Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献

{"title":"Credentials of chromone based probe as colorimetric sensor for the detection of Cu2+ ion: design of test paper kit and potential anticancer activity","authors":"Mukul Bikash Maity ,&nbsp;Panchanan Sahoo ,&nbsp;Gurupada Bairy ,&nbsp;Sourav Kumar Nandi ,&nbsp;Chandan Kumar Ghosh ,&nbsp;Chittaranjan Sinha","doi":"10.1016/j.saa.2025.126638","DOIUrl":"10.1016/j.saa.2025.126638","url":null,"abstract":"<div><div>3-(5-Chloro-2,3-dihydrobenzo[<em>d</em>]thiazol-2-yl)-4<em>H</em>-chromen-4-one (<strong>MCF</strong>) is spectroscopically characterised (FT-IR, UV–Vis, ESI-MS, NMR) and has been used for the chromogenic selective recognition of Cu²⁺ ion in EtOH-H₂O (99:1, <em>v</em>/v) medium in presence of fourteen competitive ions and the limit of detection is 0.6 μM (WHO recommended the permissible limit, 20 μM). The Job's plot identifies the 1:1 M ratio of probe, MCF:Cu²⁺. The Benesi-Hildebrand equation calculates the binding constant, 4.9346 × 10⁴ M⁻¹ which signifies the sufficient stability of probe-analyte composite. A paper kit is designed and has been impregnated with probe. It is dried and has been used for the detection of Cu²⁺ in water. On dipping the probe kit in Cu²⁺ contaminated water with other cations develops yellowish brown color while no change is seen in absence of Cu²⁺. The biocompaitability and non-toxicity of the <strong>MCF</strong> was examined by MTT assay in MDA-MB-231 cell line. The experimental outcome depicted that the probe can be used as a potential therapeutic candidate towards TNBC treatment.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126638"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580736","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 double-locked and neutrophil elastase/hypochlorite activated probe for accurate bioimaging of osteoarthritis","authors":"Min Deng ,&nbsp;Siwei Ai ,&nbsp;Ying Liu ,&nbsp;Hailin Zhang ,&nbsp;Zibo Zhai ,&nbsp;Dan Cheng ,&nbsp;Longwei He ,&nbsp;Songjiao Li","doi":"10.1016/j.saa.2025.126623","DOIUrl":"10.1016/j.saa.2025.126623","url":null,"abstract":"<div><div>In osteoarthritis, hypochlorous acid (HClO)—a critical biomarker of inflammation—and neutrophil elastase (NE)—a key mediator of inflammatory responses—undergo significant changes. Fluorescent probes, which offer high sensitivity and real-time visualization, have been widely employed for osteoarthritis imaging. However, most existing probes are designed to detect only a single biomarker, which can lead to false-positive signals in complex biological environments. In contrast, dual-locked fluorescent probes, which require activation by two distinct biomarkers, offer improved specificity and reliability. These probes are particularly advantageous for multiplexed detection in arthritis-related imaging. To date, no dual-responsive fluorescent probe targeting both HClO and NE has been reported. In this study, we introduce Cou-HN, a dual-locked fluorescent probe that exhibits a significant fluorescence enhancement at 470 nm only when both HClO and NE are present simultaneously. Neither HClO nor NE alone is sufficient to trigger a notable fluorescence response. This dual-activation strategy provides Cou-HN with superior imaging accuracy compared to single-locked probes. Both in vitro and in vivo experiments confirm its excellent performance, highlighting its promise for more precise diagnosis and monitoring of osteoarthritis.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126623"},"PeriodicalIF":4.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556878","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":"Innovative engineering of red-emissive carbon dots for profoundly sensitive and recyclable determination of malachite green in fish tissue","authors":"Yuan Jiao ,&nbsp;Xuewen Miao ,&nbsp;Xiaona Liu ,&nbsp;Yifang Gao ,&nbsp;Junmei Guo ,&nbsp;Chao Liu ,&nbsp;Lizhang Wang ,&nbsp;Tianwei Qian ,&nbsp;Xin Wang ,&nbsp;Shasha Hong","doi":"10.1016/j.saa.2025.126631","DOIUrl":"10.1016/j.saa.2025.126631","url":null,"abstract":"<div><div>Accurate measurement of hazardous synthetic dye is highly attractive for environmental and food safety inspection. Herein, red fluorescent carbon dots (R-CDs) are meticulously engineered by employing Azure A as a fluorophore to optimize the optical characteristics, thereby promoting high-efficiency fluorescence emission at 648 nm. The constructed R-CDs demonstrate excitation-independent characteristics remarkable photostability and superior water solubility. It is encouraging that the developed R-CDs demonstrate a specific response to MG, effectively differentiating it from other substances. The engineered R-CDs demonstrate concentration-responsive fluorescence quenching towards MG, exhibiting rapid response time with a well-defined linear detection range of 0.09–8.21 μM and ultralow detection limit of 24.2 nM. Furthermore, the spike recovery analysis of MG in fish tissue demonstrated robust performance with recoveries of 97.63–106.0 % (RSD &lt;6.37 %), highlighting the analytical reliability for MG identification in aquatic products. The aforementioned results underscore the significant potential of the developed R-CDs for MG detection in aquatic products and bolster their application in food safety inspections.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126631"},"PeriodicalIF":4.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556876","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":"Citrate-capped AuNPs-induced redox reprogramming modulates the TP53–BAX/BCL2–CASP3 Axis, reinforcing antioxidant defense and promoting apoptotic signaling in liver Cancer","authors":"Alaa Elmetwalli ,&nbsp;Sara Abdelsayed ,&nbsp;Mervat G. Hassan ,&nbsp;Ibtisam Aboud Almutairi ,&nbsp;Deema Kamal Sabir ,&nbsp;Hassnaa Elsherbiny ,&nbsp;Ashraf Elsayed","doi":"10.1016/j.saa.2025.126630","DOIUrl":"10.1016/j.saa.2025.126630","url":null,"abstract":"<div><h3>Background</h3><div>Hepatocellular carcinoma (HCC) remains a leading cause of cancer-related mortality worldwide, characterized by limited therapeutic options and poor prognosis. Nanomedicine offers promising approaches to overcome conventional treatment limitations through enhanced targeting capabilities. Gold nanoparticles (AuNPs) have garnered attention due to their exceptional physicochemical properties and biocompatibility. This study investigated the selective anti-cancer activity of citrate-capped AuNPs against HepG2 liver cancer cells compared to normal human fibroblasts (WI-38), focusing on molecular mechanisms underlying differential cytotoxicity.</div></div><div><h3>Methods</h3><div>Citrate-capped AuNPs were synthesized using a modified citrate reduction technique and characterized through complementary analytical methods (FTIR, TEM, XRD, zeta potential, UV–vis spectroscopy). Cytotoxicity was assessed via MTT assay and phase-contrast microscopy. Gene expression analysis using qRT-PCR examined key apoptosis-related markers (TP53, BAX, BCL2, CASP3). Mitochondrial membrane potential was evaluated using Rhodamine-123 fluorescence. Oxidative stress parameters and antioxidant enzyme activities were comprehensively analyzed to elucidate redox modulation.</div></div><div><h3>Results</h3><div>Synthesized AuNPs exhibited spherical morphology (32.6 nm), high crystallinity, and strong negative surface charge (−35 mV). AuNPs demonstrated selective cytotoxicity toward HepG2 cells (IC₅₀: 28.48 μg/mL) compared to WI-38 cells (IC₅₀: 464 μg/mL). Treatment upregulated TP53 and BCL2 expression while downregulating BAX and CASP3, creating a complex apoptotic signaling pattern. AuNPs induced significant mitochondrial membrane potential collapse (82 % reduction at 50 μg/mL). Remarkably, treatment enhanced antioxidant enzyme activities (SOD: +30 %, CAT: +22.4 %, GPx: +15 %) while reducing oxidative stress markers (ROS: -38.3 %, MDA: −30.3 %), suggesting redox reprogramming rather than oxidative damage.</div></div><div><h3>Conclusion</h3><div>Citrate-capped AuNPs selectively induce cytotoxicity in HepG2 cells through TP53 activation, mitochondrial dysfunction, and redox reprogramming. Despite upregulated antioxidant defenses, cancer cells ultimately succumb to AuNPs-induced mitochondrial damage. The differential sensitivity between cancer and normal cells suggests a promising therapeutic potential, leveraging cancer cells' unique metabolic vulnerabilities while minimizing damage to healthy tissues.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126630"},"PeriodicalIF":4.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144570034","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":"Optimizing super-feature selection for machine learning-enhanced spectroscopic analysis in biomedical research","authors":"Jizhou Zhong ,&nbsp;Hany M. Elsheikha ,&nbsp;Ka Lung Andrew Chan","doi":"10.1016/j.saa.2025.126639","DOIUrl":"10.1016/j.saa.2025.126639","url":null,"abstract":"<div><h3>Purpose</h3><div>Machine-learning-powered label-free infrared spectroscopic methods offer significant potential for diagnostic and biomedical applications. However, their applications have been limited by spectral noise, where critical features are often obscured by overlapping bands and data redundancy. Although various feature selection methods have been proposed, many suffer from limitations in consistency and interpretability. To address these challenges, we introduce a novel multi-model machine learning approach that integrates five distinct algorithms to identify a set of “super-features”—spectral features consistently deemed significant across all models.</div></div><div><h3>Principal results</h3><div>This novel workflow outperforms traditional algorithms, achieving superior classification accuracy (&gt;99%) in distinguishing infected from healthy cells, despite using fewer spectral features. To ensure robustness and generalizability, we developed a comprehensive validation strategy that includes independent classifier evaluations, label randomization, and unsupervised analyses. Importantly, the identified super-features accurately differentiated infection states across multiple time points and enhanced the biological interpretability of infection-associated biochemical changes.</div></div><div><h3>Conclusions</h3><div>These findings highlight the potential of advanced multi-model feature selection techniques to enhance the diagnostic power of spectroscopic data in biomedical research, offering high accuracy and valuable biological insights into infection progression.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126639"},"PeriodicalIF":4.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572741","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":"Label Free AIEE-Driven Fluorescent Probe for Oxytetracycline: Integrating TD-DFT Study, Fingerprint Analysis and Devising Portable Sensing Strategy","authors":"Tayyeba Javid ,&nbsp;Sania ,&nbsp;Aqsa Pervaiz ,&nbsp;Mohammed A. Assiri ,&nbsp;Zulfiqar Ali Khan ,&nbsp;Sohail Anjum Shahzad","doi":"10.1016/j.saa.2025.126633","DOIUrl":"10.1016/j.saa.2025.126633","url":null,"abstract":"<div><div>Deferasirox based fluorescent probe <strong>DSA</strong> was accomplished through convenient synthetic method. Probe <strong>DSA</strong> exhibited the aggregation induced emission enhancement features along with the formation of “<em>J</em>-type aggregates”. Maximum emission wavelenghth of the probe <strong>DSA</strong> was observed at 505 nm in H₂O/DMF. The absoption and emission spectral results of <strong>DSA</strong> probe were also drawn from the theoretical analysis through time dependent density functional theory (TDDFT). Theoretical spectral results were found exactly similar to the results obtained from experimental studies. The probe <strong>DSA</strong> sensitively and selectively detected the oxytetracycline showing the limit of detection of 70 nM. Probe <strong>DSA</strong> demonstrated PET based fluorescence quenching mechanism for sensing of OTC. <strong>DSA</strong>-OTC interaction was checked through UV–<em>Vis</em>. fluorescence and ¹H NMR titration analysis experimentally. The interaction between the <strong>DSA</strong> and OTC was non-covalent in nature which was further elucidated by performing the density functional theory (DFT) studies. Practical applicabilty was determined in human plasma and milk samples. The finger print identification through <strong>DSA</strong> was also analyzed under UV light (365 nm). <strong>DSA</strong> was practically utilized as fluorescent ink.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126633"},"PeriodicalIF":4.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556977","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 label-free fluorescence polarization technology for the detection of food additives","authors":"Shanshan Fan ,&nbsp;Jilin Wang ,&nbsp;Xueyi Wen ,&nbsp;Yufei Feng ,&nbsp;Fangfang Shao ,&nbsp;Lin Xu ,&nbsp;Siyu Liu ,&nbsp;Wenxin Liu","doi":"10.1016/j.saa.2025.126634","DOIUrl":"10.1016/j.saa.2025.126634","url":null,"abstract":"<div><div>A novel label-free fluorescence polarization (FP) assay utilizing bovine serum albumin nanoparticles (BSA NPs) in conjunction with manganese dioxide nanosheets (MnO₂ NS) has been developed for the simultaneous detection of glucose, choline and lactate. This method eliminated the need for antibodies, aptamers, or labeled dyes. The BSA NPs exhibit a weak FP signal, while the MnO₂ NS significantly amplificates the FP signal of the BSA NPs. The oxidizing properties of MnO₂ NS result in a marked reduction of the amplified FP signal of the BSA NPs-MnO₂ NS system with hydrogen peroxide (H₂O₂). Glucose, choline, and sodium lactate, which are prevalent food additives, can generate H₂O₂ through the action of their respective oxidases. Consequently, the BSA NPs-MnO₂ NS system was employed as a label-free platform for the FP detection of glucose, choline, and sodium lactate within the concentration ranges of 0–200 μM, 0–800 μM, and 0–200 μM, respectively.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126634"},"PeriodicalIF":4.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144605762","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":"Surface-enhanced infrared absorption (SEIRA) based on Metasurface: Principles, biochemical sensing applications, and future perspective","authors":"Yuting Wen ,&nbsp;Hengliang Zhu ,&nbsp;Fang Song,&nbsp;Ruotong Chen,&nbsp;Chuantao Zheng,&nbsp;Mingquan Pi,&nbsp;Yu Zhang,&nbsp;Yiding Wang","doi":"10.1016/j.saa.2025.126621","DOIUrl":"10.1016/j.saa.2025.126621","url":null,"abstract":"<div><div>As a powerful analytical technique, surface-enhanced infrared absorption (SEIRA) typically employs periodic nanostructured arrays to generate highly localized and intense electromagnetic near-field enhancements. Infrared vibrations of target sensing molecules located in these periodic nanostructured fields are enhanced by orders of magnitude enabling a spectroscopic characterization with unprecedented sensitivity. This remarkable enhancement effect enables SEIRA to overcome the inherent limitations of conventional infrared spectroscopy, particularly the small molecular absorption cross-sections. Owing to its superior performance characteristics, SEIRA has found extensive applications in biological and chemical sensing domains. This review begins with a concise overview of the historical development and fundamental basis of SEIRA technology. Subsequently, we discuss the underlying principles and mechanisms of metal and dielectric metasurfaces in SEIRA applications. Following these fundamentals, different applications based on SEIRA chemical sensors and biosensors for various target analytes are reviewed. Finally, the current challenges and prospects of SEIRA in biochemical detection are presented, highlighting potential strategies to expand its application scope.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126621"},"PeriodicalIF":4.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556875","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":"Selective detection of streptomycin using a molecularly imprinted fluorescence sensor based on mangosteen peel-derived nitrogen-doped carbon quantum dots","authors":"Bach Pham ,&nbsp;Dong Duong Tran ,&nbsp;Thi Phuong Anh Nguyen ,&nbsp;Quang Khanh Nguyen ,&nbsp;Thi Dieu Thuy Ung ,&nbsp;Ngoc Bich Tran ,&nbsp;Duy Tung Vu ,&nbsp;Thi Kim Thuong Nguyen ,&nbsp;Thi Anh Huong Nguyen ,&nbsp;Thi Ngoc Mai Pham","doi":"10.1016/j.saa.2025.126622","DOIUrl":"10.1016/j.saa.2025.126622","url":null,"abstract":"<div><div>Streptomycin, a broad-spectrum aminoglycoside antibiotic, is widely used in both human and veterinary medicine. Its overuse and environmental accumulation pose serious health risks, underscoring the need for sensitive and selective detection methods. In this study, we developed a molecularly imprinted fluorescence sensor (MIP-FS) by integrating nitrogen-doped carbon quantum dots (N-CQDs) with molecularly imprinted polymers (MIPs) for the selective detection of streptomycin. The N-CQDs were synthesized via a green microwave-assisted method using mangosteen peel as a sustainable and low-cost carbon source, representing an alternative biomass-based route for nanomaterial production. The resulting N-CQDs@MIPs displayed excellent fluorescence properties, high photostability, and strong selectivity for streptomycin through a fluorescence enhancement mechanism. Under optimized conditions, the sensor achieved a low detection limit of 3.2 nM (1.8 ppb) and a wide linear range from 0.01 to 8.00 μM. It also exhibited high selectivity against structurally similar antibiotics and common interfering ions. The method was successfully applied to pharmaceutical and environmental water samples, yielding results consistent with LC-MS/MS. These findings highlight the potential of the developed sensor as a rapid, sensitive, and eco-friendly tool for streptomycin detection in complex matrices.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126622"},"PeriodicalIF":4.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535741","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":"Modulating exciton transfer pathways via oxidation and n-π* transitions for efficient room-temperature phosphorescence","authors":"Huanling Liu ,&nbsp;Yan Wang ,&nbsp;Songsong Liu ,&nbsp;Lili Lin ,&nbsp;Yuzhi Song ,&nbsp;Chuan-Kui Wang ,&nbsp;Zhen Xie ,&nbsp;Jianzhong Fan","doi":"10.1016/j.saa.2025.126625","DOIUrl":"10.1016/j.saa.2025.126625","url":null,"abstract":"<div><div>Organic room-temperature phosphorescence (RTP) materials hold promising applications in the field of display technologies and information encryption. Achieving efficient RTP emission relies on precisely regulating excited-state properties and luminescence pathways. In this study, three experimentally reported donor-acceptor molecules are selected, and the effects of oxidation on their photophysical properties are systematically investigated by first-principles calculations. The results show that oxidation of the donor units effectively modulates intramolecular charge transfer characteristics and the excited state energy levels, thereby influencing the reverse intersystem crossing (RISC) and exciton transfer processes, related thermally activated delayed fluorescence (TADF) and RTP emission mechanisms are revealed. Among the studied molecules, the fully oxidized molecule DOPTZ-CO exhibits the most favorable RTP performance. Using DOPTZ as the oxidized donor, three molecules featuring pronounced n-π* transition characteristics are further designed, and a novel strategy is proposed to regulate emission pathways by incorporating non-bonding (n) orbitals. The introduction of n-π* transition is found to play a dual role: it enhances spin-orbit coupling (SOC) effect, facilitating radiative T₁-S₀ transitions and it also increases the S₁-T₁ energy gap (ΔE_ST), thereby suppressing RISC process and favoring RTP-dominated emission. Thus, molecules with moderate ΔE_ST values (approximately 0.4 eV) and strong n-π* character demonstrate efficient and controllable RTP behavior. Overall, this study underscores the critical role of excited-state modulation and orbital engineering in tuning emission pathways and provides a theoretical foundation for the rational design of high-performance organic RTP materials.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"343 ","pages":"Article 126625"},"PeriodicalIF":4.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535743","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}