Journal of Molecular Structure最新文献

{"title":"Synthesis, structural characterization, and potential antifungal activity of schiff base probes: A molecular docking study","authors":"Gurjaspreet Singh ,&nbsp;Sudha Malik ,&nbsp;Sofia Gupta ,&nbsp;Harshbir Kaur ,&nbsp;Anurag Dalal ,&nbsp;Sumesh Khurana ,&nbsp;Jyoti ,&nbsp;Komal ,&nbsp;Amarjit Kaur","doi":"10.1016/j.molstruc.2025.142136","DOIUrl":"10.1016/j.molstruc.2025.142136","url":null,"abstract":"<div><div>This study focuses on the design, synthesis, and evaluation of nine newSchiff bases 3(a-i) derived from a condensation reaction between 4-amino-1,2,4-triazol-3-one and diverse aldehyde derivatives. These compounds were synthesized through an efficient and straightforward protocol, yielding high-purity products. Comprehensive characterization was performed using ¹H and ¹³C NMR spectroscopy, elemental analysis, and mass spectrometry to confirm the molecular structures. Additionally, single-crystal X-ray diffraction analysis elucidated the detailed structures of three representative compounds (3b, 3f, and 3g). The antifungal potential of the synthesized Schiff bases was investigated via molecular docking studies against the fungal protein target (PDB ID: <span><span>2RKT</span><svg><path></path></svg></span>). The docking results revealed binding energies ranging from -5.87 kcal/mol to -8.37 kcal/mol, highlighting significant variations in ligand-protein affinity. Notably, compounds 3g and 3j demonstrated the highest potential antifungal activity, attributed to their unique structural features, such as the presence of a sulfur atom and cyclohexane moiety, respectively. These findings suggest that the synthesized Schiff bases exhibit promising inhibitory potential and could serve as candidates for developing new antifungal therapies.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142136"},"PeriodicalIF":4.0,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759485","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":"Carbazole-quinoline based ultrasensitive fluorometric sensor for detection of Hg2+ in aqueous medium: Crystal structure, DFT and real sample application","authors":"Avanish Kumar Singh,&nbsp;Aayoosh Singh,&nbsp;Pranjalee Yadav,&nbsp;Amit Kumar Singh,&nbsp;Vinod P. Singh","doi":"10.1016/j.molstruc.2025.142197","DOIUrl":"10.1016/j.molstruc.2025.142197","url":null,"abstract":"<div><div>A novel carbazole-quinoline tagged fluorophore, <em>(E)</em>-9-ethyl-3-((2-(quinolin-2-yl)hydrazineylidene)methyl)-9H-carbazole (<strong>QHC</strong>), has been synthesized with an excellent yield using the simple one-pot synthesis and its molecular structure is determined by single crystal X-ray diffraction, FT-IR, NMR and mass spectroscopic techniques. <strong>QHC</strong> has been developed as an ultrasensitive fluorometric sensor for detection of Hg²⁺ in the presence of competing metal ions in aqueous medium. It exhibited remarkable sensitivity and selectivity towards Hg²⁺ with limit of detection (LOD) of 2.59 × 10⁻⁸ M and a remarkable Stern-Volmer constant (K_sv) of 1.17 × 10⁵ M⁻¹. The Job's plot displayed 1:1 stoichiometry between <strong>QHC</strong> and Hg²⁺, with a binding constant (K_a) of 1.01 × 10⁵ M⁻¹. The binding mechanism has been demonstrated by FT-IR, mass spectrometry, ¹H NMR titration and density functional theory (DFT) analysis. Upon interaction with Hg²⁺, the photo-induced electron transfer (PET) from quinoline-carbazole framework to Hg²⁺ is activated, thereby, completely quenching the fluorescence. The practical applicability of <strong>QHC</strong> was demonstrated through the development of test kits. Additionally, <strong>QHC</strong> was successfully employed to detect Hg²⁺ ions in real water samples, including lake water and Ganga river water, showing its significance in environmental monitoring.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142197"},"PeriodicalIF":4.0,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759486","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":"Inhibition action and mechanism of the quaternary ammonium cationic surfactant of benzyldimethylstearylammonium chloride on steel corrosion in HCl solution","authors":"Chengjie Shi,&nbsp;Shuduan Deng,&nbsp;Min Tang,&nbsp;Ran Lei,&nbsp;Xianghong Li","doi":"10.1016/j.molstruc.2025.142170","DOIUrl":"10.1016/j.molstruc.2025.142170","url":null,"abstract":"<div><div>Benzyldimethylstearylammonium chloride (BDMSAC) is a quaternary ammonium cationic surfactant with widespread and effective bactericidal action. Nevertheless, there is little report of its application in metal anti-corrosion research. This work comprehensively explored the inhibitory property and mechanism of BDMSAC on the corrosion of cold rolled steel (CRS) in 1.0 M HCl using a series of classical experiments as well as molecular modeling calculations. The results show that the critical micelle concentration (CMC) of BDMSAC is 3.81 mg <em>L</em>⁻¹ in HCl solution, demonstrating high surface activity and thus existing excellent and stable inhibition action, with a maximum efficiency of 98.5 %. Its adsorption on the CRS surface matches the Langmuir isotherm and serves as a mixed inhibitor that suppresses both anodic and cathodic reactions, with the reaction course being driven by charge transfer resistance. Characterization by XPS, SEM, AFM and contact angle measurements confirms the generation of a stable adsorptive film on CRS, enhancing surface hydrophobicity. Theoretical calculations show that benzene group and N atom interact remarkably with CRS, maximizing the prevention of corrosive media penetration, and acting as an effective inhibitor.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142170"},"PeriodicalIF":4.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734782","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":"Architectures and fluorescence characteristics of two Cd(II) coordination polymer probes assembled from N-p-toluenesulfonyl-l-glutamic acid","authors":"Hongli Li,&nbsp;Guoyuan Jiang,&nbsp;Lei Zhu,&nbsp;Mincong Wang,&nbsp;Jixiang Yin,&nbsp;Li Ma,&nbsp;Huihua Song","doi":"10.1016/j.molstruc.2025.142181","DOIUrl":"10.1016/j.molstruc.2025.142181","url":null,"abstract":"<div><div>By varying the nitrogen-containing auxiliary ligand, two novel cadmium coordination polymers [Cd₂(C₁₂H₁₃NO₆S)₂(C₁₂H₁₂N₂)₂]_n (<strong>1</strong>), [Cd(C₁₂H₁₃NO₆S)(C₁₀H₈N₂)]_n (<strong>2</strong>) (C₁₂H₁₅NO₆S = <em>N</em>-p-toluenesulfonyl-<em>l</em>-glutamic acid (H₂tsgluO), C₁₂H₁₂N₂ = 5,5′-dimethyl-2,2′-bipyridyl, C₁₀H₈N₂ = 2,2′-bipyridyl) were satisfactorily assembled under hydrothermal conditions. The crystal structures were confirmed through single-crystal X-ray diffraction analysis and further characterized by elemental analysis, infrared spectroscopy, thermogravimetric analysis, powder X-ray diffraction, and circular dichroism. Crystal data analysis demonstrates that compounds <strong>1</strong> and <strong>2</strong> possess a one-dimensional (1D) double-chain structure, ultimately compound <strong>1</strong> expands into a three-dimensional (3D) supramolecular architecture through hydrogen bonding interactions and π-π stacking, while compound <strong>2</strong> forms a two-dimensional (2D) layered structure via π-π stacking. The present findings substantiate that a subtle variation in the structure of the N-containing auxiliary ligands can exert a profound influence on the structural motifs of the resultant coordination compounds: circular dichroism spectroscopic studies corroborate the homochiral nature of compound <strong>1</strong>, whereas <strong>2</strong> is a non-chiral molecule. Significantly, compounds <strong>1</strong> and <strong>2</strong> exhibit high recognition sensitivities toward Cu²⁺ and Fe³⁺ in aqueous solutions, with low detection limits and excellent anti-interference capabilities, thereby underscoring their potential as fluorescent sensors for the selective detection of copper and iron ions.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142181"},"PeriodicalIF":4.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737946","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":"Phase transitions in DL-norvaline crystal under high pressure by Raman spectroscopy","authors":"L.S.A. Olivier ,&nbsp;R.S. Silva ,&nbsp;J.A.S. Silva ,&nbsp;D.L.M. Vasconcelos ,&nbsp;J.A. Lima Jr","doi":"10.1016/j.molstruc.2025.142165","DOIUrl":"10.1016/j.molstruc.2025.142165","url":null,"abstract":"<div><div>Amino acids are essential for the formation of proteins and the functioning of living organisms. Among them, DL-norvaline (2-amino-pentanoic acid) stands out for its similarity to valine and its importance in the application of several fields, becoming a valuable model for studying stability and phase behaviors under different thermodynamic conditions. In this study, we investigated the vibrational properties and structural stability of DL-norvaline single crystals under high-pressure conditions using Raman spectroscopy. The crystals exhibit monoclinic symmetry with eight molecules per unit cell (<em>Z</em> = 8), belonging to the <em>C</em>2/<em>c</em> space group, as confirmed by powder X-ray diffraction. Density Functional Theory calculations were performed on a single molecule in its zwitterionic form to support the experimental findings. The Raman spectra of DL-norvaline under extreme pressure conditions, between 10⁻⁴ GPa and 8.2 GPa, were obtained by using a Membrane Diamond Anvil Cell. We observed changes in three pressure ranges: (i) at 0.1 GPa, (ii) at 1.7 GPa and (iii) around 4 GPa. In both (i) and (ii), changes in the region of the external modes, relating to the crystal lattice, and internal modes suggest phase transition related to the conformations of the molecule. In (iii) the presence of disorder or loss of crystalline structure is evident. These findings provide an understanding of the behavior of DL-norvaline under high pressures, expanding knowledge about amino acid polymorphism and stability, which are fundamental for its technological applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142165"},"PeriodicalIF":4.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737949","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":"Two new cobalt (II) and copper (II) complexes with Azo-azomethine ligand: Synthesis, antioxidant and antibacterial activities, thermal investigations, DFT calculations, and molecular docking studies","authors":"Raziyeh Arabahmadi ,&nbsp;Shirin kamali ,&nbsp;Ahmad reza sharafi","doi":"10.1016/j.molstruc.2025.142177","DOIUrl":"10.1016/j.molstruc.2025.142177","url":null,"abstract":"<div><div>Two new cobalt (II) and copper (II) complexes were synthesized by the condensation of azo-Schiff base ligand derived from (E)-5-((2, 4-dichlorophenyl) diazenyl)-2-hydroxybenzaldehyde and p-toluidine with metal ions (Cu (II) and Co (II)). The complexes CuL and CoL were characterized by UV–Vis, infrared, elemental analysis, fluorescence, mass spectra and thermal analysis (TGA). In the electronic absorption spectra of the cobalt (II) complex, the absorption bands appeared at 470 and 540 nm assignable to d→d transitions. Moreover, the copper (II) complex has two bands at 370, and 400 nm assigned to LMCT transitions.The cobalt and copper complexes showed an emission band at 360 nm upon excited with 258 nm radiation at ambient temperature. The ESI-mass spectra ofthe investigated complexes confirmed the stoichiometric ratio of 2: 1 (L: M) type.Antioxidant activity studies of the investigated compounds showed a remarkable biological activity against DPPH.The ligand and its cobalt and copper complexes were screened against the Staphylococcus aureus (gram-positive bacteria) and <em>Escherichia coli</em> (gram-negative bacteria), by disc diffusion method. Besides the experimental investigations, DFT calculations were accomplished to achieve the optimized three-dimensional structures and energies of frontier molecular orbitals. Also, the details of binding information of the synthesized metal complexes to the active site of HAS was extracted using molecular docking calculations, and showed these complexes are embedded into the IIA subdomain of the HSA protein.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142177"},"PeriodicalIF":4.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747741","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 new fused pyrazole systems: In Vitro anti-bacterial, anti-fungal, antioxidant evaluation, In Silico DFT and molecular docking studies","authors":"Wesam S. Shehab ,&nbsp;Naja Magdy ,&nbsp;Muhammed A.R. Elhoseni ,&nbsp;Mohamed G. Assy ,&nbsp;Mohamed H.M. AbdEl-Azim ,&nbsp;Abdulrahman E. Mesbah ,&nbsp;Walaa H. El-Shwiniy ,&nbsp;Mostafa M.K. Amer ,&nbsp;Doaa A. Elsayed","doi":"10.1016/j.molstruc.2025.142163","DOIUrl":"10.1016/j.molstruc.2025.142163","url":null,"abstract":"<div><div>This research investigates the synthesis, characterization, and biological assessment of new heterocyclic derivatives generated from pyrazole frameworks, with the goal of determining their antibacterial and antioxidant capabilities. Numerous processes, including as cyclocondensation, oxidative cyclization, and functional group transformations, are used in the synthetic approach to produce a variety of derivatives with distinctive structural characteristics. Important compounds like furopyrazole (6) shown strong antioxidant capacity (87.6 % ABTS inhibition), almost matching ascorbic acid, and remarkable antifungal activity against Candida albicans (15.6 mm/mg) and Aspergillus flavus (7.8 mm/mg). Compound 8 showed balanced performance because of its nitrile functionality, but compound 9 showed strong antibacterial and antioxidant activities. Functional groups like thiourea, nitrile, and aromatic rings are essential for boosting biological activity, according to structure-activity relationship (SAR) studies. Thiourea, in particular, emerged as a pivotal moiety, contributing to radical stabilization and improved microbial interactions. The findings emphasize the potential of these derivatives for therapeutic applications, with compound 6 emerging as a promising candidate for antifungal and antioxidant use. Furthermore, Computational chemistry studies density functional studies along with molecular docking were performed using the cytochrome c peroxidase enzyme with ascorbic acid as reference ligand.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142163"},"PeriodicalIF":4.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747744","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":"Investigation of the photoluminescence and temperature sensing properties of La2LiNbO6: Mn4+/Eu3+double perovskite phosphors for versatile applications","authors":"Bin Cao,&nbsp;Yixi Lu,&nbsp;Tingting Zhang,&nbsp;Hai Wu,&nbsp;Yingfang Li,&nbsp;Chaoyong Deng,&nbsp;Weichao Huang","doi":"10.1016/j.molstruc.2025.142193","DOIUrl":"10.1016/j.molstruc.2025.142193","url":null,"abstract":"<div><div>Multifunctional phosphors have garnered significant attention due to their versatile applications in many fields. However, multifunctional phosphors generally face problems such as lacking suitable luminescence properties, multifunctional integration, and environmental protection. Herein, the Mn⁴⁺/Eu³⁺ co-activated multifunctional La₂LiNbO₆ double perovskite phosphors with good comprehensive performance in the field of optical thermometry, plant illumination, and anti-counterfeiting were reported in this paper. The optimal La₂LiNbO₆: Mn⁴⁺, Eu³⁺ phosphor exhibited dual-band emission covering 550–750 nm, which can well be matched with the absorption bands of phytochrome. The optical temperature properties of La₂LiNbO₆: Mn⁴⁺, Eu³⁺ were analyzed via fluorescence intensity ratio (FIR) technology, and the maximum relative sensitivity (S_r) and absolute sensitivity (S_a) at 473 K were found to be 1.28 % K^-1 and 1.04 % K^-1, respectively. Furthermore, the security ink and flexible light-emitting films based on the optimal phosphor are fabricated for anti-counterfeiting applications. These results demonstrate that La₂LiNbO₆: Mn⁴⁺, Eu³⁺ phosphor has potential applications in plant cultivation, optical temperature measurement, and anti-counterfeiting fields. Ultimately, our findings also provide a facile model for integrating multifunctional optical applications into a single material.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142193"},"PeriodicalIF":4.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734847","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 multi-ion detection Schiff base chemosensor: Turn-off and ratiometric fluorescence sensing of Ni²⁺, Co²⁺, Cd²⁺, and Cu²⁺ ions","authors":"Bhavya Nelligere Revanna ,&nbsp;Mahendra Madegowda ,&nbsp;Neelufar ,&nbsp;Ananda Swamynayaka ,&nbsp;Javarappa Rangaswamy ,&nbsp;Nagaraja Naik","doi":"10.1016/j.molstruc.2025.142183","DOIUrl":"10.1016/j.molstruc.2025.142183","url":null,"abstract":"<div><div>A novel Schiff-based fluorescent sensor, (Z)-2-((1H-indol-3-yl)methylene)-N'-((Z)-(1H-indol-3-yl)methylene)hydrazine-1-carbothiohydrazide (NF16) for multi-ion sensing was designed and synthesized to detect Ni²⁺, Co²⁺, Cd²⁺, and Cu²⁺ ions in DMSO and water systems. The fluorophore detects the metal ions through fluorescence turn-off and ratiometric sensing facilitated by chelation-enhanced quenching and intramolecular charge transfer mechanisms. The sensor NF16 exhibited relatively low detection limits of 2.363 × 10^–6, 4.1 × 10^–5, 2.040 × 10^–6, and 1.649 × 10^–6 M for Cu²⁺, Cd²⁺, Ni^2+, and Co²⁺, respectively. The binding constants for the NF16-metal complexes were 4.112 × 10⁵, 8.383 × 10³, 5.123 × 10^3, and 8.398 × 10³ M^-1, respectively, for NF16-Cu²⁺, NF16-Cd²⁺, NF16-Ni^2+, and NF16-Co²⁺complexes. The mass spectra and Job's plot analysis confirmed a 2:1 (NF16: metal ion) stoichiometric binding ratio between NF16 and the metal ions. All the experimental outcomes strongly propose that NF16 is a highly effective sensor for Cu²⁺, Cd²⁺, Ni^2+, and Co²⁺. In the metal ion interference studies, it is observed that the detection of Cu²⁺ ions is not affected by the presence of other metal ions, including Cd²⁺, Ni^2+, and Co²⁺ ions, indicating that NF16 has more selectivity towards Cu²⁺ ions, and it could be a possible candidate for Cu²⁺ ion sensing applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142183"},"PeriodicalIF":4.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734783","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 3D supramolecular framework with electron-deficient-carboxylate-functionalized [γ-Mo8O26]-subunits for catalytic epoxidation of alkenes and electrochemical detection of sunset yellow","authors":"Yuan Zheng ,&nbsp;Jiayu Sun ,&nbsp;Zhong Zhang ,&nbsp;Xiaohui Li ,&nbsp;Guocheng Liu ,&nbsp;Chang Sun ,&nbsp;Xiuli Wang","doi":"10.1016/j.molstruc.2025.142176","DOIUrl":"10.1016/j.molstruc.2025.142176","url":null,"abstract":"<div><div>Using a one-pot assembly method, a 4,4-connected polyoxometalate (POM)-based metal-organic framework (POMOF) H₂[Ni(pbba)(Mo₈O₂₆)(H₂O)₂]·6H₂O (<strong>1,</strong> H₂pbbaBr₂ = 1,1′- (1,4-phenylene-bis(methylene))-bis(pyridine-3-carboxylicacid)dibromo), was successfully synthesized and characterized by PXRD, IR spectroscopy and single crystal X-ray diffraction. Structural analyses showed that the carboxylic groups of the electron-deficient pbba ligand coordinated with the Mo⁶⁺ centers of the {γ-Mo₈O₂₆} cluster to facilitate the transformation of its configuration from {γ-Mo₈O₂₆} to {β-Mo₈O₂₈}. The {β-Mo₈O₂₈} anions and [Ni(H₂O)₂]²⁺ cations are interconnected alternately to form a one-dimensional inorganic chain [{β-Mo₈O₂₈}-Ni]_n. The carboxylic groups of the pbba ligand then bridge the Ni²⁺ cations and the {β-Mo₈O₂₈} anions, ultimately extending the 1D chains into 4,4-conected 2D layer. Due to the positive charge at the N sites of the pbba ligand, the 2D networks further assemble into a “split-level” 3D supramolecular framework, adhering to the charge matching principle and stabilized by the hydrogen bond interactions. Complex <strong>1</strong> serves as an effective heterogeneous catalyst for the selective epoxidation of olefins. It has demonstrated remarkable efficiency in catalyzing the epoxidation of cis-cyclooctene, achieving a high conversion rate of 97 % with &gt;99 % selectivity. Complex <strong>1</strong> displays good recoverability and high stability, enabling it to reused up to five times without a significant decline in activity. The mechanism of the catalytic reaction was also explored. In addition, <strong>1</strong>-body modified carbon paste electrode (<strong>1</strong>-CPE) was used for the detection of sunset yellow with good anti-interference and low detection limits.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142176"},"PeriodicalIF":4.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738517","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}