Journal of Fluorescence最新文献

{"title":"Zinc Metal Complex of tert-butyl Substituted Phthalocyanine: Assessment of Photosensitizer Potential with Theoretical Calculations.","authors":"Emre Güzel","doi":"10.1007/s10895-025-04281-3","DOIUrl":"https://doi.org/10.1007/s10895-025-04281-3","url":null,"abstract":"<p><p>Photodynamic therapy (PDT) is a medical treatment that uses a photosensitizer molecule and a light source to induce the formation of reactive oxygen species in tissue. Phthalocyanines (Pcs) are macrocyclic photosensitizers with useful photophysical and photochemical properties in PDT applications. Motivated by these facts, this study has experimentally and theoretically investigated the suitability of 2,6-di-(tert-butyl)-4-methylphenoxy substituted zinc Pc (dt-ZnPc) in the first steps of PDT applications. Photophysical and photochemical characteristics of dt-ZnPc were measured and validated with the literature. Also, the suitability of the dt-ZnPc complex substituted with 2,6-di-(tert-butyl)-4-methylphenoxy groups for PDT applications has been supported by theoretical calculations for the first time. Density Functional Theory (DFT) and time-dependent DFT (TDDFT) calculations, incorporating both vertical excitation and adiabatic processes, were employed to elucidate the optical and photochemical mechanisms underlying singlet oxygen generation by unsubstituted metal-free and zinc Pcs and dt-ZnPc. Calculated excited state energies agreed well with experimental results, enabling the prediction of photosensitizer activity based on excited state properties and enhanced spin-orbit coupling (SOC) imparted by the metal center.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143742878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring Nonlinear Optical Properties of Thiazolopyrimidoquinoline Derivatives: A Combined Z-Scan and DFT Investigation.","authors":"Tooba Tabibi, Abbas Ali Esmaeili, Soheil Sharifi, Mohammad Izadyar, Masoud Mollaee, Zahra Dehghani","doi":"10.1007/s10895-025-04265-3","DOIUrl":"https://doi.org/10.1007/s10895-025-04265-3","url":null,"abstract":"<p><p>Nonlinear optical (NLO) properties of thiazolopyrimidoquinoline derivatives containing different substituents on the benzene ring were studied. Correlation between the molecular structure and the dipole moment of compounds investigated by the Z-scan technique and density functional theory (DFT) of the Gaussian 09 program. All the structures were optimized at the M06-2X/6-311G level. It was found that one of the thiazolopyrimidoquinoline derivatives, 6-(3,4-dihydroxyphenyl)-9,9-dimethyl-1,2,6,9,10,11-hexahydro-5H-thiazolo[2',3':2,3]pyrimido[4,5-b]quinoline-5,7(8H)-dione (4a) has larger nonlinear absorption coefficient (β), nonlinear refractive index n₂ and dipole moment compare to other derivatives, showing promising properties for NLO applications. The study on absorption and fluorescence also showed that compound 4a has a large base-level dipole. This situation occurred while the optical band gaps is the same (2.8±0.4 eV) for all compounds. Experimental and theoretical results confirmed that NLO properties of 4a related to the dipole moment.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143742396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chromogenic and Fluorogenic Schiff Bases for Toxic Analyte Detection: A Review on ESIPT-Based Recognition.","authors":"Duraisamy Udhayakumari","doi":"10.1007/s10895-025-04271-5","DOIUrl":"https://doi.org/10.1007/s10895-025-04271-5","url":null,"abstract":"<p><p>Schiff base probes have emerged as highly effective chromogenic and fluorogenic sensors for the selective detection of toxic cations and anions. Among various sensing mechanisms, Excited-State Intramolecular Proton Transfer (ESIPT) has gained significant attention due to its rapid response, high sensitivity, and tunable optical properties. This review highlights recent advancements in ESIPT-based Schiff base probes for toxic analyte recognition, emphasizing their structural design, sensing mechanisms, and practical applications. The interplay between Schiff base frameworks and ESIPT dynamics enhances signal transduction, enabling the visual and fluorescence-based detection of toxic analytes and other environmental pollutants. The review also explores emerging trends in receptor development, including multi-analyte detection, real-time monitoring, and bioimaging applications. A comparative analysis of various Schiff base sensors highlights their selectivity, detection limits, and practical usability in environmental and biological systems. This comprehensive overview aims to provide insights into the future design of ESIPT-driven Schiff base receptors for enhanced toxic analyte detection and environmental monitoring.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143743224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine Learning-Assisted Carbon Quantum Dot-Enhanced Fluorescent Probe for the Detection of Zn²⁺ in Sweat.","authors":"Tingwei Pang, Xingyu Tao, Pengyan Zhuang, Mengqi Wu, Jinlong Li, Haiwang Huang, Jianping Sun, Jingru Liu","doi":"10.1007/s10895-025-04266-2","DOIUrl":"https://doi.org/10.1007/s10895-025-04266-2","url":null,"abstract":"<p><p>Zinc, an indispensable trace element for human body, plays a vital role in numerous physiological processes. While current methods for detecting Zn²⁺ exhibit high sensitivity and specificity, they typically rely on complex instrumentation and entail laborious sample preparations. This study synthesized highly selective fluorescent carbon quantum dots (CQDs) with microcrystalline cellulose extracted from biological waste as the raw material. The synthesized CQDs, leveraging their superior aggregation-induced emission (AIE) properties, enabled the detection of trace levels of Zn²⁺ in sweat and maintained stable fluorescence performance even in the presence of other chemical species. Furthermore, a machine learning-powered detection framework was developed, synergizing spectral feature clustering with a lightweight MobileViT architecture. This intelligent system boosted Zn²⁺ identification accuracy to 82.4% through automated analysis of 650 fluorescence profiles, while enabling real-time quantification. The machine learning-optimized workflow achieved exceptional performance (LOD: 0.17 μM) even in multi-interferent sweat matrices. This machine learning-enhanced CQD-based biosensing method establishes a transformative approach for next-generation trace element monitorin.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143742591","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design of Highly Fluorescent Imidazole-Based Metal-Free D-Π-A Dye for DSSC Application.","authors":"Ravi C, Amnah Mohammed Alsuhaibani, Moamen S Refat, Ravindra M Kempegowda, C Pandurangappa","doi":"10.1007/s10895-025-04278-y","DOIUrl":"https://doi.org/10.1007/s10895-025-04278-y","url":null,"abstract":"<p><p>In this study, the photophysical, electronic, and optoelectronic properties of 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole (DS-1) were investigated using a combination of experimental and theoretical approaches. The surface morphology of DS-1 was analysed using Scanning Electron Microscopy (SEM), revealing a rod-like structure with non-uniform distribution, while Energy Dispersive X-ray Analysis (EDAX) confirmed its elemental composition. Solvatochromic studies demonstrated a significant bathochromic shift in absorption and fluorescence maxima with increasing solvent polarity, indicating enhanced excited-state stabilization through solute-solvent interactions. A notable Stokes shift in hydrogen-bonding solvents highlighted strong intramolecular charge transfer (ICT) effects. The ground and excited-state dipole moments were estimated using solvatochromic correlations, revealing a higher dipole moment in the excited state, confirming significant electronic redistribution upon excitation. Mulliken atomic charge analysis further supported solvent-induced electronic polarization, with DMSO showing the highest charge redistribution due to strong solute-solvent interactions. Frontier Molecular Orbital (FMO) analysis revealed a HOMO-LUMO gap of 3.149 eV, suggesting absorption in the UV-visible region. Global Chemical Reactivity Descriptors (GCRD) were used to estimate chemical hardness, electrophilicity, and nucleophilicity, indicating the potential optoelectronic stability of DS-1. To explore practical applications, DS-1 was incorporated as a sensitizer in Dye-Sensitized Solar Cells (DSSCs). The fabricated DSSC exhibited a moderate power conversion efficiency (PCE) of 1.75%, with an open-circuit voltage (V_oc) of 653.3 mV, short-circuit current density (J_sc) of 4.74 mA/cm², and a fill factor (FF) of 56.73%. The findings suggest that structural modifications, such as π-conjugation extension and donor-acceptor engineering, could improve light absorption and charge transport properties, making DS-1 a promising candidate for optoelectronic and photovoltaic applications.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143742132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microwave-Assisted Synthesis of Triphenyl Amine-Based Phenyl Quinazolines: Investigation of Photophysical and Fluorescence Switching Behavior.","authors":"Pravinkumar Selvam, Ashok Kumar Sk, Kiran B Manjappa","doi":"10.1007/s10895-025-04249-3","DOIUrl":"https://doi.org/10.1007/s10895-025-04249-3","url":null,"abstract":"<p><p>Stimuli-responsive fluorescent materials with donor-acceptor systems hold significant potential for sensing applications. This study presents the synthesis, characterization, and photophysical properties of triphenylamine-cored mono (P1), triphenylamine-cored di (P2), and tri (P3) quinazolines using microwave-assisted methods. Probes exhibit fluorescence properties in solid state and solution, with positive solvatochromism observed as solvent polarity increased from toluene to DMSO. The presence of quinazoline acts as an electron-deficient group, while triphenylamine is an electron donor. The probes exhibited reversible switching behaviour in the solution state, indicating their sensitivity to volatile trifluoroacetic acid (TFA) and triethyl amine (TEA) as confirmed by spectrophotometric and spectrofluorimetric studies. The pKa values of P1, P2 and P3 were found to be 4.00, 4.34 and 3.68 respectively and probes P1 and P2 are highly dynamic during acid-base switching behaviour. The TGA analysis reveals that probe P1 is more stable compared to P2 and P3. The photophysical and protonation mechanisms were studied through DFT/TD-DFT calculations. The acid base switching behavior was successfully defined at three different levels: solid state, solution, and Whatman filter paper loaded with probe.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735717","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of a Quinoline-Coumarin Fluorescent Probe and its Applications.","authors":"Mingya Wang, Junli Shi, Duanlin Cao, Linxiu Zhao","doi":"10.1007/s10895-025-04257-3","DOIUrl":"https://doi.org/10.1007/s10895-025-04257-3","url":null,"abstract":"<p><p>In this study, probe T is synthesized via a condensation reaction from 7-diethylamino-3-formylcoumarin and 2-(quinolin-8-yloxy) acetohydrazide. It demonstrates a strong recognition ability for Cu²⁺ and S^2- in the CH₃CN/HEPES (9:1, V/V, pH = 7.34) buffer system. Upon the addition of Cu²⁺, the probe solution undergoes a visible color change from yellow-green to brown-yellow, with a noticeable red shift of 30 nm in the maximum absorption wavelength. Under UV light, the solution fluorescence is significantly quenched, with a quenching rate of 98.6% and a detection limit of 0.289 µmol/L. The complex T-Cu²⁺ formed by probe T and Cu²⁺ enables continuous recognition of S^2-, demonstrating a fluorescence recovery phenomenon with a recovery rate of 88.9% and a detection limit of 0.01 µmol/L. Probe T demonstrates excellent recognition ability for Cu²⁺ and S^2- at pH 4 ~ 9 and can be recycled for 4 times. Additionally, probe T was effectively employed in fabricating test strips for the rapid and convenient detection of Cu²⁺ and S^2-, and for determining Cu²⁺ and S^2- in living cells, owing to its excellent permeability and low cytotoxicity.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Computational, DFT Calculations, Photophysical and Docking Studies of Novel Fluorescent Pyrimidine-Chlorothymol Hybrid as Potent Antimicrobial Agent.","authors":"S Chandrasekhar, B S Prathibha, S Bindu, M S Raghu, M K Prashanth, K Yogesh Kumar, Fahd Alharethy, Byong-Hun Jeon","doi":"10.1007/s10895-025-04274-2","DOIUrl":"https://doi.org/10.1007/s10895-025-04274-2","url":null,"abstract":"<p><p>Molecular fluorescent probes have found numerous applications in material science and biology. Fluorescently labelled heterocyclic compounds are found usage in light-emitting diodes, high throughput screening, bioanalytical applications, and diagnostics. Hence, this study focuses on the synthesis of a novel functionalized 4-((6-chloro-2-(trifluoromethyl)pyrimidin-4-yl)amino)-2-isopropyl-5-methyl phenol (CTPP) molecule using molecular hybridization approach as an antimicrobial agent and fluorescent probe. The synthesized CTPP molecule was characterized utilizing various spectroscopic techniques. The synthesized CTPP molecule was validated for their antimicrobial studies. With MIC values of 11.8 ± 0.26 and 14.6 ± 0.35 µM against S. aureus and C. albicans strains, respectively, the CTPP molecule significantly surpassed the reference medications streptomycin and fluconazole. The molecular docking results revealed that CTPP molecules has shown favourable binding interactions with good binding site energies against the target 3VO8 and 7PJC proteins. Computational studies were performed using the DFT method with a B3LYP/6-311G basis set used to explore the molecular geometry, global reactive descriptors, MEP, absorption, emission, ELF, LOL, RDG and NLO characteristics. It was discovered that the CTPP molecule's calculated NLO values were superior to reference molecule urea in both the gas and solvent phases. Moreover, the first and second hyperpolarizability values for CTPP molecule in gas and DMSO phase indicate that they could be employed as good nonlinear optical materials. The results of both theoretical and experimental research demonstrate that the CTPP molecule is a promising one that can be applied to NLO-based products in the optoelectronic industry.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sensitive and Facile Detection of Vitamin D Based on Fluorescent Labeled Aptamer Probe and Exonuclease I-Assisted Signal Amplification.","authors":"Xinqiu Xu, Chaofan Jia, Fengjiao Zhang, Hao Li, Weilei Gong, Changqin Wang, Yin Wei","doi":"10.1007/s10895-025-04282-2","DOIUrl":"https://doi.org/10.1007/s10895-025-04282-2","url":null,"abstract":"<p><p>This study presents a rapid, simple aptamer-based fluorescence sensor using fullerenes as a quencher for detecting vitamin D3. Fullerenes, with its π-electron cloud, acts as a powerful electron acceptor, facilitating Förster resonance energy transfer (FRET) from carboxyfluorescein (FAM). The aptamer, labeled with 5'6-FAM, adsorbs onto the fullerenes surface through hydrogen bonding and π-π stacking interactions, leading to fluorescence quenching. Upon vitamin D3 binding, the aptamer forms a hairpin structure that prevents adsorption onto the fullerenes surface, restoring fluorescence. The fullerenes were characterized using UV-Vis, FT-IR, Raman spectroscopy, SEM, TEM, and zeta potential measurements. The sensor's response to varying vitamin D3 concentrations was analyzed with a fluorescence spectrometer, revealing a linear detection range of 0-600 nM and a detection limit of 200 nM, which improved to 50 nM with exonuclease I. The sensor demonstrated a recovery rate of 88.4%-96.3% for vitamin D3 in water samples, confirming its feasibility for practical applications. In addition, our proposed sensor exhibited good repeatability (3.27%) and stability (90%). The innovative use of fullerenes as a fluorescence quencher, along with the aptamer's specific binding to vitamin D3, provides a novel and highly sensitive avenue for vitamin D3 detection.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735719","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the Impact of Heavy Atom Substitutions (Se, Te) on the CB16-Based Non- Fullerene Acceptor for High-Performance Organic Solar Cells: DFT and TD-DFT Study.","authors":"Walid Taouali, Kamel Alimi","doi":"10.1007/s10895-025-04268-0","DOIUrl":"https://doi.org/10.1007/s10895-025-04268-0","url":null,"abstract":"<p><p>Heavy atom substitution is a promising strategy for enhancing organic solar cells (OSCs) performance. This study explores the optoelectronic impact of such substitution on the recently synthesized non-fullerene acceptor CB16 (C₀). Specifically, two derivatives, C₁ and C₂, were designed, replacing sulfur (S) with two distinct heavy heteroatoms selenium (Se) and tellurium (Te), respectively. Their photophysical and optoelectronic characteristics have been investigated through density functional theory (DFT) and time-dependent DFT simulations using the HSEH1PBE/6-311G(d,p) method. The computational investigations covered a wide range of properties, including electronic structure and bonding characteristics, electronic density and stability, reorganization energy, absorption properties and non-linear optical response. Interestingly, in both C₁ and C₂, the energy difference between the highest occupied and the lowest unoccupied molecular orbitals (HOMO-LUMO) was significantly reduced, decreasing from1.71 eV in C₀ to 1.64 eV in C₁ and 1.54 eV in C₂. Similarly, the simulation results showed several enhanced properties in both derivatives compared to C₀, with C₂ demonstrating markedly greater improvements such as enhanced dipole moment (2.35D), red-shifted absorption indicating enhanced light-harvesting potential, and extended excited state lifetime (4.94 ns) owing it to its low hole reorganization energies (λh ~ 0.173 eV). Analysis of molecular orbitals, transition density matrix, and bonding characteristics suggests that Se and Te substitutions facilitate improved intramolecular charge transfer and enhanced non-linear optical response and provide a higher photovoltaic potential. These findings highlight the effectiveness of heavy atom substitution in tuning optoelectronic properties and the potential of targeted heavy tellurium atom substitution for the development of next-generation high-performance organic solar cells.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143719722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}