Journal of Fluorescence最新文献

A Novel o-vanillin-based Triimine-Schiff Base as an Effective Blue-green Emissive Fluorophore in Solution. 一种新型的邻香草素基三亚胺-希夫碱在溶液中作为一种有效的蓝绿发射荧光团。

IF 3.1 4区化学

Journal of Fluorescence Pub Date : 2025-10-09 DOI: 10.1007/s10895-025-04461-1

Özlem Güngör, Levent Nuralin

{"title":"A Novel o-vanillin-based Triimine-Schiff Base as an Effective Blue-green Emissive Fluorophore in Solution.","authors":"Özlem Güngör, Levent Nuralin","doi":"10.1007/s10895-025-04461-1","DOIUrl":"https://doi.org/10.1007/s10895-025-04461-1","url":null,"abstract":"Ortho-hydroxy symmetric diimine-Schiff base 6,6'-(((2-nitro-1,4-phenylene)bis(azanylylidene))bis(methanylylidene))bis(2-methoxyphenol) (D1) was prepared by using 2-nitro-para-phenylenediamine and ortho-vanillin. Nitro group of diimine has been completely reduced into aromatic amine, and then reacted with 4-chlorobenzaldehyde to obtain a new asymmetric triimine-Schiff base 6,6'-(((2-((4-chlorobenzylidene)amino)-1,4-phenylene)bis(azanylylidene)) bis(methanylylidene))bis(2-methoxyphenol) (T1). Spectral structure analyses reveal that this molecule exists in OH tautomeric form in the solid state and solution, attributed to a strong intramolecular hydrogen bond interaction between the phenolic protons and nitrogen atoms. The effects of solvent polarity and different excitation wavelengths (λexc = 365-640 nm) on the excited state intramolecular proton transfer (ESIPT) process have been examined by absorption and emission spectra. After excitation at 365 and 385 nm, T1 shows bright blue-green, bluish-green and greenish-blue light, and emission band is centered at λmax = 473-481 nm and 472-493 nm in these solutions, causing noticeable changes in the intensity. The fluorescence spectra display different λem at the excitation wavelengths of 470 and 530 nm, whereas T1 is non-emissive in all solutions. The optical properties of triimine have been investigated graphically by Tauc and Absorbance Spectrum Fitting (ASF) methods using UV-Vis absorbance spectroscopy. Some physicochemical and pharmacokinetic parameters have been determined through in silico SwissADME technique.","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251407","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}

引用次数: 0

A Serinol-Modified 1,8-Naphthalimide Fluorescent Probe for Selective Detection of H₂S in Human Serum and Hypertensive Patients. 丝氨酸醇修饰的1,8-萘酰亚胺荧光探针选择性检测人血清和高血压患者中的H₂S。

IF 3.1 4区化学

Journal of Fluorescence Pub Date : 2025-10-09 DOI: 10.1007/s10895-025-04582-7

Aleksandar Széchenyi, Mateja Budetić, Mirela Samardžić, Maroje Stanković, Ines Drenjančević, Nikolina Kolobarić, Barna Kovács, Beáta Lemli, Gábor Mikle, Andrea Dandić

{"title":"A Serinol-Modified 1,8-Naphthalimide Fluorescent Probe for Selective Detection of H₂S in Human Serum and Hypertensive Patients.","authors":"Aleksandar Széchenyi, Mateja Budetić, Mirela Samardžić, Maroje Stanković, Ines Drenjančević, Nikolina Kolobarić, Barna Kovács, Beáta Lemli, Gábor Mikle, Andrea Dandić","doi":"10.1007/s10895-025-04582-7","DOIUrl":"https://doi.org/10.1007/s10895-025-04582-7","url":null,"abstract":"This research involved the design, preparation, and both structural and fluorescent characterization of a novel fluorescent probe (probe 2) for H2S detection in human blood serum as well as in samples from patients with hypertension. The fluorophore 1,8-naphthalimide was selected, while an azide group served as the chemical reactive site for H2S. To increase the bioavailability of the prepared fluorescent probe, the basic 1,8-naphthalimide scaffold was modified by introducing a 2-aminopropane-1,3-diol (serinol) moiety. Fluorescence spectra were recorded to evaluate the effects of pH, time, selectivity, and H₂S concentration on fluorescence intensity. The detection limit of the target fluorescent probe was found to be 0.16 µmol L-1. Probe 2 was successfully employed for the detection of H₂S in human blood serum, with a measured concentration of 17.98 µmol L⁻¹. The accuracy of H₂S quantification was validated using the standard addition method and confirmed by UV-Vis spectrophotometry employing the methylene blue assay, whereby the concentration was found to be 17.32 µmol L⁻¹. Ultimately, probe 2 was utilized to determine H₂S levels in samples from patients with hypertension, revealing decreased concentrations relative to the concentration observed in a human serum sample as a healthy control.","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251468","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}

引用次数: 0

Synchronous Fluorescence Spectroscopy to Monitor Relevant Biochemicals over Zika-Virus-Like Particles' Production. 同步荧光光谱法监测寨卡病毒样颗粒生产过程中的相关生化物质。

IF 3.1 4区化学

Journal of Fluorescence Pub Date : 2025-10-08 DOI: 10.1007/s10895-025-04559-6

Vinícius Aragão Tejo Dias, Júlia Dezanetti da Silva, Júlia Públio Rabello, Fernanda Angela Correia Barrance, Milena Miyu Teruya, Marilda Keico Taciro, Ana Paula Jacobus, Jaci Leme, Thaissa Consoni Bernardino, Soraia Attie Calil Jorge, Eutimio Gustavo Fernández Núñez

{"title":"Synchronous Fluorescence Spectroscopy to Monitor Relevant Biochemicals over Zika-Virus-Like Particles' Production.","authors":"Vinícius Aragão Tejo Dias, Júlia Dezanetti da Silva, Júlia Públio Rabello, Fernanda Angela Correia Barrance, Milena Miyu Teruya, Marilda Keico Taciro, Ana Paula Jacobus, Jaci Leme, Thaissa Consoni Bernardino, Soraia Attie Calil Jorge, Eutimio Gustavo Fernández Núñez","doi":"10.1007/s10895-025-04559-6","DOIUrl":"https://doi.org/10.1007/s10895-025-04559-6","url":null,"abstract":"This work evaluates using synchronous fluorescence spectroscopy with chemometric modeling techniques, Partial Least Squares (PLS), and Artificial Neural Network (ANN), to monitor key biochemical parameters during Zika virus-like particle (Zika-VLP) production. The study aimed to predict concentrations of lactate (Lac), glutamine (Gln), glutamate (Glu), ammonium (NH4+), total protein (Tp), viable cell density (Xv), cell viability (Cv), and viral titer (VT) from offline synchronous fluorescence spectra at various wavelength differences (Δλ) captured throughout bioreactor assays. Biochemical parameters were initially monitored using standard methods. Both PLS and ANN models demonstrated good predictive capabilities for several parameters, with ANN generally outperforming PLS in accuracy and lower error rates. The study found that Δλ = 80 nm spectra, both processed and raw, yielded the best results, although the optimal preprocessing method varied by parameter. The model's predictive accuracy was assessed using Mean Relative Error (MRE) in percentage, showing promising results, especially for parameters like glutamate (1.1%), glutamine (1.6%), ammonium (4.0%), and viral titer (5.8%) when ANN was used as a modeling technique. Transmission electron microscopy confirmed the successful production of Zika-VLP, with sizes consistent with previous reports. Synchronous fluorescence spectroscopy, coupled with appropriate spectral preprocessing and chemometric modeling, is a viable technique for monitoring multiple parameters during Zika-VLP production.","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251429","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}

引用次数: 0

Medicinal and Chemosensing Applications of Chitin-Based Materials: A Comprehensive Review. 几丁质基材料的药用和化学传感应用综述

IF 3.1 4区化学

Journal of Fluorescence Pub Date : 2025-10-08 DOI: 10.1007/s10895-025-04578-3

Alaa Shafie, Amal Adnan Ashour

{"title":"Medicinal and Chemosensing Applications of Chitin-Based Materials: A Comprehensive Review.","authors":"Alaa Shafie, Amal Adnan Ashour","doi":"10.1007/s10895-025-04578-3","DOIUrl":"https://doi.org/10.1007/s10895-025-04578-3","url":null,"abstract":"Chitin, a naturally occurring biopolymer composed of β-(1-4)-linked N-acetyl-D-glucosamine units, has attracted significant attention for its versatile applications in medicine, environmental monitoring, and chemical sensing. Its β-(1-4) glycosidic bonds confer structural rigidity and chemical reactivity, enabling diverse biological and functional activities. Chitin derivatives, obtained through chemical modifications such as deacetylation, carboxymethylation, or grafting, expand the polymer's functional scope, enhancing solubility, bioactivity, and compatibility for specific applications. Chitin-based materials, including films, nanoparticles, and composites, exploit these intrinsic properties for antibacterial, antifungal, anti-inflammatory, anticancer, and antioxidant activities. Furthermore, these materials have been engineered into sensitive and selective colorimetric and fluorimetric chemosensors for detecting heavy metals, anions, and other analytes in biological, environmental, and agricultural contexts. This review provides a comprehensive overview of recent advances in chitin derivatives and chitin-based materials, highlighting how the polymer structure and chemical modifications underpin their diverse biological and sensing applications.","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251455","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}

引用次数: 0

Indoleamine-2,3-Dioxygenase 1 Enzyme Inhibition: a Useful Target to Screen Chemicals for their Therapeutic Potential. 吲哚胺-2,3-双加氧酶1酶抑制：筛选化学物质治疗潜力的有用靶标。

IF 3.1 4区化学

Journal of Fluorescence Pub Date : 2025-10-07 DOI: 10.1007/s10895-025-04564-9

Gayatri Sawale, Santosh Ghuge, Sadhana Sathaye

{"title":"Indoleamine-2,3-Dioxygenase 1 Enzyme Inhibition: a Useful Target to Screen Chemicals for their Therapeutic Potential.","authors":"Gayatri Sawale, Santosh Ghuge, Sadhana Sathaye","doi":"10.1007/s10895-025-04564-9","DOIUrl":"https://doi.org/10.1007/s10895-025-04564-9","url":null,"abstract":"Indoleamine 2,3-dioxygenase 1 (IDO1) is a key immunoregulatory enzyme that catalyzes the oxidative cleavage of L-tryptophan to N-formyl kynurenine, playing a critical role in immune tolerance and various pathological conditions, including cancer, autoimmune diseases, cataractogenesis, and neurodegenerative disorders. In this study, molecular docking was performed using a phytochemical library to identify compounds with strong binding affinity and favorable interactions within the IDO1 active site. Based on these in silico findings, selected compounds were further evaluated using a newly developed and cost-effective optimized fluorescence-based assay employing lens homogenate enzyme preparations to quantitatively assess IDO1 activity. Dose-response experiments revealed that several phytochemicals exhibited significant concentration-dependent inhibition of IDO1, with promising IC₅₀ values. The consistency between docking results and experimental inhibition supports the potential of these compounds as IDO1 inhibitors. This integrated in silico-in vitro approach provides a reliable platform for screening IDO1 modulators and identifies promising natural inhibitors for further development as therapeutics for IDO1-associated diseases.","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145238811","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}

引用次数: 0

Luminescence and Thermometric Properties of Ba₂LaSbO₆:Eu³⁺/g-C₃N₄ Mixed Materials. Ba2LaSbO6:Eu3+/g-C3N4混合材料的发光和测温性能

IF 3.1 4区化学

Journal of Fluorescence Pub Date : 2025-10-06 DOI: 10.1007/s10895-025-04580-9

Zitong Zhang, Shuixian Yao, Jun Cheng, Fangfang Hu, Rongfei Wei, Hai Guo

{"title":"Luminescence and Thermometric Properties of Ba2LaSbO6:Eu3+/g-C3N4 Mixed Materials.","authors":"Zitong Zhang, Shuixian Yao, Jun Cheng, Fangfang Hu, Rongfei Wei, Hai Guo","doi":"10.1007/s10895-025-04580-9","DOIUrl":"https://doi.org/10.1007/s10895-025-04580-9","url":null,"abstract":"In this study, a series of Ba2La1- xSbO6:xEu3+ (x = 0, 5, 10, 15, 20, 25 mol%) phosphors and graphitic carbon nitride (g-C3N4) powders were synthesized via a high-temperature solid-phase method. Their structural and luminescent properties are characterized by X-ray diffraction, scanning electron microscopy, and photoluminescence spectra. Upon excitation at 273 nm, Ba2LaSO6:Eu3+ exhibits pronounced red emission, demonstrating anti-thermal quenching behavior within the temperature range of 313-453 K. At 453 K, its emission intensity reaches 131.3% of its initial intensity measured at 313 K. In contrast, g-C3N4 shows rapid thermal quenching, with emission intensity dropping to 12.0% at 573 K compared to that at 313 K. A mixed material, composed of Ba2LaSO6:10 mol%Eu3+ and g-C3N4, demonstrates dual-mode thermometric performance. Using fluorescence intensity ratio (FIR), the maximum absolute sensitivity (Sa) and relative sensitivity (Sr) are determined to be 1.34% K-1 (522 K) and 1.53% K-1 (368 K), respectively. Temperature characterization using color coordinate (CIE) shifts achieves maximum Sa and Sr values of 0.16% K-1 (313 K) and 0.63% K-1 (313 K), respectively. Additionally, the mixed material exhibits excellent repeatability, achieving a repeatability parameter (R) of 98.8% for FIR and 98.9% for CIE measurements across five temperature cycles. These results underscore the potential of the mixed material for self-calibrating optical thermometers.","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145238809","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}

引用次数: 0

Quantum Dots: Catalysts for a New Era of Precision Medicine and Biomedical Innovation. 量子点：精准医学和生物医学创新新时代的催化剂。

IF 3.1 4区化学

Journal of Fluorescence Pub Date : 2025-10-06 DOI: 10.1007/s10895-025-04452-2

Ali Alsuraifi, Mohammed M Mouzan, Abdullah Algzaare, Zaid Aqeel, Umalbaneen I Al-Essa, Noor Alhuda R Mohammed, Abdullah Ayad

{"title":"Quantum Dots: Catalysts for a New Era of Precision Medicine and Biomedical Innovation.","authors":"Ali Alsuraifi, Mohammed M Mouzan, Abdullah Algzaare, Zaid Aqeel, Umalbaneen I Al-Essa, Noor Alhuda R Mohammed, Abdullah Ayad","doi":"10.1007/s10895-025-04452-2","DOIUrl":"https://doi.org/10.1007/s10895-025-04452-2","url":null,"abstract":"Quantum dots have emerged as transformative nanomaterials whose extraordinary optical and electronic properties are revolutionizing precision medicine and biomedical innovation. This comprehensive review synthesizes multidisciplinary advances from cutting-edge eco-friendly and biogenic synthesis methods to sophisticated surface modification strategies such as ligand engineering, zwitterionic polymer coatings, and congeneric passivation, which together increase biocompatibility, reduce nonspecific binding, and prolong in vivo circulation. We explore the development of multifunctional hybrid nanocomposites, including QD-gold nanostars and QD/MoS₂ systems, which exhibit remarkable performance in multimodal imaging, fluorescence-guided surgery, and smart drug delivery applications. Furthermore, this review highlights the pivotal role of QDs in photothermal and photodynamic therapies, where their capacity to convert light into localized therapeutic effects paves the way for innovative cancer and dental treatments. Emphasis is placed on the integration of QDs as traceable carriers for targeted drug delivery, enabling real-time monitoring and controlled release via pH-sensitive and enzyme-responsive systems. Despite persistent challenges such as scalability, reproducibility, and concerns over heavy metal toxicity, ongoing interdisciplinary research is steadily overcoming these hurdles. By merging innovative synthesis, precise surface engineering, and strategic hybridization, QDs are positioned as critical components of next-generation diagnostic and therapeutic platforms that promise personalized, minimally invasive, and highly effective treatment modalities.","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145232816","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}

引用次数: 0

CaSi₂O₅:Sm³⁺ Orange -Red Emitting Phosphors for Latent Fingerprint Detection Application. CaSi2O5:Sm3+橙红色发光荧光粉在潜在指纹检测中的应用。

IF 3.1 4区化学

Journal of Fluorescence Pub Date : 2025-10-04 DOI: 10.1007/s10895-025-04574-7

Pranjal Pathak, Janita Saji, Durga Verma, Brijlata Sharma, Anup Mishra, Vikas Dubey

{"title":"CaSi2O5:Sm3+ Orange -Red Emitting Phosphors for Latent Fingerprint Detection Application.","authors":"Pranjal Pathak, Janita Saji, Durga Verma, Brijlata Sharma, Anup Mishra, Vikas Dubey","doi":"10.1007/s10895-025-04574-7","DOIUrl":"https://doi.org/10.1007/s10895-025-04574-7","url":null,"abstract":"Orange-red emitting CaSi2O5:xSm3+ (x = 0.1, 0.2, 0.5, 1, 1.5, 2, and 2.5 mol% of Sm3+) phosphors were synthesized by a high-temperature solid-state reaction. In this study, the crystal structure, phase purity, functional group presence, and their bending and stretching vibrations, photoluminescence (PL) spectra, thermoluminescence (TL) spectra, and colour purity was systematically investigated. The phosphor exhibits a strong excitation with the charge transfer band (CTB) of O2- and Sm3+ at 263 nm. Under 263 nm excitation, the CaSi2O5:Sm3+ phosphor shows characteristic peaks at 595 nm and 629 nm, which are attributed to the characteristic 4G5/2→6H7/2 and 4G5/2→6H9/2 transitions of the Sm3+ ions, respectively. The doping concentration x = 2 mol% is found to be the optimal doping concentration. The CIE coordinates of the optimal concentration phosphor CaSi2O5:2Sm3+ are found to be (0.589, 0.41) in the orange-red region with a colour purity percentage of 96.93%. Judd-Ofelt analysis was also carried out with the photoluminescence emission spectrum, in order to investigate the transition dynamics. Fingerprints were developed on non-porous glass and aluminium foil substrates. The experimental results display that the CaSi2O5:xSm3+ phosphors have a huge potential for practical applications.","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145225271","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}

引用次数: 0

Perylene Diimides (PDI) with Electronic Donor Core-Substituted Structures for Application of Solar Cell Materials by Theoretical Study (Showing PCE > 18.7%). 具有电子给体核取代结构的苝二酰亚胺（PDI）在太阳能电池材料中的应用的理论研究（显示PCE > 18.7%）。

IF 3.1 4区化学

Journal of Fluorescence Pub Date : 2025-10-04 DOI: 10.1007/s10895-025-04499-1

Ali Raza Ayub, Sidra Rafiq, Umer Yaqoob, Salba, Hui Li

{"title":"Perylene Diimides (PDI) with Electronic Donor Core-Substituted Structures for Application of Solar Cell Materials by Theoretical Study (Showing PCE > 18.7%).","authors":"Ali Raza Ayub, Sidra Rafiq, Umer Yaqoob, Salba, Hui Li","doi":"10.1007/s10895-025-04499-1","DOIUrl":"https://doi.org/10.1007/s10895-025-04499-1","url":null,"abstract":"Five novel unfused non-fullerene acceptors were rationally designed via molecular engineering of a benchmark PDI-based molecule, achieving predicted power conversion efficiencies (PCEs) exceeding 18.7%. Comprehensive theoretical investigations employing density functional theory (DFT) and time-dependent DFT (TD-DFT) with the 6-31G(d, p) basis set elucidated the planarity of molecular geometries, molecular electrostatic potential (MEP) distributions, excitation energies, light-harvesting efficiencies, molar absorption coefficients, binding energies, density of states, and transition density matrices. The tailored structures exhibit strong optical absorption in the 589-618 nm range and favorable ealectronic transitions, as demonstrated by UV-Vis spectral simulations and transition density matrix analyses. Enhanced photovoltaic characteristics were observed, including reduced hole reorganization energies (as low as -0.26 eV, compared to 0.30 eV for the reference PDI), optimal open-circuit voltages (Voc) between - 1.32 and 1.54 eV, and improved charge injection capabilities. These advances are anticipated to translate into superior photovoltaic performance in polymer solar cells (PSCs), with the simulated PCE values surpassing those of the experimentally reported parent molecule. Collectively, these results highlight the significant promise of the newly designed acceptors for next-generation PSC technologies.","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145225354","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}

引用次数: 0

Optimizing Charge Transport Properties of Dithieno[3,2-b:2',3'-d] Pyrrole-Based Hole Transport Materials for Perovskite Solar Cells: a DFT Study. 钙钛矿太阳能电池中二噻吩[3,2-b:2',3'-d]吡咯基空穴输运材料的电荷输运性能优化：DFT研究

IF 3.1 4区化学

Journal of Fluorescence Pub Date : 2025-10-03 DOI: 10.1007/s10895-025-04565-8

Nabeel Shahzad, Muhammad Ishaq, Aqsa Laraib, Tazeem Fatima, Rida Fatima, Waqas Akram, Javed Iqbal

{"title":"Optimizing Charge Transport Properties of Dithieno[3,2-b:2',3'-d] Pyrrole-Based Hole Transport Materials for Perovskite Solar Cells: a DFT Study.","authors":"Nabeel Shahzad, Muhammad Ishaq, Aqsa Laraib, Tazeem Fatima, Rida Fatima, Waqas Akram, Javed Iqbal","doi":"10.1007/s10895-025-04565-8","DOIUrl":"https://doi.org/10.1007/s10895-025-04565-8","url":null,"abstract":"Designing novel hole-transporting materials with optimal electronic properties, efficient charge mobility, and good processability is essential to advancing the performance of perovskite solar cells (PSCs). In this study, we report the rational design and quantum chemical investigation of a series of pyrrole-based small molecules (H16-A to H16-H) employing a donor-π-acceptor (D-π-A) configuration. The molecular scheme features a pyrrole core and dimethoxy triphenylamine (DMTPA) donor, bridged via a benzene linker and different electron-acceptor groups. The density functional theory (DFT) results demonstrated that designed HTMs have stabilized HOMO energy levels (-5.01 to -5.19 eV), low HOMO-LUMO energy gap (0.81 to 1.84 eV), less optical absorption on the visible region ([Formula: see text] ≤ 390 nm), and superior solubility compared with the reference molecule (H16). The low binding energy (Eb) and high light harvesting efficiency (LHE) indicated that designed HTMs have higher photocurrent flow ability. A series of charge transfer parameters related to excited state properties including charge transfer distance (Dindex), amount of charge transfer (qCT), t-index, H-index, hole-electron overlap (S±), and inter fragment charge transfer (IFCT) were computed. Moreover, low reorganization energy (0.2780 to 0.3066 eV), high hole-hopping rate (~ ×1012 s-1), larger transfer integrals (0.3083 to 0.3551 eV), and higher total amount of charge transfer revealed that designed HTMs have effective hole transport ability for PSC. The outstanding performance of molecules H16-A to H16-H highlights their strong potential as promising candidates for the development of high-efficiency perovskite solar cells, with prospective applications in future commercial photovoltaic technologies.","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145212867","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}

引用次数: 0