Journal of Molecular Structure最新文献

{"title":"Synthesis and structure of a 3-fold Interpenetrated bifunctional Co-MOF for efficient photocatalytic degradation of safranin T and adsorptive removal of methyl orange","authors":"Xingxin Bai ,&nbsp;Min Fan ,&nbsp;Weiping Wu ,&nbsp;Jiao He ,&nbsp;Chenglong Deng ,&nbsp;Yu Wu ,&nbsp;Yizhou Zhan","doi":"10.1016/j.molstruc.2025.144248","DOIUrl":"10.1016/j.molstruc.2025.144248","url":null,"abstract":"<div><div>This study reports the solvothermal synthesis of a novel Co(II)-based metal-organic framework, namely [Co(L)(bibp)·0.5H₂O]n, constructed from 4′-(4-carboxylphenoxy)-4-biphenyl carboxylic acid (H₂L) and 4,4′-bis(imidazolyl)biphenyl (bibp), which displays an uncommon three-dimensional 3-fold interpenetrated framework based on 6⁵·8 topology. The structural characteristic and stability of Co-MOF were characterized by SCXRD, PXRD, FT-IR, TGA, SEM, BET and UV-vis DRS. The obtained Co-MOF demonstrates excellent stability and dual functionality for the removal of organic dye pollutants via adsorption and photocatalysis. It exhibited outstanding selective adsorption performance for the anionic dye methyl orange (MO), with a high capacity of 208.1 mg·g^-1. The adsorption process, which was optimized by examining kinetics, isotherms, and thermodynamics, was found to be spontaneous and predominantly physical, following the pseudo-first-order and Langmuir models. Furthermore, Co-MOF possessed remarkable photocatalytic activity for degrading the cationic dye safranine T (ST), achieving 98.67 % degradation within 80 min under UV light and maintaining high efficiency over multiple cycles. Radical trapping experiments identified superoxide radicals (·O₂_^-) as the primary active species. This work confirms that the designed Co-MOF is a robust and multifunctional material capable of integrating both adsorption and photodegradation for the efficient remediation of complex wastewater.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144248"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269848","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":"Design, synthesis and characterization of a novel chalcone derivative crystal with high second harmonic generation efficiency","authors":"Kaiwen Hu ,&nbsp;Yumeng Zhai ,&nbsp;Jinkang Ma ,&nbsp;Fanghao Xuan ,&nbsp;Yaqi Qin ,&nbsp;Xiaoyu Feng ,&nbsp;Lifeng Cao ,&nbsp;Dongwei Zhai ,&nbsp;Bing Teng","doi":"10.1016/j.molstruc.2025.144256","DOIUrl":"10.1016/j.molstruc.2025.144256","url":null,"abstract":"<div><div>This paper reports the design, synthesis, and performance study of a novel chalcone derivative crystal, NPPD ((2E,4E)-1-(3-nitrophenyl)-5-phenylpent-2, 4-diene-1-one). By introducing a strong electron acceptor (nitro group) and extending the conjugated bridge (increasing the number of C=C double bonds), NPPD exhibits significant nonlinear optical properties. The space group of NPPD is <em>P</em>2₁2₁2₁, which belongs to the orthorhombic crystal system. Theoretical calculations show that the first hyperpolarizability (<em>β</em>) of NPPD is as high as 56.23 × 10⁻³⁰ esu. The second-order harmonic generation (SHG) intensity of NPPD was experimentally measured to be 25 times that of the KDP crystal. Furthermore, NPPD has a light transmittance of 98.62 % within the wavelength range of 800-1600 nm. The optical bandwidth calculated from the absorption curve is 2.67 eV. NPPD also has good thermal stability (initial decomposition temperature 197.86 °C). These excellent properties indicate the potential application of NPPD as a high-performance nonlinear optical material.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144256"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270632","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":"Novel galactomannan-based hydrogels for enhanced stability and controlled release of insulin and erythropoietin: A promising approach in drug delivery systems","authors":"Meghana Taraviya ,&nbsp;Bhakti Patel ,&nbsp;Ridhdhi Thanki ,&nbsp;Gautam Priyadarshi ,&nbsp;Palak Mehta ,&nbsp;Vibhakar Chowdhary ,&nbsp;Sheena Jobin Alooparampil ,&nbsp;Kamalesh Prashad ,&nbsp;Sherzodbek Tashbaev ,&nbsp;Gulomov Gafurjon Shavkatbek Ugli ,&nbsp;Ashish Patel ,&nbsp;Dipak Kumar Sahoo ,&nbsp;Jigna G. Tank","doi":"10.1016/j.molstruc.2025.144238","DOIUrl":"10.1016/j.molstruc.2025.144238","url":null,"abstract":"<div><div>The current study focused on the hydrogel-forming capabilities of polysaccharides extracted from the endosperm of four Caesalpiniaceae seed varieties. Research has uncovered differences in the physicochemical attributes of the resulting hydrogels. The hydrogel formed from the polysaccharide of <em>Senna alexandrina</em> L. (SA) was a thin watery gel, whereas those from <em>Cassia fistula</em> L. (CF), and from two varieties of <em>Caesalpinia pulcherima</em> L. (orange (OC) and yellow (YC)) were thick. The X-ray diffraction (XRD) and Fourier transform infrared (FTIR) analyses confirmed the polymerization with the crosslinking agents, and the differences in the porous morphology of each hydrogel were evident. Rheological studies of hydrogels (SA, CF, OC, and YC) revealed a weak, flexible network structure and behaved as a dilatant shear-thinning fluid. An OC and YC demonstrated higher yield stress compared to SA and CF. The XRD and FTIR analyses of hydrogels containing insulin and erythropoietin confirmed structural stability, amorphous distribution, and drug entrapment up to 91 % and 54 % respectively. The controlled release of insulin and erythropoietin from each hydrogel over 120 h was evaluated in vitro using the Korsmeyer-Peppas model. These results indicate that galactomannan-based hydrogels are a promising approach for the controlled drug delivery of insulin and erythropoietin.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144238"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270635","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":"Exploration of dinuclear systems towards catechol oxidase activity with a novel unsymmetric triazole based bis-bidentate ligand","authors":"Arabinda Muley,&nbsp;Anushka Verma,&nbsp;Sadananda Kumbhakar,&nbsp;Tanmay Mondal,&nbsp;Somnath Maji","doi":"10.1016/j.molstruc.2025.144235","DOIUrl":"10.1016/j.molstruc.2025.144235","url":null,"abstract":"<div><div>The design and synthesis of a novel asymmetric triazole-based ligand <strong>L¹ (</strong><em>N</em>-methyl-3,5-di(pyridin-2-yl)-4H-1,2,4-triazol-4-amine), on which the systematic tuning gave rise to its bisbidentate nature. Corresponding cobalt(II) and nickel(II) complexes ([Co₂(<strong>L¹</strong>)₂(OH₂)₄]Cl₄; [<strong>1</strong>](Cl)₄ and [Ni₂(<strong>L¹</strong>)₂(OH₂)₄]Cl₄; [<strong>2</strong>](Cl)₄) were synthesized with axial labile aqua molecules for easier susceptibility towards adduct formation. The arrangement of their molecular framework with robust <strong>L¹</strong> has been kept planar without the monodentate ligands, which provided reduced steric hindrance for substrate attachment as evident from single crystal X-ray diffraction of [<strong>2</strong>](Cl)₄. 3,5-ditertbutyl catechol was subjected to oxidation in the presence of catalytic amounts of the complexes, and from the spectrophotometric plots, production of the oxidized product (3,5-ditertbutyl quinone) is confirmed. Further kinetic analysis yielded their turnover numbers (<em>k_cat</em> values) to be 237 h⁻¹ &amp; 327 h⁻¹ respectively. EPR investigations and mass spectroscopy have been performed, and a plausible mechanism has been established from the fragmented molecular peaks of complex-substrate adducts. This study gives insights into choosing suitable ligands for metal ligand cooperativity.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144235"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145271221","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":"One-step synthesis of carbon nitride catalyzed by trace ferric salt for methylene blue photodegradation: the effect of anionic media","authors":"Yongjuan Wu ,&nbsp;Huihui Zhang ,&nbsp;Yuxuan Du ,&nbsp;Bo Liu ,&nbsp;Mina Zhao ,&nbsp;Lianqing Li","doi":"10.1016/j.molstruc.2025.144250","DOIUrl":"10.1016/j.molstruc.2025.144250","url":null,"abstract":"<div><div>Herein, a facile one-step method was developed to achieve the Fe₂O₃-doped graphitic carbon nitride (CN) using KCl/NaCl eutectic salts as the high temperature solvent and urea as the starting material in the presence of trace ferric salt. The results indicated that trace ferric salt catalyzed the formation of CN with a noticeably enhanced yield. The anionic media⁻paired to Fe³⁺, i.e. NO₃⁻, SO₄²⁻ or Cl⁻, has an important influence on the element wt. %, C/N mole ratio, band gap energy and photocatalytic performance of CN. CN-FN, prepared by the catalysis of Fe(NO₃)₃·9H₂O, owns a triazinimide (TI) structural unit (C₃N₃) with a band gap energy of 2.03 eV, high oxygen content of 5.33 wt.%. CN-FS and CN-FC, fabricated by the catalysis of Fe₂(SO₄)₃ and FeCl₃·6H₂O, respectively, tend to form a higher nitrogen content of carbon-nitrogen materials such as C₆N₇ and C₄N₆ and a lower oxygen content of 0.42 and 0.81 wt.%. The adsorption-photodegradation performance of CN-FN for methylene blue (MB) is obviously superior to that of CN-FS or CN-FC due to the remarkably structural differences among them. The reactive species studies indicate that the photo-generated holes and ¹O₂ are primary active species for MB degradation. The present work may provide a new insight for design of efficient polymeric materials toward practical applications in environment and energy chemistry.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144250"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145271217","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":"New organic salts of the antihypertensive drug hydralazine and their enhanced properties","authors":"Ming-Hui Qi,&nbsp;Zhe Jin,&nbsp;Minghuang Hong,&nbsp;Bin Zhu,&nbsp;Guo-Bin Ren","doi":"10.1016/j.molstruc.2025.144232","DOIUrl":"10.1016/j.molstruc.2025.144232","url":null,"abstract":"<div><div>Hydralazine (HDZ), a vasodilator widely used for the treatment of hypertension, has recently gained renewed attention due to its emerging pharmacological activities, including demethylation and antioxidant effects. Despite its decades-long history, HDZ has been commercialized exclusively in the form of hydralazine hydrochloride, which suffers from limitations such as low permeability and poor bioavailability. In this study, six novel salts of HDZ were synthesized and characterized to explore their potential as superior solid forms with improved physicochemical properties for hypertension treatment or other applications. Comprehensive analyses, including single-crystal X-ray diffraction (SCXRD), powder X-ray diffraction (PXRD), and thermal analysis, were performed to confirm the structures and properties of these salts. Additionally, their equilibrium solubility, intrinsic dissolution rates, and oil-water partition coefficients were evaluated. Among the new salts, HDZ-OA and HDZ-PA demonstrated significantly higher solubility and dissolution rates compared to hydralazine hydrochloride, while HDZ-MA and HDZ-GA exhibited superior lipophilicity. These findings suggest that the newly developed salts offer promising potential as improved solid forms of HDZ.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144232"},"PeriodicalIF":4.7,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145271222","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":"Wide-bandgap molecular ferroelectric with thermally switchable dielectric and NLO responses from non-chiral design","authors":"Duo-Fu Li,&nbsp;Jia-Wei Chen,&nbsp;Shu-Han Lin,&nbsp;Cheng Chen,&nbsp;Hai-Bing Zhao,&nbsp;Yan Sui","doi":"10.1016/j.molstruc.2025.144233","DOIUrl":"10.1016/j.molstruc.2025.144233","url":null,"abstract":"<div><div>Molecular ferroelectrics that combine switchable dielectric and nonlinear optical (NLO) properties hold great promise for next-generation flexible and wearable optoelectronic devices. However, their development is often hindered by the reliance on expensive chiral precursors and limited thin-film processability. In this study, we report the rational design of a flexible organic molecular ferroelectric, chloroethyltrimethylammonium fluoroborate ([CETMA][BF₄]), using low-cost non-chiral precursors and a fluoroborate anion strategy. This compound features a wide bandgap of 4.73 eV and undergoes a thermally reversible first-order phase transition at 352 K (ΔS = 21.83 J mol⁻¹ K⁻¹), enabling dual switching of both dielectric and NLO responses. The transition involves symmetry breaking between the polar phase <em>Cmc</em>2₁ (SHG response: 0.5×KDP; dielectric constant ε′ = 5) and the centrosymmetric phase <em>P</em>6₃/<em>mmc</em> (SHG: 0; ε′ = 10), accompanied by broad optical transparency across the 300–2500 nm range. The material exhibits a notable spontaneous polarization (<em>P</em>ₛ) of 17.57 μC/cm² and demonstrates a superior combination of wide bandgap and high transparency, outperforming many classical ferroelectric materials. This work provides a feasible design strategy for developing high-performance metal-free ferroelectrics with enhanced integrability and functionality for modern optoelectronic applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144233"},"PeriodicalIF":4.7,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145222865","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 and Theoretical Elucidation of Acylthiourea Derivatives with Antioxidant and Low-Toxicity Profiles","authors":"Adriana Castro Pinheiro ,&nbsp;Ana Paula Bonato Wille ,&nbsp;Ianka Jacondino Nunes ,&nbsp;Wesley Vieira Ferreira ,&nbsp;Alecia Ferreira da Silva ,&nbsp;Ravi Kumar Kapavarapu ,&nbsp;Renieidy Flávia Clemente Dias ,&nbsp;Rául Ramos Cairo ,&nbsp;Ana María Plutín Stevens ,&nbsp;Jenifer Saffi ,&nbsp;Vanessa Macedo Esteves da Rocha ,&nbsp;Ethel Antunes Wilhelm","doi":"10.1016/j.molstruc.2025.144242","DOIUrl":"10.1016/j.molstruc.2025.144242","url":null,"abstract":"<div><div>Acylthiourea derivatives, <em>N</em>-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (<strong>1</strong>) and <em>N</em>-(pyrimidin-2-ylcarbamothioyl)benzamide (<strong>2</strong>) were prepared and characterized. Electronic structures of compounds <strong>1</strong> and <strong>2</strong> were optimized by employing density functional theory (DFT) calculations under gas phase conditions. Molecular properties such as HOMO-LUMO energy, chemical reactivity descriptors, and molecular electrostatic potential (MEP) were calculated using the BP86 method and the def2-TZVP basis set. <em>In silico</em> ADME/Tox profile analyses were performed on compounds using the web tools SwissADME and pkCSM webserver. The radical scavenger activity of <strong>1</strong> and <strong>2</strong> was determined by <em>in vitro</em> assays such as DPPH and ABTS⁺ scavenger activities. These compounds exhibit significant radical scavenger potential in the ABTS assay, demonstrating superior activity to the reference antioxidant Trolox. In the V79 cell line, the inhibitory effects of compounds <strong>1</strong> and <strong>2</strong> were negligible within the tested dose range and did not result in significant DNA damage. The acute toxicity of compounds was also evaluated in mice. A single administration of compounds <strong>1</strong> and <strong>2</strong> (50 mg/kg and 300 mg/kg) did not cause mortality, behavioral alterations, or significant changes in liver and kidney biomarkers in mice. At the same time, oxidative stress parameters were modulated dose- and tissue-dependent. Compound <strong>1</strong> increased catalase activity in the liver without inducing oxidative damage, whereas compound <strong>2</strong>, at 300 mg/kg, elevated lipid peroxidation in the kidneys and altered catalase activity in both kidney and brain tissues, suggesting a tissue-specific redox response. Docking simulations revealed a high binding affinity of the compounds to key antioxidant enzymes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144242"},"PeriodicalIF":4.7,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145271223","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":"Anionic ligands tune the structure and bioactivity of nickel(II)-albendazole complexes","authors":"Abd El-Motaleb M. Ramadan ,&nbsp;Mohamed M. Ibrahim ,&nbsp;Shaban Y. Shaban ,&nbsp;Reham Wagdy ,&nbsp;Mohamed I. Ayad ,&nbsp;Mahmode G. Salem ,&nbsp;Ahmed M. Fathy","doi":"10.1016/j.molstruc.2025.144230","DOIUrl":"10.1016/j.molstruc.2025.144230","url":null,"abstract":"<div><div>Two novel ternary nickel(II) complexes with albendazole (L), [NiL₂Cl₂] and [NiL(NO₃)₂]·2H₂O, were synthesized and characterized. Structural analyses revealed distorted octahedral and square planar geometries, respectively, with significant electronic differences influencing biological activity. Both complexes exhibited markedly higher affinity for calf thymus DNA and human serum albumin compared to free albendazole, with binding constants up to an order of magnitude greater. Stopped-flow kinetics confirmed faster DNA association rates. The square planar complex demonstrated particularly potent in vitro anticancer activity against HepG-2, HCT-116, and MDA-MB-231 cell lines, with IC₅₀ values as low as 4.21 µM and therapeutic coefficients up to 35.1. Both complexes also showed strong antibacterial activity, with MIC values rivaling Tobramycin. These results highlight the enhanced pharmacological potential of nickel(II)-albendazole complexes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144230"},"PeriodicalIF":4.7,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270269","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 study of a bistriazole-based Cd(II) coordination polymer and its application in highly effective detection of TNP and Fe3+ in water and in catalytic CO2 cycloaddition","authors":"Yu-Jie Wang ,&nbsp;Meng-Qiang Deng ,&nbsp;Xiao-Shuai Ma ,&nbsp;Qing Dong ,&nbsp;Wen-Qi Jin ,&nbsp;Huan Zhang ,&nbsp;Peng Li ,&nbsp;Wei Gao ,&nbsp;Ji-Yang Li ,&nbsp;Xiu-Mei Zhang","doi":"10.1016/j.molstruc.2025.144231","DOIUrl":"10.1016/j.molstruc.2025.144231","url":null,"abstract":"<div><div>A new coordination polymer, namely, [Cd(H₂tdpt)(H₂O)]·5H₂O (Cd-CP-<strong>1</strong>, H₄tdpt = 3-(triazol-5-yl)-5-(3,5-dicarboxy phenyl)triazole) was synthesized under solvothermal conditions and structurally characterized. X-ray single crystal diffraction revealed that Cd-CP-<strong>1</strong> exhibited a one-dimensional (1D) ladder-shaped double chain structure, and the chains were further associated into a 3D architecture through π-π stacking and interchain hydrogen bonding (O-H···O) interactions. Cd-CP-<strong>1</strong> not only exhibited outstanding chemical and pH stability but also possessed excellent fluorescence properties, which could function as a fluorescent sensor for the selective detection of 2,4,6-trinitrophenol (TNP) and Fe³⁺ in water with low detection limits, and short sensing response times (18 s for TNP, 12 s for Fe³⁺). Moreover, the possible sensing mechanisms were analyzed in detail by using powder X-ray diffraction (PXRD), ultraviolet-visible (UV-vis) absorption spectra, X-ray photoelectron spectra (XPS) and density functional theory (DFT). In addition, the activated Cd-CP-<strong>1</strong> (Cd-CP-<strong>1a</strong>) featured uncoordinated N_triazole and O_carboxylate atoms acting as Lewis base sites and unsaturated Cd²⁺ ions serving as Lewis acid sites, which can enhance the activation of CO₂ and epoxides, respectively. As a result, Cd-CP-<strong>1a</strong> exhibited high catalytic activity for the cycloaddition reaction of CO₂ with epoxide into cyclic carbonates under mild conditions (1 atm CO₂, 70°C) in the absence of solvent. Moreover, Cd-CP-<strong>1</strong> could be reused for at least five cycles without an obvious decrease in catalytic activity. This work provides useful information on the applications of coordination polymers in contaminant detection and CO₂ cycloaddition.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144231"},"PeriodicalIF":4.7,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145271225","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}