Journal of Molecular Structure最新文献

{"title":"Bi2O3/BiOX (X=F, Cl, Br or I) multifunctional heterojunctions type for efficient polluted water remediation","authors":"A.L. Ruiz-Castillo ,&nbsp;Brenda Acosta Ruelas ,&nbsp;Eduardo Arenas Sánchez ,&nbsp;Elena Smolentseva ,&nbsp;C.E. Niño González ,&nbsp;M.A. Urbano-Peña ,&nbsp;F. Ruiz","doi":"10.1016/j.molstruc.2025.145090","DOIUrl":"10.1016/j.molstruc.2025.145090","url":null,"abstract":"<div><div>Water pollution by persistent organic contaminants requires multifunctional materials capable of removing diverse pollutants by multiple processes. This study provides a systematic comparison of Bi₂O₃/BiOX (where X is F, Cl, Br, or I) heterojunctions across the entire halide series, which is scarcely reported. The role of the halogen identity on the structure-function relationship is highlighted. Bi₂O₃/BiOX heterojunctions were synthesized via a solvothermal method through in-situ modification of bismuth oxide (Bi₂O₃), with corresponding halide salts. The resulting materials were characterized using scanning and transmission electron microscopy (SEM and TEM), X-ray diffraction (XRD), nitrogen physisorption, Fourier-transformed infrared (FTIR), Raman and UV-Vis diffuse reflectance spectroscopies (DRS). Their multifunctionality was evaluated through methylene blue (MB) adsorption, caffeine photodegradation in aqueous solutions and catalytic 4-nitrophenol (4-NP) reduction. Clear differences in photocatalytic oxidation rates were observed across the series, with Bi₂O₃/BiOBr exhibiting the best performance, achieving 98% MB removal within 50 minutes, and caffeine degradation efficiencies of 81% under UV and 53% under visible light. Scavenger experiments identified photogenerated holes (h⁺) and superoxide radical (·O₂⁻) as the primary reactive species involved in the degradation process. Incorporation of silver nanoparticles (Ag, 0.25wt%) onto Bi₂O₃/BiOBr further improved the photodegradation of caffeine to 92% under UV and 68% under visible light and enabled efficient catalytic reduction of 4-NP with an apparent reaction rate constant (<em>k_app</em>) of 0.049 min⁻¹. Reusability tests showed a significant decrease in catalytic activity (TOF drop &gt;70% after two cycles), attributed to active site blocking by 4-AP, partial Ag leaching, and nanoparticle agglomeration.</div><div>This study establishes Bi₂O₃/BiOBr as the most efficient heterojunction within the BiOX series and demonstrates that Ag modification not only enhances photocatalysis but also enables catalytic reduction reactions. These findings demonstrate the heterojunctions' multifunctionality and highlight their strong potential for wastewater treatment applications, offering new insights for the rational design of multifunctional photocatalysts for wastewater treatment.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145090"},"PeriodicalIF":4.7,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145771868","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 mitochondria targeting near-infrared fluorescent probe for specific visualization of toxic hydrazine in aqueous environments, live cells and zebrafish","authors":"Jing Liu ,&nbsp;Jianhua Wang ,&nbsp;Xiaolu Hou ,&nbsp;Zhenming Dong ,&nbsp;Yu Wang ,&nbsp;Shaomin Shuang","doi":"10.1016/j.molstruc.2025.145083","DOIUrl":"10.1016/j.molstruc.2025.145083","url":null,"abstract":"<div><div>Based on the hemicyanine fluorescent dye scaffold, a novel hydrazine-sensitive luminescent probe, CY-Br, was developed by introducing a 4-bromobutyric acid functional moiety as the responsive group. The nucleophilic attack of hydrazine triggers the elimination of the 4-bromobutyrate group from CY-Br to yield the corresponding phenol product (CY-OH), thereby promoting the intramolecular charge transfer (ICT) process and consequently giving rise to pronounced optical signal alterations (red-shifted UV absorption spectrum and amplified fluorescence emission). CY-Br demonstrates several notable advantages, comprising near-infrared luminescence at 730 nm, a fast response time of 40 s, superior selectivity and sensitivity (detection limit of 16.2 nM), as well as precise mitochondria targeting capability. The response mechanism was investigated employing nuclear magnetic titration and mass spectrometry techniques, with subsequent validation through theoretical computational analysis. CY-Br-coated paper strips were developed as a portable and efficient sensing platform for hydrazine detection. Furthermore, CY-Br exhibited remarkable efficacy in fluorescence imaging of both exogenous and endogenous hydrazine in live cellular and zebrafish models. By employing CY-Br, the in situ visualization of drug-induced hydrazine release within live cells and zebrafish has been achieved.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145083"},"PeriodicalIF":4.7,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145771896","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":"Molecular conformation induced fluorescence polymorphism and reversible switching in a phenothiazine-based fluorophore","authors":"Sasikala Ravi ,&nbsp;R. Rameshbabu Priyadharsan ,&nbsp;Subramanian Karthikeyan ,&nbsp;Mehboobali Pannipara ,&nbsp;Abdullah G. Al-Sehemi ,&nbsp;Dohyun Moon ,&nbsp;Savarimuthu Philip Anthony","doi":"10.1016/j.molstruc.2025.145092","DOIUrl":"10.1016/j.molstruc.2025.145092","url":null,"abstract":"<div><div>A phenothiazine based 4-(5,5-dioxido-10H-phenothiazin-10-yl)benzoic acid (Pz-C) fluorophore with carboxylic acid functional group was synthesized and investigated the solid-state structural assembly and fluorescence. Crystallization of Pz-C from CHCl₃ and CH₃OH produced polymorphs (Pz-C-CHCl₃, Pz-C-CH₃OH) and exhibited tunable fluorescence. Pz-C- CHCl₃ and Pz-C-CH₃OH showed solid-state fluorescence at 425 and 404 nm, respectively. Pz-C displayed highly twisted molecular conformation (right angle orientation between phenothiazine and benzene carboxylic acid unit) in the crystal lattice of both the polymorphs. The asymmetric unit of Pz-C-CHCl₃ consist of a single molecule whereas Pz-C-CH₃OH contains four molecules with different conformations. The confirmational twist significantly influenced the fluorescence properties of Pz-C. A relatively in plane bonding between phenothiazine nitrogen and benzoic acid carbon in Pz-C-CHCl₃ showed lower optical band gap compared to other structures. Pz-C-CH₃OH displayed mechanical pressure induced reversible fluorescence switching. The crystals showed red shifting of emission from 404 to 413 nm and reversed to initial state by heating, solvent exposure and with time. In contrast, crushing of Pz-C-CHCl₃ blue shifted the emission from 425 to 408 nm, which was further blue shifted to 400 nm by heating and 391 nm with time. Powder X-ray diffractogram (PXRD) studies indicated the transformation of Pz-C-CHCl₃ to Pz-C-CH₃OH polymorph upon heating. The comparison of polymorphs solid-state fluorescence and optical band gap obtained for different molecular conformation from the theoretical calculation revealed that the crushing induced molecular planarization and reversal with time or other stimuli could be responsible for fluorescence switching. Thus, the present work elucidated the role of conformational twist in the crystal lattice for tuning and switching the solid-state fluorescence.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145092"},"PeriodicalIF":4.7,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145771866","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 green, deep eutectic solvent mediated one-pot synthesis, characterisation, molecular docking studies, and antitubercular activities of dihydropyrimido[4,5-b]naphthyridine derivatives","authors":"Bhavana G. Polke ,&nbsp;Savan Rashankar ,&nbsp;Rohini Suradkar ,&nbsp;Machhindra K. Lande ,&nbsp;Mohd Aslam ,&nbsp;Prashant Singh ,&nbsp;Jyothi Kumari ,&nbsp;Dharmarajan Sriram ,&nbsp;Giribala M. Bondle","doi":"10.1016/j.molstruc.2025.145078","DOIUrl":"10.1016/j.molstruc.2025.145078","url":null,"abstract":"<div><div>A novel anti-TB active synthesis of dihydropyrimido[4,5-<em>b</em>]naphthyridine (4a-t) compounds via a multicomponent reaction between aromatic aldehyde, barbituric acid linked with 5-methylpyridin-2-amine using DES (20 mol%) catalyst. The prepared compounds were tested against <em>Mycobacterium tuberculosis</em> strain (H37Rv) by using the standard MABA (Microplate Alamar blue assay) method. Among the tested compounds, <strong>4o</strong> exhibit the highest whereas <strong>4p, 4q</strong> and <strong>4s</strong> shows modest activity within the series against Mycobacterium tuberculosis H37Rv; although they remain less potent than standard drugs isoniazid and rifampicin. Compound <strong>4o</strong> shows moderate anti-TB activity with an MIC value of 12.5 µg/mL. The structural elucidation of novel compounds has been done by ¹H NMR, ¹³C NMR, FT-IR and Mass spectroscopy. The molecular docking studies present binding affinities of compounds <strong>4a</strong> to <strong>4t</strong> with two target proteins, the compounds <strong>4d, 4f, 4l</strong> and <strong>4n, 4o, 4p, 4q</strong> form stable interactions with 4O2B (Tubulin-Colchicine complex) and 4TZK (Mycobacterium tuberculosis enoyl reductase - InhA) respectively, including hydrogen bonding with favourable interaction in the tubulin binding site. Furthermore, the DFT approach with B3LYP/6–311G(d,p) basis set was used to assess their stability and reactivity of derivatives. The findings suggest that it serves as a promising framework for the creation of new antitubercular drugs. HOMO-LUMO band gap energy and MEP plot blue and red region proposes the 4i, 4 m, 4n, 4o, 4p, 4q, 4 s and 4t derivatives are more biologically potent molecules.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1356 ","pages":"Article 145078"},"PeriodicalIF":4.7,"publicationDate":"2025-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145771898","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":"Supramolecular cocrystal hydrates of palmatine hydrochloride for sustained release and potentiated antibacterial activity","authors":"Zilin Wang ,&nbsp;Yinghui Wang ,&nbsp;Qiuxiang Yin ,&nbsp;Yuntian Xiao ,&nbsp;Li Xiao","doi":"10.1016/j.molstruc.2025.145046","DOIUrl":"10.1016/j.molstruc.2025.145046","url":null,"abstract":"<div><div>Palmatine hydrochloride (PMTCl), a natural isoquinoline alkaloid with broad-spectrum antibacterial activity, faces two major pharmaceutical challenges: high hygroscopicity and rapid dissolution, both of which limit its clinical formulation and stability. Here, we report the design and characterization of two supramolecular cocrystal hydrates of PMTCl with cinnamic acid and vanillic acid, synthesized via a solvent-free mechanochemical approach. These cocrystals exhibit significantly modulated release kinetics, as confirmed by dissolution studies, with molecular dynamics simulations attributing the sustained-release behavior to an enhanced network of diverse and stronger non-covalent interactions. Dynamic vapor sorption analysis demonstrated a substantial improvement in moisture resistance, with the PMTCl-vanillic acid cocrystal achieving a 48.43 % reduction in water uptake. Antibacterial assays revealed markedly increased activity against <em>Escherichia coli</em> and <em>Staphylococcus aureus</em>, alongside effective disruption of bacterial biofilms and observable morphological damage. Importantly, cytotoxicity studies in L929 and RAW264.7 cell lines confirmed improved biocompatibility relative to the parent compound. These results underscore the utility of supramolecular cocrystal engineering in enhancing both the physicochemical stability and therapeutic performance of antimicrobial agents, offering a promising strategy for the development of new PMTCl-based formulations.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1355 ","pages":"Article 145046"},"PeriodicalIF":4.7,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735151","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":"Cuprophilic interaction-driven structural diversity in three copper(I) cyanide complexes from acetonitrile C–C bond cleavage","authors":"Xi Liu,&nbsp;Wen-Xiu Yu,&nbsp;Yun-Fei Jian,&nbsp;Xiao-Lin Liu,&nbsp;Lin Tang","doi":"10.1016/j.molstruc.2025.145052","DOIUrl":"10.1016/j.molstruc.2025.145052","url":null,"abstract":"<div><div>As a special driving force in the crystal packing of coordination polymers, cuprophilic interaction has received great interests for the increase of dimensionality or the enrichment of topology. Through elaborate selection of cuprous halides to modulate competitive coordination and dissolution equilibria, and acetonitrile as a in situ cyanide source, three novel complexes, namely [Cu₂(CN)₂(Hbpt)]·CH₃CN·2H₂O (<strong>1</strong>), [Cu₂(CN)₂(Hbpt)][Cu(CN)]₂ (<strong>2</strong>), and [Cu₂(CN)₂(Hbpt)][Cu(CN)]₃ (<strong>3</strong>) (Hbpt = 3,5-bis(4-pyridyl)-1H-1,2,4-triazol), were successfully synthesized, which give a special example to verify the roles of coprophilic interaction in the construction of complexes. Single-crystal X-ray diffraction analyses reveal that complex <strong>1</strong> exhibits a two-dimensional (2D) layer structure, while complex <strong>2</strong> and <strong>3</strong> display special 2D + 1D and 2D + 1D +1D structures respectively. Their structural diversity is primarily driven by significant ligand-unsupported cuprophilic interactions, which serve as a key supramolecular force in assembling higher-dimensional frameworks from 2D components. Photoluminescence studies and DFT calculations indicate that the emissions originate from metal-to-ligand (MLCT) or the coupling of MLCT and ligand-to-ligand charge transfers (LLCT), with the copper(I) centers and Hbpt ligands playing dominant roles. Crucially, we decouple the structural and photophysical roles of cuprophilic interactions, showing that while they are potent in directing the self-assembly of complex architectures, they exert only a limited influence on the luminescence properties. This study provides fundamental insights into the dual nature of cuprophilic interactions and offers a green pathway for designing advanced copper(I) cyanide-based materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1355 ","pages":"Article 145052"},"PeriodicalIF":4.7,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735480","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":"Structure and properties of volatile sodium complexes and Na-Ni heteroleptic complexes with bulky beta-diketonates","authors":"Taisiya S. Sukhikh,&nbsp;Samara Urkasym kyzy,&nbsp;Ilya V. Korolkov,&nbsp;Vladislav V. Krisyuk","doi":"10.1016/j.molstruc.2025.145058","DOIUrl":"10.1016/j.molstruc.2025.145058","url":null,"abstract":"<div><div>Crystal structure of volatile sodium beta-diketonates with bulky ligands tmhd and mtmhd was studied by X-ray diffraction (tmhd= 2,2,6,6-tetramethyl-heptane-3,5-dionate; mtmhd= 2,2-dimethyl-6‑methoxy-6-methyl-heptane-3,5-dionate. Na(tmhd) (<strong>1</strong>) was established to be polymeric in solid state, featuring highly coordination-deficient environment of Na atoms by O atoms with the coordination number amounting to 4 and 5. Methoxy-substituted analog Na(mtmhd) (<strong>2</strong>) forms crystals comprising hexanuclear molecules with all oxygen atoms engaged in coordination with sodium atoms. The thermal properties of the compounds were studied by vacuum sublimation and TGA. Heterometallic Na-Ni complexes were prepared by cocrystallisation of the sodium complexes with Ni(SB), where SB: acacen = <em>N,N’</em>-ethylenebis(acetylacetoniminate), CH₃acacen = <em>N,N’-</em>propylenebis(acetylacetoniminate). [Ni(acacen)Na(tmhd)]₂ (<strong>3</strong>) and [(Ni(CH₃acacen))₂(Na(tmhd))₃] (<strong>4</strong>) were isolated and their crystal structure was determined by X-ray diffraction. It was established that compounds <strong>3</strong> and <strong>4</strong> are volatile and sublime when heated in vacuum. Preliminary results of chemical vapour deposition of Na-Ni-O films using <strong>3</strong> are discussed.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1355 ","pages":"Article 145058"},"PeriodicalIF":4.7,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735145","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":"Triazole-functionalized organosilane: A selective chemosensor for vanadium (III) with DFT analysis and in silico evaluation against leukemia","authors":"Gurjaspreet Singh ,&nbsp;Mithun Mithun ,&nbsp;Amanpreet Singh ,&nbsp;Devina Sharma ,&nbsp;Komal Komal ,&nbsp;Anu Radha ,&nbsp;Parul Parul ,&nbsp;Manraj Singh ,&nbsp;Monika Dalal","doi":"10.1016/j.molstruc.2025.145059","DOIUrl":"10.1016/j.molstruc.2025.145059","url":null,"abstract":"<div><div>Heavy metal ions have become a major environmental threat due to their persistence, toxicity, and bioaccumulation. The design of highly selective and sensitive chemosensors for their detection is therefore essential for applications in environmental monitoring, industrial quality assurance, and public health protection. In this study, a new triazole-functionalized organosilane (<strong>L</strong>) was designed and synthesized using a click chemistry approach, and its structure was thoroughly characterized by ¹H and ¹³C NMR, FT-IR, and mass spectrometry. Spectroscopic evaluations of <strong>L</strong> using UV–Visible and fluorescence methods demonstrated its excellent selectivity for V(III) over other tested metal ions. The detection limits for V(III) were determined to be 6.1 × 10⁻⁸ M via absorption spectroscopy and 4.8 × 10⁻⁹ M via emission spectroscopy. Job’s plot analysis established a 1:1 binding stoichiometry between <strong>L</strong> and V(III). To analyze the interaction between <strong>L</strong> and V(III), spectroscopic techniques including ¹H NMR, FT-IR, and mass spectrometry were employed. DFT calculations and MEP analysis were conducted to provide theoretical insights into the binding behavior of <strong>L</strong> with V(III). Furthermore, molecular docking with the ABL1 kinase protein yielded significant results, showing a binding energy of -10.29 kcal/mol. The findings indicate that <strong>L</strong> exhibits significant potential as an effective chemosensor as well as a promising antileukemic agent.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1355 ","pages":"Article 145059"},"PeriodicalIF":4.7,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735481","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":"Structural Characterization of Zn-MOF and Its Derived OVs-ZnO: Enhanced visible-light photocatalytic degradation for Tetracycline","authors":"Feng Li ,&nbsp;Ying Huang ,&nbsp;Tong-Wei Zhang ,&nbsp;Wei Lu ,&nbsp;Chuan-Ze Zhong ,&nbsp;Lian-Sheng Cui ,&nbsp;Peng-Fei Yao","doi":"10.1016/j.molstruc.2025.145042","DOIUrl":"10.1016/j.molstruc.2025.145042","url":null,"abstract":"<div><div>A Zn-based metal-organic framework (Zn-MOF) with a two-dimensional structure was successfully constructed via a solvothermal method. X-ray single-crystal diffraction analysis shows that Zn-MOF crystallizes in the monoclinic system with the <em>P</em>2₁/<em>c</em> space group. The Zn²⁺ ions exhibit a four-coordinated tetrahedral configuration, forming a uninodal 4-connected tetragonal two-dimensional framework with the point symbol {4^⁴·6^²}. First-principles calculations reveal that Zn-MOF is an indirect band-gap compound with a band gap of 2.64 eV, which is mainly determined by the bpydb²⁻ anionic units. Thermogravimetric (TG) analysis indicates that Zn-MOF undergoes major weight loss in the range of 395–490 °C. Therefore, ZnO with different concentrations of oxygen vacancies (OVs-ZnO) was prepared by mixing Zn-MOF with different masses of glucose and calcining the mixture at 500 °C. X-ray diffraction (XRD) and transmission electron microscopy (TEM) results confirm that the main component of the calcined samples is ZnO. Electron paramagnetic resonance (EPR) analysis shows the presence of oxygen vacancies (OVs) on the surface of the prepared ZnO samples. Ultraviolet-visible diffuse reflectance spectroscopy (UV–vis DRS) analysis indicates that the band gap widths (E_g) of Zn-MOF and OVs-ZnO are 2.68 eV, 2.55 eV, 2.29 eV, 2.07 eV and 1.76 eV, respectively. Electrochemical impedance spectroscopy (EIS) and photocurrent (PCR) measurements demonstrate that OVs-ZnO (after calcination) is more favorable for the separation of photogenerated electron-hole pairs than Zn-MOF. Photocatalytic degradation experiments show that within 60 min, the photocatalytic degradation rate of TC by OVs-ZnO is significantly higher than that by Zn-MOF; in particular, the degradation rate of TC by OVs-ZnO-4 can reach over 90 %. Radical trapping experiments reveal that h⁺, ·OH and ·O₂⁻ are all involved in the photocatalytic degradation process of TC, with ·OH being the key reactive species.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1355 ","pages":"Article 145042"},"PeriodicalIF":4.7,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735479","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 and structure-activity relationship study of highly distorted phenanthrimidazole molecules","authors":"Kexuan Li ,&nbsp;Xiao Song ,&nbsp;Jinhu Yuan ,&nbsp;Yongliang Liu ,&nbsp;Qianqian Zhao ,&nbsp;Xiaoyan Chi ,&nbsp;Zhongchen Yang ,&nbsp;Shengbo Zhu","doi":"10.1016/j.molstruc.2025.145041","DOIUrl":"10.1016/j.molstruc.2025.145041","url":null,"abstract":"<div><div>Designing efficient deep-blue fluorescent molecules remains a challenge. Achieving molecules with spatial configurations and excellent photophysical properties remains an enduring challenge. Here, four highly twisted molecules are reported, where acridine serves as the donor and phenanthrimidazole acts as the acceptor. Theoretical calculations reveal that the donor portion of four molecules exhibit nearly orthogonal angles. To validate their structure-activity relationships, rigid fluorene groups are introduced at the tail end. These molecules are theoretically and experimentally confirmed to possess hybridized local and charge transfer (HLCT) properties. A comprehensive investigation of the relationships between different molecules is conducted. Notably, <strong>MeACFy</strong> and <strong>TfACFy</strong> demonstrate outstanding photophysical and thermal properties, making them promising candidates for blue organic light-emitting diodes (OLEDs).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1355 ","pages":"Article 145041"},"PeriodicalIF":4.7,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735457","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}