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

Solvent effect, DFT and NLO studies of A–π–D–π–A and A–π–D–π–D push–pull chromophore of 1,2-diazepin-4-ol based derivatives with optical limiting application 基于 1,2-二氮杂卓-4-醇衍生物的 A-π-D-π-A 和 A-π-D-π-D 推挽发色团的溶剂效应、DFT 和 NLO 研究及其光学限制应用

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-09-13 DOI: 10.1016/j.saa.2024.125109

{"title":"Solvent effect, DFT and NLO studies of A–π–D–π–A and A–π–D–π–D push–pull chromophore of 1,2-diazepin-4-ol based derivatives with optical limiting application","authors":"","doi":"10.1016/j.saa.2024.125109","DOIUrl":"10.1016/j.saa.2024.125109","url":null,"abstract":"<div>The nonlinear optical properties of push–pull chromophores, namely (E)-7-(4-bromophenyl)-2,5-bis(4-nitrophenyl)-3,4,5,6-tetrahydro-2H-1,2-diazepin-4-ol (A–π–D–π–A) and (E)-7-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3,4,5,6-tetrahydro-2H-1,2-diazepin-4-ol (A–π–D–π–D), have been investigated using the z-scan technique. NMR, FT-IR, and UV–visible spectral analysis have been performed. The results were compared with density functional theory calculations employing the B3LYP/6-311++G (d, p) basis set. Geometry optimization, frontier molecular analysis, and TD-DFT calculations were conducted in various solvent environments to elucidate solute–solvent interactions. Gaussian 09 software was employed for natural bond orbital analysis, natural population analysis, and molecular electrostatic potential exploration. This comprehensive approach provides insights into the molecular structure and electronic properties of the investigated chromophores, shedding light on their potential applications in nonlinear optics. Normal coordinate analysis using the MOLVIB software has been used to assign the vibrational mode unambiguously. Theoretical second-order hyperpolarizability was computed, and NLO investigations have been employed to determine the second-order hyperpolarizability in both the polar and non-polar solvents. Further, the optical limiting capability was also examined.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232193","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}

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Sialic acid detection and theranostic activity of phenylboronic acid-based fluorescent probe in human colorectal adenocarcinoma HT-29 cells 基于苯硼酸的荧光探针在人结直肠腺癌 HT-29 细胞中的唾液酸检测和治疗活性

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-09-13 DOI: 10.1016/j.saa.2024.125116

{"title":"Sialic acid detection and theranostic activity of phenylboronic acid-based fluorescent probe in human colorectal adenocarcinoma HT-29 cells","authors":"","doi":"10.1016/j.saa.2024.125116","DOIUrl":"10.1016/j.saa.2024.125116","url":null,"abstract":"<div>A new probe, 4-(((3′,6′-bis(diethylamino)-3-oxospiro[isoindoline-1,9′-xanthen]-2-yl)imino)methyl)phenyl)boronic acid (R4B) was prepared by facile condensation of 4-formylphenylboronic acid and rhodamine B hydrazide. R4B was characterized by spectroscopic methods and single crystal X-ray diffraction. The sensor R4B solution turned pink and emitted orange fluorescence only in the presence of sialic acid but remained colorless and non-fluorescent otherwise. The sugar recognition performance was investigated via UV–vis and fluorescence spectroscopic studies. Our results revealed that R4B has good affinity and selectivity for sialic acid over common monosaccharides, with a detection limit as low as 10−7 M. Furthermore, R4B selectively inhibited growth of human colorectal adenocarcinoma HT-29 (IC50 <20 µM) without significant cytotoxicity to normal human colon fibroblasts CCD-18Co. Treatment with R4B suppressed HT-29 colony formation via mitochondrial apoptosis in a time-dependent manner. Cellular imaging studies also revealed the ability of R4B as a fluorescence dye to detect intracellular sialic acid and showed mitochondria-tracking ability in HT-29 cells. In summary, R4B is a potential theranostic for the detection of intracellular sialic acid during the early incubation period, followed by induction of cancer apoptotic cell death at a later treatment point.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173077","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}

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Portable real-time determination of Escherichia coli O157:H7 and Staphylococcus aureus based on smartphones and hydrogels 基于智能手机和水凝胶的便携式大肠杆菌 O157:H7 和金黄色葡萄球菌实时检测系统

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-09-13 DOI: 10.1016/j.saa.2024.125119

{"title":"Portable real-time determination of Escherichia coli O157:H7 and Staphylococcus aureus based on smartphones and hydrogels","authors":"","doi":"10.1016/j.saa.2024.125119","DOIUrl":"10.1016/j.saa.2024.125119","url":null,"abstract":"<div>The aptamers functionalized orange-emission carbon dots (OCDs) and green-emission carbon dots (GCDs) had dual-emission peaks with single excitation. Tungsten disulfide nanosheets (WS2 NSs)-triggered fluorescence quenching achieved the ratiometric fluorescence determination of Escherichia coli O157:H7 (E. coli O157:H7) and Staphylococcus aureus (S. aureus) with wide ranges of 18–1.8 × 106 and 37–3.7 × 107 CFU/mL and low detection limits of 8 and 20 CFU/mL, respectively. The results in real sample with recoveries of 90–101 % and RSD < 4.12 % were no significant difference from standard plate counting method. Meanwhile, the dual-color CDs were further adopted in the smartphone-assisted hydrogel platform and achieved speedy, sensitive, portable and real-time determination of E. coli O157:H7 and S. aureus in real samples. This work has not only developed ratiometric fluorescence detection and constructed a portable hydrogel platform, but also provided a unique strategy in developing a time-efficient and easy-to-use portable device in food safety monitoring.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232192","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

Detection of Verticillium infection in cotton leaves using ATR-FTIR spectroscopy coupled with machine learning algorithms 利用 ATR-FTIR 光谱和机器学习算法检测棉花叶片中的轮状病毒感染情况

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-09-12 DOI: 10.1016/j.saa.2024.125127

{"title":"Detection of Verticillium infection in cotton leaves using ATR-FTIR spectroscopy coupled with machine learning algorithms","authors":"","doi":"10.1016/j.saa.2024.125127","DOIUrl":"10.1016/j.saa.2024.125127","url":null,"abstract":"<div>Verticillium wilt (VW) is a soil-borne vascular disease that affects upland cotton and is caused by Verticillium dahliae Kleb. A rapid and user-friendly early diagnostic technique is essential for the preventing and controlling VW disease. In this study, Fourier transform infrared (FTIR) spectroscopy with attenuated total reflectance (ATR) technology was used to detect VW infection in cotton leaves. About 1800 FTIR spectra were obtained from 348 cotton leaves. The cotton leaves were collected from three categories: VW group, infected group and control group (non-infected). The vibrational peak of chitins at 1558 cm−1 was identified through mean and differential analysis of FTIR spectra as a criterion to differentiate the VW or infected group from the control group. Classification models were constructed using various machine learning algorithms. The support vector machines (SVM) model exhibited the highest predictive accuracy (>96 %) in each group and a total accuracy (>97 %) for the three groups. These results provide a new approach for detecting Verticillium infection in cotton leaves and shows a promising potential for the future applications of the method in plant science.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142233726","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}

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Anti-counterfeiting labels with controllable and anti-interference coding information based on core–shell Ag@SiO2 nanomaterials for ink printing 基于核壳 Ag@SiO2 纳米材料的油墨印刷可控抗干扰编码信息防伪标签

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-09-12 DOI: 10.1016/j.saa.2024.125113

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Controlling the growth mode of Au depositing on Au nanobipyramids via ligand coverage for SERS enhancement 通过配体覆盖控制金沉积在金纳米双锥体上的生长模式以提高 SERS 性能

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-09-10 DOI: 10.1016/j.saa.2024.125082

{"title":"Controlling the growth mode of Au depositing on Au nanobipyramids via ligand coverage for SERS enhancement","authors":"","doi":"10.1016/j.saa.2024.125082","DOIUrl":"10.1016/j.saa.2024.125082","url":null,"abstract":"<div>Gold deposition on Au nanoparticles is a common method to control the shape and further modify the properties of nanoparticles as their properties have a strong correlation with their nanostructures. For Au nanobipyramid (Au NBP), it has advantages such as the enhancement of electric field and a higher tunability in plasmon wavelength than the Au nanorod and thus owns a greater potential in shape control. In this paper, we demonstrate a scheme of depositing Au on the surface of Au NBP with the presence of a type of ligand 2-mercaptobenzoimidazole-5-carboxylic acid (MBIA) to synthesize Au NBP@Au dimers. The growth mode of Au depositing on Au NBP can be controlled by the coverage of MBIA. As the coverage is low, with a concentration of MBIA below 0.4 mM, the rough core–shell nanostructure is synthesized; However, as the coverage is high, with a concentration of MBIA over 0.8 mM, gold deposition may form islands on the surface of Au NBP. The SERS performance of Au depositing on Au NBP can also be enhanced by growth mode. For the rough-surface core–shell growth mode, the enhancement is more significant as the EF is improved from 3.5 × 105 to 1.06 × 106 than the islands-growing growth mode due to the coupling between core and shell. And our results show that with multiple types of nanosturctures easy to obtained by changing modified ligand coverage, the controlled growth has a great potential in the dimer design and SERS enhancement using Au NBP.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142233725","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

Rational design of Boerhavia diffusa derived CoFe2O4-Carbon dots@Boehmite platform for photocatalysis and ultra trace monitoring of hazardous pesticide and UO22+ ions 用于光催化和有害农药及 UO22+ 离子超痕量监测的苧麻衍生 CoFe2O4-Carbon dots@Boehmite 平台的合理设计

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-09-08 DOI: 10.1016/j.saa.2024.125111

{"title":"Rational design of Boerhavia diffusa derived CoFe2O4-Carbon dots@Boehmite platform for photocatalysis and ultra trace monitoring of hazardous pesticide and UO22+ ions","authors":"","doi":"10.1016/j.saa.2024.125111","DOIUrl":"10.1016/j.saa.2024.125111","url":null,"abstract":"<div>In view of exploiting natural resources for designing of effectual materials in favor of detection and obliteration of water pollutants, a fluorescent nanomaterial (CDBHCF) based on biomass derived carbon dots (CDs) was constructed. The CDs and cobalt ferrite (CF) particles were anchored on boehmite (BH) which served as a support material for CDs. The CDBHCF nanocomposite was prepared via facile hydrothermal treatment for selective recognition of Methyl parathion (MP) pesticide and uranyl ions (UO22+). The corresponding structural, morphological and opto-electronic properties of the nanomaterials have been investigated by different physicochemical techniques. The fluorescent CDBHCF probe was employed to detect extremely low concentration of MP and UO22+ with detection limit of 22.4 nM and 4.4 nM, respectively. Ultimately, the proposed sensing platform was validated through real sample analysis. Besides, CDBHCF nanocomposite was utilized for photocatalytic abolition of Tetracycline (TC) in water samples. Initially, the impact of various operational parameters on the degradation efficiency, including catalyst dosage and initial pH were thoroughly examined. Under optimized conditions, the fabricated CDBHCF nanocomposite demonstrated excellent results for photocatalytic degradation of TC (92 % degradation in 120 min) under visible light illumination. Thus, the proposed strategy delivered an innovative insight for dual purpose of CDBHCF nanocomposite: as a fluorescent probe for real time monitoring and as a photocatalyst for removal of pollutants via simple photocatalytic degradation.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167939","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

Developing a vanillin-derived imidazo-pyridin-containing fluorescent probe for imaging cysteine in living pulmonary cells under oxygen supply variation 开发一种由香兰素衍生的含咪唑吡啶的荧光探针，用于对供氧变化条件下活肺细胞中的半胱氨酸进行成像

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-09-07 DOI: 10.1016/j.saa.2024.125107

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A “turn-on” fluorescence sensor for hydroquinone detection based on BSA doped carbon dots (BSA@CDs) from crawfish shells 基于小龙虾壳中掺杂的 BSA 碳点（BSA@CDs）的对苯二酚检测荧光传感器

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-09-07 DOI: 10.1016/j.saa.2024.125100

引用次数: 0

A highly effective curcumin-based fluorescent probe with single-wavelength excitation for simultaneous detection and bioimaging of Cys, Hcy and GSH 基于姜黄素的高效荧光探针，采用单波长激发，可同时检测 Cys、Hcy 和 GSH 并进行生物成像

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-09-07 DOI: 10.1016/j.saa.2024.125108

{"title":"A highly effective curcumin-based fluorescent probe with single-wavelength excitation for simultaneous detection and bioimaging of Cys, Hcy and GSH","authors":"","doi":"10.1016/j.saa.2024.125108","DOIUrl":"10.1016/j.saa.2024.125108","url":null,"abstract":"<div>Cysteine (Cys), homocysteine (Hcy) and glutathione (GSH) act as significant roles in many physiological processes, and their abnormal proliferation will cause multiple diseases including Alzheimer’s disease, Parkinson’s disease, Cardiovascular disease, atherosclerosis, and soft tissue damage. However, It is challenging work to develop a efficient method for differentiating and detecting GSH, Cys and Hcy because of their significant similarity in structures and functions. In this work, a smart fluorescent probe FBCN based on curcumin was rationally devised and developed by etherifying the phenol hydroxyl group on FBC with NBD-Cl, which emitted strong green at 516 nm. FBCN distinguished Hcy from Cys/GSH with naked eyes based on the color variation of probe solution in sunlight. Meanwhile, GSH induced the powerful fluorescence quenching of probe solution, but the fluorescence color of FBCN solution transformed from green to luminous yellow accompanied with emission wavelength redshifted from 516 nm to 540 nm or 553 nm in the existence of Hcy and Cys, respectively. Probe FBCN had outstanding sensitivity and anti-interference, low detection limit (56.5 nM, 77.7 nM, and 288 nM corresponded to Cys, Hcy, and GSH, respectively), short response time (the response time of FBCN to Cys, Hcy and GSH was 1 min, 2 min and 5 min, respectively). The DFT calculation and HRMS had verified the sensing mechanism of FBCN to biothiols. In addition, the probe was successfully utilized to detect three biothiols levels in living cell and zebrafish.</div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173074","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