<em>Å</em> (4) and α = γ = 90°, β = 107.41° (3) and <em>V</em> = 1075.6 <em>ų</em> (4). The molecular structure and crystal system were also carefully examined using single crystal and powder XRD investigations. The FTIR and Raman spectra were recorded and analyzed for the confirmation of functional groups and the corresponding vibrational modes. Density functional theory (DFT) calculations of the sample have been done to determine the optimized geometry of the material from vibrational assignments. The optimized geometrical parameters obtained from the DFT calculations match well with the experimentally obtained results of FTIR and Raman spectral studies. Frontier molecular orbital analysis was performed to understand the electronic structure and the reactivity of molecules. The energy gap of the compound was found to be 6.0632 <em>eV</em> from the HOMO-LUMO analysis. The higher value of total first hyperpolarizability <em>β_tot</em> = 146.784 × 10⁻³¹ <em>e.s.u.</em> reflects the potential of the material for the nonlinear optical response. An attempt has been made to study Hirshfeld surface analysis of the crystal structure to gain deeper insight into the intermolecular interactions present among the molecules. Kurtz and Perry powder technique confirmed the nonlinear optical property of the material and the second harmonic generation efficiency of the LPLPM was found to be 0.4 times that of standard material KDP. The various characterization studies of LPLPM are very interesting in understanding the physico-chemical properties of the material LPLPM for technological applications. Furthermore, NBO analyses, Fukui function and Mulliken population analysis of LPLPM were included to understand the chemical parameters, inter-molecular interactions and the reactivity of the compound in the supplementary material section.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142787"},"PeriodicalIF":4.0,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170181","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 rare square-pyramidal copper acetate hybrid with strong antiferromagnetic coupling and promising optoelectronic potential","authors":"Mahdi Gassara ,&nbsp;Rawia Msalmi ,&nbsp;Erik Čižmár ,&nbsp;Hyun-Joo Koo ,&nbsp;Hajir Wahbi ,&nbsp;Beriham Basha ,&nbsp;Fatma Aouaini ,&nbsp;Houcine Naïli","doi":"10.1016/j.molstruc.2025.142778","DOIUrl":"10.1016/j.molstruc.2025.142778","url":null,"abstract":"<div><div>Copper acetate complexes are of significant interest due to their intriguing structural, magnetic, and optical properties. Here, we present an organic–inorganic hybrid compound, (C₆NH₁₆)[Cu₂(CH₃COO)₅]∙H₂O, featuring polymeric chains composed of Cu₂(CH₃COO)₄ dimer clusters bridged by acetate anions. Along the covalent chains, copper centers exhibit a specific alternating square-pyramidal CuO₅ coordination. This geometric arrangement results in two distinct exchange interactions arising from the different orbital configurations within the superexchange pathways. Magnetic susceptibility and electron paramagnetic resonance (EPR) measurements confirm strong antiferromagnetic coupling within the dimers, while spin-exchange analysis reveals negligible inter-cluster exchange due to minimal 2p orbital overlap from apical oxygen atoms. In addition, the compound exhibits a direct band gap of 2.56 eV and broad visible-light absorption, highlighting its potential for optoelectronic applications. Thermal analysis shows stability up to 100 °C, making this material a promising candidate for multifunctional device integration.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142778"},"PeriodicalIF":4.0,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168126","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, characterization, antimicrobial and antiproliferative activities, molecular docking, and physicochemical properties of novel hydrazinecarbothioamide derivatives","authors":"G. Venkatesh ,&nbsp;Khayala Mammadova ,&nbsp;Manikandan Ayyar ,&nbsp;J.N. Cheerlin Mishma ,&nbsp;Lalitha Gnanasekaran ,&nbsp;M. Santhamoorthy ,&nbsp;P. Vennila","doi":"10.1016/j.molstruc.2025.142774","DOIUrl":"10.1016/j.molstruc.2025.142774","url":null,"abstract":"<div><div>Novel hydrazinecarbothioamide derivatives of (E)-2-(4-(1<em>H</em>-imidazol-1-yl)benzylidene)-N-phenylhydrazinecarbothioamide (IPC) and (E)-2-(4-(2-morpholinoethoxy)benzylidene)-N-phenylhydrazinecarbothioamide (MPC) were synthesized and characterized using various spectroscopic techniques (FT-IR, UV–Visible and NMR spectroscopy). DFT calculations were carried out using the B3LYP/6–311++<em>G</em>(d,p) basis set to study the stability and reactivity of the compounds through the HOMO and LUMO energy values and MEP calculations were also carried out with the same basis set. In addition, topology analyses (ELF, LOL, and RDG) were performed using Multiwfn software in order to comprehend the molecules' reactivity. The antimicrobial activity was examined using both Gram-positive and Gram-negative bacterial strains. In vitro anticancer activity has been examined on breast cancer (MCF-7), colorectal carcinoma cancer (HCT-116) and cervical cancer (HeLa) cell lines. In anticancer assays, IPC was more effective against HCT-116 cell line, while MPC showed greater activity against MCF-7 cell line. Docking simulations for MPC and IPC were carried out against cancer-related protein structures (7XH3, 5YVO, and 6IWD).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142774"},"PeriodicalIF":4.0,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144167054","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":"Lobolones A–C, three new terpenoids from the soft coral Lobophytum catalai","authors":"Ci-Li Wang ,&nbsp;Jia-Rui Zhang ,&nbsp;Kai Li ,&nbsp;Jun-Jie Yang ,&nbsp;Yue Zhang ,&nbsp;Lei Li ,&nbsp;Sen Wang ,&nbsp;Ping-Lin Li","doi":"10.1016/j.molstruc.2025.142793","DOIUrl":"10.1016/j.molstruc.2025.142793","url":null,"abstract":"<div><div>Three new terpenoids, namely lobolones A–C (<strong>1</strong>–<strong>3</strong>), together with two known related compounds were isolated from the soft coral <em>Lobophytum catalai</em> collected in the South China Sea. Lobolones A (<strong>1</strong>) and B (<strong>2</strong>) are two highly rearranged C₁₇-trinorlobane-based diterpenoids, which are the third and fourth examples of this scaffold. Lobolone C (<strong>3</strong>) is representative of a new class of diterpenes possessing an uncommon bicyclo [4.2.2]-decane scaffold. The structures of these compounds were elucidated based on their spectroscopic data, experimental and calculated ECD spectra, and statistical procedures (CP3 and DP4+ analysis). In bioassay, lobolone C (<strong>3</strong>) demonstrated cytotoxic activity against several human cancer cell lines with IC₅₀ values ranging from 5.8 to 29 <em>μ</em>M, and induced cell apoptosis in K562 cells dose dependently.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142793"},"PeriodicalIF":4.0,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168121","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":"Bromine-doped Bi2MoO6 nanosheets: synergistic effects of band structure engineering and oxygen vacancy regulation for boosting photocatalytic activity","authors":"Jiayu Gu ,&nbsp;Mingzhou Wu ,&nbsp;Linlin Wang ,&nbsp;Fengling Liu ,&nbsp;Suhao He ,&nbsp;Minrui Ding ,&nbsp;Yuye Yao ,&nbsp;Neng Tao ,&nbsp;Haitao Sha ,&nbsp;Zhaobing Guo ,&nbsp;Huimin Zhou ,&nbsp;Pin Zhou ,&nbsp;Pengxiang Qiu","doi":"10.1016/j.molstruc.2025.142775","DOIUrl":"10.1016/j.molstruc.2025.142775","url":null,"abstract":"<div><div>Photocatalyst modification by energy level engineering is crucial for efficient free radical generation. Here, a novel strategy was employed to construct bromine-doped Bi₂MoO₆ (BMO-Br) followed by an in-situ approach using Cetyltrimethylammonium bromide (CTAB) as the bromine (Br) precursor. The Br doping effectively modulated the energy band, increasing the oxygen vacancy concentration in Bi₂MoO₆. The modification significantly enhanced photoinduced charge separation and active free radical generation, leading to superior photocatalytic performance. The photocatalytic bacteriostatic and sulfamethazine (SM) degradation efficiency over BMO-Br-4 reached 100 % and 70 % within 60 min and 150 min, respectively. This work highlighted a facile yet effective strategy for tailoring the photocatalyst properties, demonstrating promising potential for various photocatalytic applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142775"},"PeriodicalIF":4.0,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168128","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}