Journal of Molecular Structure最新文献

{"title":"A coumarin-naphthalimide-based fluorescent probe for the ratiometric detection of Hg2+ utilizing an ICT-FRET mechanism","authors":"Qiujuan Ma ,&nbsp;Junhong Xu ,&nbsp;Shuangyu Liu ,&nbsp;Guojiang Mao ,&nbsp;Bailong Chen ,&nbsp;Shuqi Hou ,&nbsp;Yijie Ma ,&nbsp;Yujie Lian","doi":"10.1016/j.molstruc.2024.140966","DOIUrl":"10.1016/j.molstruc.2024.140966","url":null,"abstract":"<div><div>Mercury, as one of the most toxic elements in environmental and biological samples, can poses a grave threat to the integrity of the nervous, reproductive, immune, and digestive systems. Hence, it is significant to exploit convenient and rapid fluorescent probes featuring high sensitivity and selectivity for monitoring the concentration level of mercury ions (Hg²⁺). In this paper, a ratiometric fluorescent probe for Hg²⁺ based on intramolecular charge transfer (ICT) and fluorescence resonance energy transfer (FRET) mechanisms was developed by using coumarin ad energy donor and naphthalimide as energy acceptor, and thionocarbonate as the recognizing group for Hg²⁺. When the probe alone was present in the system, the thionocarbonate group of the probe prevented the electron transfer and the ICT process was off, thus preventing the FRET process of the probe as well. The probe alone emitted the intrinsic blue fluorescence of coumarin upon excitation at 397 nm. After providing Hg² the thionocarbonate unit reacted with Hg²⁺, which restored the ICT process of the naphthalimide donor, and the FRET process in turn took place. Upon adding Hg²⁺, the probe emitted yellow fluorescence. In addition, the fluorescence intensity ratio at 548 nm and 476 nm (I_{548 nm}/I_{476 nm}) of the probe linearly corrected with the concentration of Hg²⁺ ions in the range of 0.1–12 μM. A limit of detection of 0.055 μM was obtained. Meanwhile, the probe exceptional recognized Hg²⁺ across a broad pH range (pH=4.00–10.00), including physiological pH. Cellular studies further confirmed the probe's negligible cytotoxicity and its potential for ratiometric fluorescence imaging of intracellular Hg²⁺ ions in A549 cells. In addition, the probe was loaded on filter paper to make test strips and combined with a smartphone to achieve rapid visual quantitative detection of Hg²⁺.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140966"},"PeriodicalIF":4.0,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757525","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 theoretical comprehension of photophysical processes in Cu2+ sensing by 1,7-di(2-pyridyl)bispyrazolo[3,4-b:4′,3′-e]pyridines","authors":"Ivan E. Romero ,&nbsp;Gustavo Cabrera ,&nbsp;Jaime Portilla","doi":"10.1016/j.molstruc.2024.140891","DOIUrl":"10.1016/j.molstruc.2024.140891","url":null,"abstract":"<div><div>Due to its simplicity and sensitivity, metal ion sensing by fluorescent probes has a high biological and ecological impact, and several preliminary applications for Cu²⁺ have been found. However, the poor understanding of photophysical phenomena by which probes work has led to the growth of unhelpful literature. In this way, 4-aryl-1,7-di(pyridin-2-yl)bispyrazolo[3,4-<em>b</em>:4′,3′-<em>e</em>]pyridines <strong>Py₂BP₂a-c</strong> were studied as tridentate ligands in developing the probe <strong>Py₂BP₂a</strong> (Ar = Ph, LODCu²⁺ = 26 nM); thus, this previous work is completed herein by DFT/TD-DFT studies to understand the sensing process. The basal and first excited state of <strong>Py₂BP₂a-c</strong> (Ar: Ph, 4-An, 4-Py) and the parent l,4,7-triphenylbispyrazolo[3,4-<em>b</em>:3′,4′-<em>e</em>]pyridine <strong>Ph₃BP₂</strong> were optimised. Results suggest that the probes' fluorescence is due to a twisted intramolecular charge transfer (TICT) and ICT processes around the 4-aryl and 1,7-dipyridin-2-yl groups; likewise, the fluorescence turn-off in the presence of Cu²⁺ by probe <strong>Py₂BP₂b</strong> is due to a photoinduced electron transfer (PET) process, favouring a ligand-to-metal charge transfer (LMCT). These findings enhance our understanding of the sensing process and open new possibilities for its applications in various fields.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140891"},"PeriodicalIF":4.0,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748104","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 and photochromic properties of three cocrystals derived from 1,1′-bis(carboxymethyl)-4,4′-bipyridine","authors":"Guozheng Zhao,&nbsp;Jinjian Liu","doi":"10.1016/j.molstruc.2024.140962","DOIUrl":"10.1016/j.molstruc.2024.140962","url":null,"abstract":"<div><div>Three cocrystals synthesized from 1,1′-bis(carboxymethyl)-4,4′-bipyridine (BCMbpy) have been developed: (H₂BCMbpy)_0.5(H₂BTEC)_0.5·(H₄BTEC)_0.5·2H₂O (<strong>1</strong>), (BCMbpy)_0.5·(H₂TPDC)·H₂O (<strong>2</strong>), and (BCMbpy)·(H₄BTEC)·2H₂O (<strong>3</strong>) (where H₄BTEC is 1,2,4,5-benzenetetracarboxylic acid and H₂TPDC is thiophene-2,5-dicarboxylic acid). The crystal structures and photochromic properties of the three cocrystals were investigated. All three compounds exhibit reversible electron transfer (ET) photochromic behavior, reverting to their original colors in darkness. Notably, compound <strong>3</strong> demonstrates both intramolecular and intermolecular ET modes. The response rates for photoinduced color changes are ranked as <strong>3</strong> &gt; <strong>1</strong> &gt; <strong>2</strong>, which is influenced by the steric and electronic structures of the compounds. This indicates that the balance between ET and resultant photochromism can be achieved through the careful modulation of electron acceptors and donors.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140962"},"PeriodicalIF":4.0,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757527","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":"Solution and solid-state structures of dibenzylamino calix[4]arene with complexed solvent molecules","authors":"Matteo Cardoso,&nbsp;Jacques Beauchemin-Ratté,&nbsp;Frank Schaper","doi":"10.1016/j.molstruc.2024.140785","DOIUrl":"10.1016/j.molstruc.2024.140785","url":null,"abstract":"<div><div>The solution and solid state structures of 1,3-dibenzylamino calix[4]arene were investigated via NMR and X-ray crystallography for MeCN, ethanol, hexane, THF, chloroform and toluene solvents. Analysis of the obtained structures show a symmetric flattening/pinching of the calixarene for solvents with a roughly cylindrical shape (MeCN, ethanol, hexane) and an asymmetrical flattening of the cone for more anisotropic, flat solvents, such as THF or toluene. Due to the deviation from planarity of the N₂O₂ fragment in the latter case, these solvents might be best suited for the preparation of octahedral or tetrahedral metal complexes, while the former would be more suitable for the preparation of square-planar complexes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140785"},"PeriodicalIF":4.0,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748201","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":"Identification of Salvianolic acid A as a potent inhibitor of PDEs to enhance proliferation of human neural stem cells","authors":"Ya-Lin Li ,&nbsp;Jun Mao ,&nbsp;Xiu-Fen Tian ,&nbsp;Hao Song ,&nbsp;Ji-Xia Ren","doi":"10.1016/j.molstruc.2024.140905","DOIUrl":"10.1016/j.molstruc.2024.140905","url":null,"abstract":"<div><div>The inhibition of phosphodiesterases (PDEs) is a promising therapeutic strategy for treating central nervous system (CNS) disorders due to its capacity to facilitate neuroplasticity. Salvianolic acid A (SAA) shows promise in treating CNS disorders, but its specific targets are still unclear. This study has discovered that SAA directly targets PDEs to promote the proliferation of neural stem cells (NSCs). A pharmacophore model for PDE9 inhibitors was developed and validated to screen a compound database, leading to the discovery of SAA as an active agent. Further investigation into the anti-PDEs activity of SAA has revealed that it is a broad-spectrum PDEs inhibitor, with IC₅₀ values of 28.26, 34.18, and 31.68 µM for PDE4, PDE5, and PDE9, respectively. Furthermore, the proliferation of human NSCs (H9) was significantly enhanced by 30–90 µM SAA. This study also provides comprehensive elucidations of signaling pathways associated with direct targeting of PDEs for neuroplasticity in stroke. Furthermore, molecular dynamics (MD) simulations revealed that SAA effectively interacts with the crucial amino acid residues of PDE9. The decomposition of binding free energy for acid residues offers further insight into the interactions between SAA and these key amino acids, thus providing more information for understanding the mechanism of SAA bound to PDE9.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140905"},"PeriodicalIF":4.0,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757427","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":"Efficient one-pot strategy for fluorescent conjugated polymers derived from 8-amino-1-naphthalene-3,6-disulfonic acid: Synthesis, thermal and optical properties","authors":"İsmet Kaya ,&nbsp;Burçin Akyüz ,&nbsp;Feyza Kolcu ,&nbsp;Serkan Yıldız","doi":"10.1016/j.molstruc.2024.140847","DOIUrl":"10.1016/j.molstruc.2024.140847","url":null,"abstract":"<div><div>Schiff base polymers, also known as poly(imines) or poly(azomethine)s, constitute a subset of conjugated polymers. The Schiff base compound was synthesized via the condensation reaction between 8-amino-1-naphthalene-3,6-disulfonic acid and 4-hydroxybenzaldehyde. Subsequently, both 8-amino-1-naphthalene-3,6-disulfonic acid and its Schiff base derivative were polymerized into a poly(naphthol) (PANAPDSA) and Schiff base polymer (PANAPDSASB) under alkaline condition using H₂O₂ (35 % aqueous solution) as oxidant via oxidative polycondensation (OP). The chemical structures of the synthesized compounds were approved using NMR, FT-IR, UV–Vis, element and LC-MS/MS spectroscopic techniques. The synthesized polymers exhibited lower optical and electrochemical band gaps compared to their respective monomers, suggesting their potential utility as semiconductor materials. The poly(naphthol) derivative exhibited high fluorescent emission intensity of 1000 a.u. when excited at 300 nm with a photoluminescence (PL) emission quantum yield of 13.6 % at 392 nm of emission wavelength in <em>N,N</em>-dimethylformamide (DMF) solution. Weight average molecular weight (M_w) values of PANAPDSA and PANAPDSASB ranged from 9500 Da to 11200 Da, with PDI values between 1.12 and 1.13. The synthesis of conjugated polymers could hold significant importance in technological advancements.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140847"},"PeriodicalIF":4.0,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757428","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":"Anticancer drug design of potassium ion (K+) assisted self-assembled Cu(II) Schiff base complex and its Ni(II) and Zn(II) analogues (3d-4s): A comparative study of DNA/protein (BSA) interactions and cytotoxicity","authors":"Mahtab Gheytasi Zarouny ,&nbsp;Zahra Asadi ,&nbsp;Somaye Abdi ,&nbsp;Monika Kucerakova ,&nbsp;Michal Dusek ,&nbsp;Banafsheh Rastegari","doi":"10.1016/j.molstruc.2024.140940","DOIUrl":"10.1016/j.molstruc.2024.140940","url":null,"abstract":"<div><div>In the research for the therapeutic agents, three novel dinuclear 3d-4s complexes with a glycine-derived Schiff base ligand and a side-on bridging azido (µ-1,3-N₃) ligand were synthesized and characterized, with formulas [K(CuL)(µ-1,3-N₃)] (KCuL), [K(NiL)(µ-1,3-N₃)] (KNiL) and [K(ZnL)(µ-1,3-N₃)] (KZnL), where L indicates the Schiff base containing stoichiometric ratio of glycine and salicylaldehyde. Different structural, spectral and analytical methods, such as single-crystal X-ray crystallography, CHN analysis, FT-IR, UV–Vis and mass spectroscopy, were used for the characterization. The single-crystal X-ray diffraction of the KCuL complex confirmed the presence of a dinuclear complex containing one Cu(II) and K⁺centre, one Schiff base ligand and one side-on exogenous bridging azido ligand (μ-1,3-N₃) in the asymmetric unit. A considerable anticancer activity of the complexes was explored on different cancerous cell lines such as breast, lung carcinoma, gastric and enocarcinoma and normal fibroblasts. DNA cleavage experiment showed that all the complexes cleave pGFPC1 supercoiled DNA in the presence of an activator like H₂O₂. The interaction between the complexes and Fish Sperm DNA (FS-DNA) was inspected by UV–Vis and fluorescence titration spectrometry, viscosity measurement, cyclic voltammetry and docking studies, with intercalation found as the main binding mode. The order of intercalation propensity of the complexes was deduced from K_b values as KCuL &gt; KNiL &gt; KZnL, and this order was confirmed by the competitive EtBr/complex binding experiment. Absorption and fluorescence spectroscopy revealed a static quenching mechanism as the interaction mechanism for binding between the complexes and bovine serum albumin protein (BSA). Synchronous fluorescence and site-marker competitive experiments completed the investigations. Also, Forster resonance energy transfer theory (FRET) was employed to calculate the distance, r, between the acceptor (complex) and the donor (BSA). The quantitative tendency of the complexes to interact with BSA was calculated as K_SV, which varied in the order KCuL &gt; KNiL &gt; KZnL. Besides the results from the experimental methods, the theoretical molecular docking study and the Hirshfeld surface study alongside finger print plots were applied to confirm the mode and site of binding of the KCuL complex with DNA and BSA.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140940"},"PeriodicalIF":4.0,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748196","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":"5-methyl-N'-(thiophen-2-ylmethylene)-1H-pyrazole-3-carbohydrazide as potent anticancer agent: Synthesis, spectroscopic characterization, anticancer activity and DFT studies","authors":"Issam Ameziane El Hassani ,&nbsp;Silvia A. Brandán ,&nbsp;Ahmet Altay ,&nbsp;Esma Yeniçeri ,&nbsp;Ali Alsalme ,&nbsp;Afaf Oulmidi ,&nbsp;M'hammed Ansar ,&nbsp;Khalid Karrouchi","doi":"10.1016/j.molstruc.2024.140919","DOIUrl":"10.1016/j.molstruc.2024.140919","url":null,"abstract":"<div><div>A new pyrazole-hydrazide hydrazone derivative, named 5-methyl-<em>N'</em>-(thiophen-2-ylmethylene)-1<em>H</em>-pyrazole-3-carbohydrazide (<strong>TMPC</strong>) has been synthesized and characterized by FT-IR, UV–Vis, ¹H NMR, ¹³C NMR, and HRMS-ESI. Its cytotoxic activity was tested on various cancer and healthy cell lines using the XTT method. In addition, the advanced anticancer mechanism was investigated by flow cytometry analysis. Hybrid B3LYP/6–311++<em>G</em>** calculations reveal two stable C1 and C2 conformers of <strong>TMPC</strong> with energy differences of 28.96 kJ/mol in the gas phase and 8.50 kJ/mol in ethanol solution. Comparisons among the experimental NMR, UV and infrared spectra with the predicted ones support the presence of both forms in solution. The presence of dimer C2 justify the intensities and numerous bands observed in the IR spectrum in the 2000–10 cm⁻¹ region. Probably, the repulsion between the N7 and O1 atoms in C1 explain its lower stability and the higher solvation energy (-108.20 kJ/mol) observed for this form in ethanol than C2 (-88.01 kJ/mol). NBO calculations suggest that both forms are stable in the two media while the AIM analyses evidence the higher stability of C2 than C1 due to the N9-H22···N7 interaction observed only for this conformer in the gas phase. Gap values suggest high reactivities of both forms, as compared with similar pyrazole-carbohydrazide species. Full vibrational assignments are reported for both forms of <strong>TMPC</strong> together with the main scaled force constants. The XTT results showed that <strong>TMPC</strong> exhibited a selective cytotoxic effect on the tested cancer cell lines in a dose- and time-dependent manner, and also displayed the most potent cytotoxic activity against breast cancer MCF-7 cells with an IC₅₀ value of 22.79 µM after 48 h Flow cytometric analyses showed that <strong>TMPC</strong> induced apoptosis and suppressed PI3K/Akt signaling in MCF-7 cells.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140919"},"PeriodicalIF":4.0,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748267","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":"Experimental and computational insights into antibacterial and antioxidant properties of metal complexes with isoniazid-based Schiff base ligands","authors":"Md. Ashraful Islam ,&nbsp;Faria Tasnim ,&nbsp;Md. Sajib Hossain ,&nbsp;Md. Faruk Hossen ,&nbsp;Md. Kudrat-E Zahan ,&nbsp;Md. Ali Asraf","doi":"10.1016/j.molstruc.2024.140916","DOIUrl":"10.1016/j.molstruc.2024.140916","url":null,"abstract":"<div><div>Isoniazid-based Schiff base ligands coordinate with transition metals through azomethine nitrogen and oxygen donors, enhancing electron delocalization and influencing redox properties. This structural modification impacts antibacterial and antioxidant behaviors by modulating metal-centered redox reactions, with geometry and oxidation states playing critical roles. Schiff base metal complexes derived from isoniazid and benzaldehyde were synthesized with Cu(II), Ni(II), and Co(II) ions and characterized using UV-Vis, FT-IR, NMR, and DFT analyses.</div><div>The Cu(II) complex (CuL) exhibited the highest antibacterial activity, showing a 13.83±0.44 mm inhibition zone against <em>Staphylococcus aureus</em>. Antioxidant activity, assessed <em>via</em> DPPH radical scavenging, revealed CuL as the most effective, with an IC₅₀ of 194 µg/mL. Molecular docking studies with the MurA protein (PDB ID: <span><span>3KR6</span><svg><path></path></svg></span>) highlighted NiL's strong binding affinity (binding energy: -10.5 kcal/mol), suggesting therapeutic potential. Frontier molecular orbital (FMO) analysis indicated lower energy gaps for CuL, NiL, and CoL, correlating with higher biological activity. These findings underscore the potential of these metal complexes as agents for combating bacterial infections and oxidative stress.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140916"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748113","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":"Oxygen evolution kinetics, supercapacitor and display applications of Europium doped ZnSnO3 nanoparticles","authors":"Vishwalinga Prasad.B ,&nbsp;Ningappa. C ,&nbsp;H.C. Manjunatha ,&nbsp;Y.S. Vidya ,&nbsp;S. Manjunatha ,&nbsp;R. Munirathnam ,&nbsp;M. Shivanna ,&nbsp;Sahana R ,&nbsp;K.N. Sridhar ,&nbsp;K. Manjunatha ,&nbsp;Sheng Yun Wu","doi":"10.1016/j.molstruc.2024.140801","DOIUrl":"10.1016/j.molstruc.2024.140801","url":null,"abstract":"<div><div>ZnSnO₃ doped with Eu²⁺ and Eu³⁺ is among the few host materials capable of accommodating both Eu³⁺ and Eu²⁺ ions, making it a promising candidate for white light-emitting diodes (WLEDs). In this communication, spinel cubic ZnSnO₃: Eu³⁺ (1-9 mol%) NPs are synthesized by Aloe vera mediated solution combustion method followed by calcination at 600^<em>o</em>C for 3hrs. The crystallite size decreases from 14.09 to 7.66 nm with an increase in dopant concentration. The surface morphology examined from field emission scanning electron microscope consists of bigger and smaller irregular-sized and shaped NPs with agglomeration. The optical energy band gap determined from Tauc's plot was found to be increased from 3.078 to 3.083 eV with an increase in dopant concentration. The photoluminescence (PL) emission excited under 311 nm consists peaks at 415 and 493 nm which can be attributed to 4f₆5d₁(T<span><math><msub><mrow></mrow><mrow><mn>2</mn><mi>g</mi></mrow></msub></math></span>) → 4f⁷⁸S_7/2 transition of Eu²⁺. The another emission peak appeared at 628 nm corresponds to ⁵D₀ → ⁷F₂ transition of Eu³⁺ ion. The existence of Eu²⁺ and Eu³⁺ is further confirmed through the X-ray photon spectroscopy measurements. The CIE coordinates lie well within the white region. The average CCT value is 7114 K showing a cooler appearance. Thus the synthesized sample might be a promising candidate in display as well as in white light-emitting diodes. Oxygen evolution reaction (OER) investigations confirm the exceptional performance of ZnSnO₃:Eu (1-9 mol%) nanoparticles, showcasing impressively low overpotentials (318-333 mV) and minimal Tafel slopes (56-63 mV/dec). Chronoamperometry analysis demonstrates remarkable electrochemical stability over 20 hours with a consistent current density of 24.05-16.80 mA/cm⁻². Cyclic voltammetry analysis reveals insights into redox reactions, electrode kinetics, and overall electrochemical behavior. Improved ionic transport and supercapacitance performance (47.1 -101.3 F/g) at lower scan rates indicate potential applications in energy storage and display technology.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140801"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720950","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}