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

{"title":"Development of an extractive spectrophotometric method for the determination of spermidine in urine samples using cucurbit[7]uril-truxene derivative as a fluorescent extractant","authors":"Xiaojing Yang ,&nbsp;Tingyi Qiao ,&nbsp;Fengping Hou ,&nbsp;Nan Dong","doi":"10.1016/j.saa.2025.126660","DOIUrl":"10.1016/j.saa.2025.126660","url":null,"abstract":"<div><div>Spermidine has emerged as a promising biomarker for the early-stage diagnosis of cancer in humans. A novel extractive spectrophotometric analytical method has been developed for the determination of spermidine in urine samples. This technique leverages the selective extraction of spermidine from complex matrices using a cucurbit[7]uril-truxene derivative (Q[7]-Cs-Tr) as a fluorescent extractant. The Q[7]-Cs-Tr forms a stable host-guest complex with spermidine, facilitating its extraction from the aqueous phase to the organic phase. The formation of this complex results in a decrease in the fluorescence intensity of the Q[7]-Cs-Tr in the organic phase. Key factors influencing extraction efficiency, including the type of dispersed organic solvent, extractant concentration, solution pH, extraction times, and equilibrium time, were thoroughly investigated. The method demonstrated minimal interference from various metal ions, anions, amino acids, and other biogenic amines. It also exhibited a low limit of detection (8.6 nM), excellent linearity (R² = 0.9972), and high repeatability (RSD = 2.4 % intra-day, RSD = 3.6 % inter-day). The proposed method was successfully applied to determine spermidine levels in urine samples, yielding satisfactory recoveries ranging from 96.3 % to 103.5 %. Compared to existing methods, this approach is simple, reliable, highly sensitive, and exhibits low interference, making it a potential robust tool for clinical diagnostics.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126660"},"PeriodicalIF":4.3,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144605761","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":"Rapid forensic differentiation of human and animal bones using handheld near-infrared spectroscopy and deep learning","authors":"Klemens Weisleitner ,&nbsp;Claudia Wöss ,&nbsp;Lukas Kampik ,&nbsp;Christian Wolfgang Huck ,&nbsp;Rohit Arora ,&nbsp;Andrea Brunner ,&nbsp;Bettina Zelger ,&nbsp;Michael Schirmer ,&nbsp;Johannes Dominikus Pallua","doi":"10.1016/j.saa.2025.126657","DOIUrl":"10.1016/j.saa.2025.126657","url":null,"abstract":"<div><div>The forensic differentiation of human and animal bones is critical in various investigations, mainly when dealing with fragmented skeletal remains. This study explores the practical application of handheld near-infrared spectroscopy combined with artificial neural networks for rapid, non-destructive identification of bone species. 225 femoral bone samples, including human and animal specimens, were analyzed using near-infrared spectrometry. Preprocessed spectral data were classified using binary and multi-class artificial neural networks models, achieving high median accuracy rates of 96.3 % and 77.8 %, respectively. Principal component analysis revealed clustering patterns across species and revealed the influence of post-mortem intervals on human bone spectra. The study demonstrates the practicality of handheld near-infrared devices for on-site forensic applications, offering a portable and efficient alternative to traditional destructive methods and the potential for further refinement of this technology to achieve significant advancements in forensic science, particularly in species determination and post-mortem analyses.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126657"},"PeriodicalIF":4.3,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144595856","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":"Oxidative stability and molecular degradation of aviation fuels characterized by Raman spectroscopy","authors":"Natália Ribeiro Galina ,&nbsp;Francisco Falla Sotelo ,&nbsp;Fernando Rivero Galina Filho ,&nbsp;Pedro Teixeira Lacava","doi":"10.1016/j.saa.2025.126656","DOIUrl":"10.1016/j.saa.2025.126656","url":null,"abstract":"<div><div>The increase in the production of Sustainable Aviation Fuels (SAFs) is essential to promote the decarbonisation of the aviation sector by 2050. In this study, Raman spectroscopy was used as a tool to investigate structural changes in samples of JET A-1, Farnesane, and a 10 % Farnesane blend with JET A-1(designated FarnJET10), exposed to an oxidative atmosphere for 3, 24, and 48 h. The results show that JET A-1 exhibits higher oxidative stability, while Farnesane is prone to degradation, with a rapid decrease in vibrational band intensity across all regions of the spectrum. The FarnJET10 blend exhibited intermediate oxidative behaviour, but the findings indicate that the presence of Farnesane compromises the stability of JET A-1. Principal Component Analysis (PCA) was applied to distinguish the stability and chemical behaviour of the fuel samples. The first two principal components explained 98.91 % of the total spectral variation, with PC1 and PC2 accounting for 85.44 % and 13.47 %, respectively. The PCA scores demonstrated a clear separation between the pure fuels and the blend, highlighting the distinct oxidative responses and structural changes induced by exposure to an oxidising atmosphere. These findings highlight the oxidative vulnerability of the SAF/fossil fuel blend and its effects on fuel stability, which may compromise performance during storage and operational use in aviation systems.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126656"},"PeriodicalIF":4.3,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572742","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 radical generator with NIR emission by donor modulation for mitochondria-targeted photodynamic therapy","authors":"Lixin Ma ,&nbsp;Yingcui Bu ,&nbsp;Mingdi Yang ,&nbsp;Yuxin Yang ,&nbsp;Guiyan Xu ,&nbsp;Ting Wang ,&nbsp;Jing Huang ,&nbsp;Hongping Zhou","doi":"10.1016/j.saa.2025.126650","DOIUrl":"10.1016/j.saa.2025.126650","url":null,"abstract":"<div><div>Development of NIR type I photosensitizers (PSs) that can specifically target subcellular organelles remains a significant challenge in photodynamic therapy (PDT). In this work, two D–π–A PSs named <strong>TPE-IN</strong> and <strong>TPA-IN</strong> were constructed via the strategy of changing donors. In detail, replacing donor group tetraphenylethylene (<strong>TPE-IN</strong>) with triphenylamine (<strong>TPA-IN</strong>) could extend the emission wavelength of PSs into the NIR-I region. Meanwhile, the singlet-triplet energy gap (Δ<em>E</em>_ST = 0.53 eV) of PSs was also narrowed, which efficiently promoted the production of superoxide anion radical (O₂^<img>−) and hydroxyl radical (<img>OH), especially for <strong>TPA-IN</strong>. Further mechanistic studies demonstrated that the generation of <img>OH mainly relied on the cascaded electron-transfer process mediated by the Haber-Weiss reaction (O₂^<img>− → H₂O₂ → <img>OH). More importantly, <strong>TPA-IN</strong> could specifically accumulate in mitochondria through electrostatic interactions (<em>Pr</em> = 0.81), which could decrease mitochondrial membrane potential, inducing cell late apoptosis (95.8 %) upon light exposure. This study established innovative theoretical and technological groundwork for designing high-efficiency, precision-targeted optical theranostic agents aimed at eliminating cancer cells.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126650"},"PeriodicalIF":4.3,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572745","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":"Modular calibration board for automated calibration of hyperspectral cameras","authors":"Morten Sielnik Andersen ,&nbsp;Jens-Christian Pedersen ,&nbsp;Bjarke Jørgensen ,&nbsp;Mogens Hinge ,&nbsp;René Lynge Eriksen","doi":"10.1016/j.saa.2025.126608","DOIUrl":"10.1016/j.saa.2025.126608","url":null,"abstract":"<div><div>This work presents an adaptable and fully automated approach for calibrating hyperspectral images (HSI) acquired using a pushbroom (line-scan) system. The proposed method enables simultaneous spectral, intensity, and spatial calibration while determining the spectral and spatial resolution of the system, all within a single scan. Calibration is performed using a flexible multi-purpose calibration board designed to provide necessary reference data. Spectral calibration is achieved using an array of LEDs spanning the spectral range from visible to shortwave infrared (Vis-SWIR), enabling precise wavelength registration. Additionally, a narrowband laser diode determines the system’s spectral resolution at one wavelength. Intensity calibration corrects for illumination inhomogeneities and pixel sensitivity variations using a highly reflective Restan plate. Spatial calibration ensures an accurate aspect ratio using a checkerboard pattern, while modulation transfer functions (MTFs) derived from line grids and edge transitions quantify the spatial resolution. A grayscale calibration module evaluates sensor intensity linearity. The calibration process is fully automated through a Python-based software package, which utilizes an ANN-driven object detection model to accurately extract pixel coordinates of each module. This modular approach allows for precise calibration of line-scan systems and can be adapted to other systems, e.g., snapshot. The method is evaluated using Newtec Vis-SWIR Oculus hyperspectral line-scan cameras, demonstrating consistent and accurate calibration.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126608"},"PeriodicalIF":4.3,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144605760","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":"Detection of bone infections using Vis-NIR and SWIR hyperspectral imaging coupled with machine learning","authors":"Lukas Kampik ,&nbsp;Richard Andreas Lindtner ,&nbsp;David Putzer ,&nbsp;Rohit Arora ,&nbsp;Débora Cristina Coraça-Huber ,&nbsp;Klemens Weisleitner ,&nbsp;Michael Schirmer ,&nbsp;Michaela Lackner ,&nbsp;Christian Wolfgang Huck ,&nbsp;Margot Fodor ,&nbsp;Theresa Hautz ,&nbsp;Stefan Schneeberger ,&nbsp;Sophie Helen Gruber ,&nbsp;Seraphin Hubert Unterberger ,&nbsp;Johannes Dominikus Pallua","doi":"10.1016/j.saa.2025.126652","DOIUrl":"10.1016/j.saa.2025.126652","url":null,"abstract":"<div><div>Bone infections, such as fracture-related and periprosthetic joint infections, present significant diagnostic and therapeutic challenges in orthopaedic surgery. Current diagnosic standards rely primarily on tissue cultures of intraoperatively obtained samples — a time-consuming approach with limited sensitivity and specificity and delayed clinical decision-making. This study investigates the use of hyperspectral imaging (HSI) in the visible and near-infrared (Vis-NIR), and short-wave infrared (SWIR) spectral ranges for the rapid detection of bone infections. Using ex vivo human bone samples, an in vitro biofilm model was established with <em>Staphylococcus aureus</em> and <em>Staphylococcus epidermidis</em>. Spectral data were analyzed using machine learning algorithms, including k-nearest neighbors (kNN), support vector machine (SVM), partial least squares discriminant analysis (PLS-DA), and soft independent modeling of class analogy (SIMCA). Vis-NIR-HSI models outperformed SWIR-based classification, achieving classification accuries of up to 99.58 % for distinguishing inoculated from uninoculated human bone samples, and enabling accurate bacterial species differentiation. These results highlight the diagnostic potential of Vis-NIR-HSI as real-time, label-free intraoperative tool for bone infection detection, bridging the gap between preoperative imaging and delayed microbiological results, and supporting immediate surgical decision making.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126652"},"PeriodicalIF":4.3,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580738","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":"CRISPR-based fluorescent aptasensor combined with smartphone for on-site visual detection of DEHP in packaged foods","authors":"Anjie Guo ,&nbsp;Yu Wu ,&nbsp;Yunkai Xie ,&nbsp;Wang Guo ,&nbsp;Yiqing Guo ,&nbsp;Xinai Zhang ,&nbsp;Wen Zhang ,&nbsp;Xiaobo Zou ,&nbsp;Zongbao Sun","doi":"10.1016/j.saa.2025.126649","DOIUrl":"10.1016/j.saa.2025.126649","url":null,"abstract":"<div><div>Di-(2-ethylhexyl) phthalate (DEHP) can leach into food and the environment, posing health and ecological risks. This paper introduces a novel CRISPR-based fluorescent aptasensor for on-site DEHP detection. The aptasensor selectively binds to DEHP, triggering a competitive displacement reaction that releases an Aptamer-dsDNA probe. After magnetic separation, the supernatant is analyzed via a Cas12a reporter system, where Cas12a activation cleaves a FAM-BHQ reporter, generating fluorescence. Combined with smartphone imaging, this method enables rapid result acquisition. The aptasensor shows high selectivity and sensitivity, detecting DEHP from 1 pg/mL to 1 μg/mL, with a lower limit of 0.15 pg/mL. It effectively detects DEHP in various real samples, offering reliable visual monitoring. This method offers a rapid and effective on-site detection strategy for food safety and environmental pollution monitoring.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126649"},"PeriodicalIF":4.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144570525","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":"Impact of isomerism on the photoproduction of carbon monoxide and singlet oxygen by visible-light absorbing rhenium(I) photoCORMs","authors":"Valentine Guilbaud ,&nbsp;Prashant Kumar ,&nbsp;Alexis Grosjean ,&nbsp;Evelyne Delfourne ,&nbsp;Martial Boggio-Pasqua ,&nbsp;Sonia Mallet-Ladeira ,&nbsp;Charles-Louis Serpentini ,&nbsp;Eric Benoist ,&nbsp;Isabelle M. Dixon ,&nbsp;Suzanne Fery-Forgues","doi":"10.1016/j.saa.2025.126647","DOIUrl":"10.1016/j.saa.2025.126647","url":null,"abstract":"<div><div>Photoactive rhenium(I) complexes have high therapeutic potential, particularly in the fight against cancer and antibiotic-resistant bacteria. They have the particularity of combining several modes of action, including photogeneration of carbon monoxide (CO) and singlet oxygen. However, their design is still to be improved. One limitation is that most of them absorb in the UV range, as is the case for <strong>Re-Pyta-TPP</strong>, a very attractive photochemically CO-releasing molecule (PhotoCORM). To shift absorption to the visible, an additional nitrogen atom was introduced into the pyridyltriazole bidentate ligand of this complex. The four resulting isomers <strong>Re-Ln-TPP</strong> (n = 1–4) were thus synthesized and studied from both an experimental and a theoretical point of view. Remarkably, their spectroscopic and photochemical properties strongly depend on the substitution pattern. Three out of four complexes can indeed be excited in the visible. The photodecarbonylation yield of the new complexes was lower than that of <strong>Re-Pyta-TPP</strong>. Interesting links were found between absorption and photoluminescence data, and photoreactivity. DFT and TD-DFT calculations provided rational bases to these observations, showing that the quantum yield for CO photorelease can be correlated to the potential energy profile for the complexes in their lowest triplet state. The <strong>Re-Ln-TPP</strong> complexes that absorb and emit at the longest wavelengths have the best singlet oxygen photoproduction. This shows that it is not easy to optimize all the spectroscopic and photochemical properties at once, and that a fair balance must be found between them. This study is another step towards rationally-designed photoCORMs.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126647"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144605769","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":"Effect of the C2C3 double bond and sodium taurodeoxycholate addition on the quercetin-hemoglobin and taxifolin-hemoglobin interactions","authors":"Yu Guo,&nbsp;Hanlu Jiang,&nbsp;Xinru Zhang,&nbsp;Mengyao Guo,&nbsp;Hongying Fang,&nbsp;Qian Zhang,&nbsp;Jie Liu","doi":"10.1016/j.saa.2025.126619","DOIUrl":"10.1016/j.saa.2025.126619","url":null,"abstract":"<div><div>The structure of polyphenolic compounds plays a pivotal role in determining their functional efficacy. Moreover, the presence of bile salt surfactants can significantly impact their metabolism. Hence, this study employed multi-spectroscopic methods to explore the binding mechanism of Quercetin (Que) and Taxifolin (Tax, dihydroquercetin) with bovine hemoglobin (HB), influenced by the addition of sodium taurodeoxycholate (NaTDC). The results indicate that, through the static quenching mechanism, nearly a single Que. or Tax molecule can spontaneously form a complex on each HB chain. This process is driven by Van der Waals forces, hydrophobic interaction, and hydrogen bonds. During the interaction, the secondary structure of HB chains undergoes changes with an enhanced hydrophobicity.</div><div>The hydrogenation of C2<img>C3 double bond of flavonols increases the structural flexibility and helps to close to the active sites of HB, resulting in the stronger binding affinity of Tax on HB chains than Que. Additionally, the presence of this double bond exerts a notable influence on the physicochemical properties of polyphenols, such as solubility, antioxidant activity, and antibacterial activity. Specifically, the solubility of pure Tax in water, and its bacteriostatic effect against <em>Klebsiella Pneumoniae</em> (KP) and Methicillin-resistant <em>Staphylococcus Aureus</em> (MRSA), are superior to that of Que. The C2<img>C3 double bond of Que. make it exhibiting better antioxidant ability than Tax. After interacting with HB, the antioxidant capacity are enhanced, and the bacteriostatic effects are either weakened or remain essentially unchanged compared to those of pure Que./Tax. The addition of NaTDC can enhance the low solubility of Que./Tax and regulate their interaction strength with HB, thereby further influencing their bioavailability. For the Tax/Que-HB mixed system, the presence of NaTDC strengthens their antioxidant capacity, but does not affect the antimicrobial activity basically. These findings hold significant practical implications for enhancing the therapeutic efficacy and bioavailability of natural products.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126619"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144570036","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":"Exploring the solvent regulated electron status properties of astaxanthin by Raman spectroscopy and DFT simulation","authors":"Chen Zheng ,&nbsp;Shuang Li ,&nbsp;Wenhui Fang ,&nbsp;Yue Zhang ,&nbsp;Fuyang Liu ,&nbsp;Wei Zhang ,&nbsp;Zhiwei Men","doi":"10.1016/j.saa.2025.126635","DOIUrl":"10.1016/j.saa.2025.126635","url":null,"abstract":"<div><div>Astaxanthin (AST) is a carotenoid, whose configuration that can be regulated by changing the solvent environment is responsible for their specific photophysical properties. This study investigates the ground and excited states characteristics of AST through Raman and absorption spectra in solvents with varying polarizabilities. The red-shift observed in the Raman and absorption spectra confirms an increase conjugation extent in the AST molecule. Higher polarizability solvent enhances the extent of intramolecular charge transfer (ICT) increases the probability of electronic transitions in the excited state. When <span><math><mi>R</mi><mfenced><mi>n</mi></mfenced><mo>≥</mo><mn>0.273</mn></math></span>, the Huang-Rhys factor and the electron phonon coupling (EPC) coefficient significantly diminishes. These results suggest that higher solvent polarizability reduces the energy gap and enhances electron delocalization. Desity functional theory (DFT) simulations provide characteristics detailed of ICT within different segments in the excited state.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"344 ","pages":"Article 126635"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144672585","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}