Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献_第9页

Rapid detection of maleic hydrazide based on the hydrogel SERS platform 基于水凝胶 SERS 平台的马来酰肼快速检测技术

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-30 DOI: 10.1016/j.saa.2024.125080

{"title":"Rapid detection of maleic hydrazide based on the hydrogel SERS platform","authors":"","doi":"10.1016/j.saa.2024.125080","DOIUrl":"10.1016/j.saa.2024.125080","url":null,"abstract":"<div>Maleic hydrazide (MH) is a commonly used plant growth regulator and herbicide. However, due to its potential mutagenicity, carcinogenicity, genotoxicity, and cytotoxicity, sensitive and rapid detection of MH residues in foods is crucial. Herein, a sensitive and reliable surface-enhanced Raman scattering (SERS) sensor for MH based on a self-constructed hydrogel SERS platform is proposed for the first time. The used hydrogel SERS chips contain aggregated Ag nanoparticles (a-AgNPs). Under the irradiation of 785 nm laser, the a-AgNPs provide a large quantity of plasmonic hots to produce strong electromagnetic enhancement. Thus, strong SERS signal of MH can be gained on the hydrogel SERS platform. In addition, the unique network structure of hydrogel greatly improves the anti-interference ability to the complex sample matrix. As a result, the developed SERS sensor for MH shows the advantages of high sensitivity (a low detection limit of 50 ppb), fast response (10 min), and high selectivity. The reliability of the sensor is supported by the satisfactory recoveries of 92.80 – 105.6 % in actual samples (tea and potato). The constructed SERS sensor provides a promising approach for rapid on-site testing of MH residues.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129183","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}

引用次数: 0

External electric field induced emission behavior for ESIPT-based 2-(benzo[d]thiazol-2-yl)-4-(pyren-1-yl)phenol towards near-infrared region 基于 ESIPT 的 2-(苯并[d]噻唑-2-基)-4-(芘-1-基)苯酚向近红外区域的外部电场诱导发射行为

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-29 DOI: 10.1016/j.saa.2024.125045

{"title":"External electric field induced emission behavior for ESIPT-based 2-(benzo[d]thiazol-2-yl)-4-(pyren-1-yl)phenol towards near-infrared region","authors":"","doi":"10.1016/j.saa.2024.125045","DOIUrl":"10.1016/j.saa.2024.125045","url":null,"abstract":"<div>Organic light-emitting diodes (OLEDs) for low energy transfer and double emission, but the current methods for regulating ESIPT processes are mostly solvent and substituent effects. Here, utilizing the density theory functional (DFT) and time-dependent density functional theory (TD-DFT) methods, the ESIPT process controlled by an external electric field (EEF) is proposed, and the changes in photophysical properties of 2-(benzo[d]thiazol-2-yl)-4-(pyren-1-yl)phenol (PyHBT) are investigated. Structural parameter variations and IR vibrational spectra measure the prerequisite for the ESIPT process, namely, intramolecular hydrogen bond (IHB) strength, and the scanned potential energy curves (PECs) demonstrate that the ESIPT process of PyHBT is harder to execute as the positive EEF increases, and the opposite is true for the negative EEF. The absorption and fluorescence spectra show shifts under the distinct EEFs, and even the emission wavelength reaches the short-wave near-infrared (SW-NIR) region (780–1100 nm), such as 815.2 nm for a positive EEF of + 30 × 10-4 a.u. in the keto form. Additionally, the fluorescence intensity of PyHBT is strongly influenced by the positive EEF, especially in the enol form, and the investigation of the mechanism by hole-electron analysis demonstrates that under the positive EEF, the twisted intramolecular charge transfer (TICT) process is induced, which triggers the weakening of the fluorescence intensity. In summary, our work not only complements the theoretical approach to modulate the ESIPT process, but also reveals that the photophysical properties of materials affected by the external electric field are even expected to reach the NIR region.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095911","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}

引用次数: 0

A glutathione responsive photosensitizer based on hypocrellin B for photodynamic therapy 一种基于次黄嘌呤 B 的谷胱甘肽响应型光敏剂，可用于光动力疗法

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-29 DOI: 10.1016/j.saa.2024.125052

引用次数: 0

A direct comparison of a next generation hyperspectral camera to state-of-the-art 新一代高光谱照相机与最先进照相机的直接比较

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-29 DOI: 10.1016/j.saa.2024.125068

引用次数: 0

Investigation on concentration detection of turbid solution based on hemisphere sample cell and multidimensional spectroscopy 基于半球样品池和多维光谱法的浑浊溶液浓度检测研究

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-28 DOI: 10.1016/j.saa.2024.125054

{"title":"Investigation on concentration detection of turbid solution based on hemisphere sample cell and multidimensional spectroscopy","authors":"","doi":"10.1016/j.saa.2024.125054","DOIUrl":"10.1016/j.saa.2024.125054","url":null,"abstract":"<div>The study developed a hemisphere sample cell and constructed a multidimensional spectroscopy acquisition system to enhance the accuracy of detecting turbid solution with scattering properties. The system simultaneously captures absorption and scattering information from the tested samples. Monte Carlo simulation was employed to model the transmission light intensity distribution data from sample cells of various shapes. It was found that the hemisphere sample cell increases the dimensionality of transmission light intensity information and enables the acquisition of more scattering-related data. Furthermore, 46 samples of intralipid-20% solution with varying concentrations were examined. Models were constructed using partial least squares (PLS) regression with one-dimensional and two-dimensional light intensity distribution data. The results indicate that the model using two-dimensional light intensity distribution data significantly outperforms the model using one-dimensional data, reducing the root mean square error by 39.96% and increasing the correlation coefficient by 0.332%. Experimental results demonstrate that the multidimensional spectroscopic modeling method employing the hemisphere sample cell can significantly enhance the accuracy and speed of detecting chemical composition concentrations in turbid solution.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095913","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}

引用次数: 0

Construction of a sequence activated fluorescence probe for simultaneous detection of γ-glutamyl transpeptidase and peroxynitrite in acute kidney injury 构建序列激活荧光探针，用于同时检测急性肾损伤中的γ-谷氨酰转肽酶和过氧化亚硝酸盐

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-28 DOI: 10.1016/j.saa.2024.125066

{"title":"Construction of a sequence activated fluorescence probe for simultaneous detection of γ-glutamyl transpeptidase and peroxynitrite in acute kidney injury","authors":"","doi":"10.1016/j.saa.2024.125066","DOIUrl":"10.1016/j.saa.2024.125066","url":null,"abstract":"<div>Acute kidney injury (AKI) can result in a sudden decline in kidney function and, if not promptly diagnosed and treated, can lead to a high mortality rate. Therefore, there is a critical need for the development of a non-invasive and dependable early diagnostic method for AKI to prevent its progression and deterioration. To address the risk of misdiagnosis or overlooked diagnosis due to reliance on a single biomarker, we developed a novel molecular fluorescent probe (HX-GP) to simultaneously detect and image two biomarkers, γ-Glutamyl transpeptidase (γ-GGT) and Peroxynitrite (ONOO−), in the AKI process. HX-GP can specifically detect γ-GGT in the red fluorescence channel (λem = 613 nm) and ONOO− in the green fluorescence channel (λem = 518 nm). HX-GP demonstrated high sensitivity, selectivity, and rapid response, showing excellent biocompatibility and detection performance. In addition, HX-GP was successful in imaging experiments in a cell model of cisplatin-induced AKI, a result that highlights its potential application value in early diagnosis of AKI.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095676","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}

引用次数: 0

The carbonyl-sulfur chalcogen bonding interaction: Rotational spectroscopic study of the 2,2,4,4-tetrafluoro-1,3-dithietane···formaldehyde complex 羰基与硫的缩醛键相互作用：2,2,4,4-四氟-1,3-二硫杂环丁烷-甲醛络合物的旋转光谱研究

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-28 DOI: 10.1016/j.saa.2024.125059

{"title":"The carbonyl-sulfur chalcogen bonding interaction: Rotational spectroscopic study of the 2,2,4,4-tetrafluoro-1,3-dithietane···formaldehyde complex","authors":"","doi":"10.1016/j.saa.2024.125059","DOIUrl":"10.1016/j.saa.2024.125059","url":null,"abstract":"<div>The rotational spectrum of a binary molecular cluster consisting of 2,2,4,4-tetrafluoro-1,3-dithietane (C2S2F4) and formaldehyde (H2CO) was studied by means of high-resolution Fourier transform microwave spectroscopy in conjunction with quantum chemical calculations. One of the three isomers predicted at the B3LYP-D3(BJ)/def2-TZVP level of theory was successfully detected in the supersonic expansion. Theoretical analyses using the non-covalent interactions and natural bond orbital methods reveal that the observed isomer is primarily stabilized by one C=O⋯S chalcogen bond and two C−H⋯F hydrogen bonds. The distance between the oxygen atom of H2CO and the nearest sulfur atom of C2S2F4 within the observed isomer is 2.9260(1) Å and the angle ∠O⋯S−C is 161.83(1)°. The analysis utilizing the symmetry-adapted perturbation theory approach demonstrates that electrostatic interactions play a significant role in stabilizing the studied complex, with the contribution of dispersion interactions being comparable to that of electrostatic ones.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129179","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}

引用次数: 0

Regulation of organic solar cells performance through external electric field: From charge transfer mechanisms to photovoltaic properties 通过外部电场调节有机太阳能电池的性能：从电荷转移机制到光伏特性。

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-28 DOI: 10.1016/j.saa.2024.125058

{"title":"Regulation of organic solar cells performance through external electric field: From charge transfer mechanisms to photovoltaic properties","authors":"","doi":"10.1016/j.saa.2024.125058","DOIUrl":"10.1016/j.saa.2024.125058","url":null,"abstract":"<div>In organic solar cells (OSCs), comprehending the charge transfer mechanism at D/A interfaces is crucial for photoinduced charge generation and enhancing power conversion efficiency (PCE). The charge transfer mechanism and photovoltaic performance of the parallel stacking interface configuration of the PTQ10 polymer donor and T2EH non-fullerene acceptor (NFA) are systematically studied at the microscopic scale. The analysis of the electron-hole distribution of the PTQ10/T2EH excited states revealed the presence of multiple charge excitation modes and charge transfer pathways. Using Marcus theory, we examine the charge separation rate (KCS) of PTQ10/T2EH under external electric field (Fext) modulation, and it is clarified that reorganization energy (λ) is the main factor that affects the KCS. Our results show that Fext has a positive impact on the photovoltaic properties of PTQ10/T2EH thin films, as evidenced by the modulation of the open circuit voltage (VOC), voltage loss (VLOSS) and fill factor (FF). Overall, this study provides valuable theoretical insights for Fext to accelerate the charge separation process and enhance photovoltaic efficiency.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142127721","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}

引用次数: 0

Molecular spectroscopy, solvent effect, and DFT studies of azithromycin solvate 阿奇霉素溶胶的分子光谱、溶剂效应和 DFT 研究

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-28 DOI: 10.1016/j.saa.2024.125057

{"title":"Molecular spectroscopy, solvent effect, and DFT studies of azithromycin solvate","authors":"","doi":"10.1016/j.saa.2024.125057","DOIUrl":"10.1016/j.saa.2024.125057","url":null,"abstract":"<div>Azithromycin ethanol solvate monohydrate [C38H72N2O120.5(C2H6O)H2O], abbreviated by AZM-MH-EtOH, was synthesized by slow evaporation method and investigated by powder X-ray diffraction, Raman and infrared (IR) spectroscopy combined with density functional theory (DFT) studies. Electronic and vibrational properties were properly investigated based on a theoretical study of solvation effects, using implicit solvation and solute electron density models. The electronic and vibrational studies were evaluated under aqueous, ethanolic, and vacuum conditions. The electronic structure calculations indicated that the AZM-MH-EtOH is chemically more stable in solvents compared to vacuum condition. Ultraviolet–visible (UV–vis) measurements confirmed the stability of the material in ethanolic medium, due to higher absorbance values compared to the aqueous medium. Vibrational changes were observed in the Raman and IR bands, which have connection with hydrogen bonds. The experimental vibration modes showed better accordance with the predicted modes’ values under solvation effects, but a slight divergence is noticed when we compared to vibration modes obtained in vacuum. Furthermore, the results have revealed a greater affinity profile of AZM-MH-EtOH for water and ethanol solvents compared to theoretical data under vacuum condition.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095783","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}

引用次数: 0

Selective and sensitive detection of dimethyl phthalate in water using ferromagnetic nanomaterial-based molecularly imprinted polymers and SERS 利用基于铁磁性纳米材料的分子印迹聚合物和 SERS 对水中邻苯二甲酸二甲酯进行选择性灵敏检测

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-27 DOI: 10.1016/j.saa.2024.125064

{"title":"Selective and sensitive detection of dimethyl phthalate in water using ferromagnetic nanomaterial-based molecularly imprinted polymers and SERS","authors":"","doi":"10.1016/j.saa.2024.125064","DOIUrl":"10.1016/j.saa.2024.125064","url":null,"abstract":"<div>To overcome the complicated pretreatment, low selectivity and low sensitivity detection associated with the detection of dimethyl phthalate (DMP), this study synthesized ferromagnetic nanomaterials that coupled with surface enhanced Raman scattering (SERS) and molecular imprinting polymers (MIPs). The pretreatment process can be simplified by ferromagnetic nanomaterials, then Fe3O4@SiO2@Ag@MIPs selectively adsorbing DMP can be achieved, and SERS can be applied for DMP detection with high sensitivity. As a control, the non-imprinted polymers (NIPs) Fe3O4@SiO2@Ag@NIPs were synthesized. Adsorption experiments results showed that the saturation adsorption amounts of Fe3O4@SiO2@Ag@MIPs is 36.74 mg/g with 40 mg/L DMP and Fe3O4@SiO2@Ag@NIPs is 17.45 mg/g. For DMP, Fe3O4@SiO2@Ag@MIPs have a greater affinity. In addition, after seven adsorption-desorption cycles the Fe3O4@SiO2@Ag@MIPs are reusable with approximately a 9.8 % loss in adsorption capacity. With an 8.7 × 10−9 M detection limit, DMP detection was performed by SERS, which revealed that the Raman intensities of the associated characteristic peak were linearly proportional to the DMP concentrations. As a result, the recovery rate of the testing artificial water varied from 87.9 % to 117 %. These outcomes show that the suggested technique for finding DMP in actual water samples is practical.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095674","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}

引用次数: 0