Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Dataset of emission and excitation spectra, UV-vis absorption spectra, and XPS spectra of graphitic C₃N₄.

ABSTRACT: In this data article, the normalized emission and excitation spectra, the ultraviolet-visible (UV-vis) absorption spectra, and the X-ray photoelectron spectroscopy (XPS) of bulk-powders and nano-structured graphitic C₃N₄ (g-C₃N₄) were presented, which are helpful to get insight into the crystal and electronic structures of g-C₃N₄, especially on determining the energy levels and the mechanisms of luminescence originating from electron transitions. This data article is related to our recent publication (He et al., in press) [1]. The absorption, excitation and emission spectra are vital to illustrate the optoelectronic performances in terms of photoluminescence, photocatalysis, electroluminescence, etc., from the viewpoint of electron transitions intrinsically.

SUBMITTER: He L

PROVIDER: S-EPMC6199237 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Dataset of emission and excitation spectra, UV-vis absorption spectra, and XPS spectra of graphitic C3N4.

He Liangrui L Fei Mi M Chen Jie J Tian Yunfei Y Jiang Yang Y Huang Yang Y Xu Kai K Hu Juntao J Zhao Zhi Z Zhang Qiuhong Q Ni Haiyong H Chen Lei L

Data in brief 20181003

In this data article, the normalized emission and excitation spectra, the ultraviolet-visible (UV-vis) absorption spectra, and the X-ray photoelectron spectroscopy (XPS) of bulk-powders and nano-structured graphitic C3N4 (g-C3N4) were presented, which are helpful to get insight into the crystal and electronic structures of g-C3N4, especially on determining the energy levels and the mechanisms of luminescence originating from elect ...[more]

PMID: 30370319

Similar Datasets

Comparative dataset of experimental and computational attributes of UV/vis absorption spectra.

Project description:The ability to auto-generate databases of optical properties holds great prospects in data-driven materials discovery for optoelectronic applications. We present a cognate set of experimental and computational data that describes key features of optical absorption spectra. This includes an auto-generated database of 18,309 records of experimentally determined UV/vis absorption maxima, ?max, and associated extinction coefficients, ?, where present. This database was produced using the text-mining toolkit, ChemDataExtractor, on 402,034 scientific documents. High-throughput electronic-structure calculations using fast (simplified Tamm-Dancoff approach) and traditional (time-dependent) density functional theory were executed to predict ?max and oscillation strengths, f (related to ?) for a subset of validated compounds. Paired quantities of these computational and experimental data show strong correlations in ?max, f and ?, laying the path for reliable in silico calculations of additional optical properties. The total dataset of 8,488 unique compounds and a subset of 5,380 compounds with experimental and computational data, are available in MongoDB, CSV and JSON formats. These can be queried using Python, R, Java, and MATLAB, for data-driven optoelectronic materials discovery.

| S-EPMC6895184 | biostudies-literature

Determination of the Primary Excitation Spectra in XPS and AES.

Project description:This paper reviews a procedure that allows for extracting primary photoelectron or Auger electron emissions from homogeneous isotropic samples. It is based on a quantitative dielectric description of the energy losses of swift electrons travelling nearby surfaces in presence of stationary positive charges. The theory behind the modeling of the electron energy losses, implemented in a freely available QUEELS-XPS software package, takes into account intrinsic and extrinsic effects affecting the electron transport. The procedure allows for interpretation of shake-up and multiplet structures on a quantitative basis. We outline the basic theory behind it and illustrate its capabilities with several case examples. Thus, we report on the angular dependence of the intrinsic and extrinsic Al 2s photoelectron emission from aluminum, the shake-up structure of the Ag 3d, Cu 2p, and Ce 3d photoelectron emission from silver, CuO and CeO2, respectively, and the quantification of the two-hole final states contributing to the L3M45M45 Auger electron emission of copper. These examples illustrate the procedure, that can be applied to any homogeneous isotropic material.

| S-EPMC9865875 | biostudies-literature

DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin.

Project description:This paper discusses the applicability of optical and vibrational spectroscopies for the identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical approach. A numerical experiment aimed at comparing the predicted structural, vibrational and electronic properties of the T-2 toxin with analogous characteristics of the structurally similar 3-deacetylcalonectrin is performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxin are determined. It is shown that theoretical studies of the structure and spectroscopic features of trichothecene molecules facilitate the development of methods for the detection and characterization of the metabolites.

| S-EPMC8780109 | biostudies-literature

Dataset of the absorption, emission and excitation spectra and fluorescence intensity graphs of fluorescent cyanine dyes for the quantification of low amounts of dsDNA.

Project description:This article describes data related to a research article entitled "Fluorescent cyanine dyes for the quantification of low amounts of dsDNA" (B. Bruijns, R. Tiggelaar, J. Gardeniers, 2016) [1]. Six cyanine dsDNA dyes - EvaGreen, SYBR Green, PicoGreen, AccuClear, AccuBlue NextGen and YOYO-1 - are investigated and in this article the absorption spectra, as well as excitation and emission spectra, for all six researched cyanine dyes are given, all recorded under exactly identical experimental conditions. The intensity graphs, with the relative fluorescence in the presence of low amounts of dsDNA, are also provided.

| S-EPMC5143369 | biostudies-literature

Simultaneous Scanning Electrochemical Microscopy and UV-Vis Absorption Spectroelectrochemistry.

Project description:The combination of instrumental techniques allows obtaining precise and reliable information about the reactions taking place at the electrode/solution interface. Although UV-Vis absorption spectroelectrochemistry (UV-Vis SEC) provides a molecular insight about the species involved in the electrode process, obtaining information about the redox state of the products generated in this process is not always accessible by this technique. In this sense, scanning electrochemical microscopy (SECM) has a clear advantage, since it provides additional information on the oxidation state of the intermediates/products. Therefore, the combination of these two techniques facilitates obtaining a more complete picture of the electrochemical reaction studied from two different points of view, but under exactly the same experimental conditions. In this work, the combination of UV-Vis SEC in parallel configuration and SECM is carried out for the first time. This new technique allows distinguishing between those species that are electrochemically active and, at the same time, exhibit changes in the UV-Vis absorption spectra during the electrochemical reaction. The new experimental setup is first validated using ferrocenemethanol as a standard probe, concomitantly obtaining spectroscopic and electrochemical information that accurately describes the oxidation process. Finally, the strength of this combined technique is demonstrated by studying the antioxidant activity of o-vanillin (o-HVa) in the presence of electrogenerated superoxide. The information extracted from the new UV-Vis SEC/SECM technique makes it possible to identify, beyond any doubt, not only the origin of the electrochemical signals recorded in the SECM tip but also to evaluate the antioxidant effect of o-HVa at different concentrations.

| S-EPMC10357403 | biostudies-literature

Optical properties of folic acid in phosphate buffer solutions: the influence of pH and UV irradiation on the UV-VIS absorption spectra and photoluminescence.

Project description:Using UV-VIS absorption spectroscopy, photoluminescence (PL) and photoluminescence excitation (PLE), the photodegradation reactions of folic acid (FA) in phosphate buffer (PB) solutions were studied. Regardless of the PB solution's pH, the UV-VIS spectra showed a gradual decrease in absorbance at 284 nm simultaneous with an increase in the absorbance of another band in the spectral range of 320-380 nm, which was downshifted under UV irradiation. The relative intensity of the FA PL band, situated in the spectral range 375-600 nm, was dependent on the pH of the PB solution. The FA PL intensity increased as increasing UV irradiation time up to 281 min. in PB solutions with pH values of 6.4 and 5.4. Under an emission wavelength of 500 nm, the position of the FA PLE spectrum changed as the PB solution pH varied from 7 to 5.4 and the irradiation time increased to 317 min. These changes were correlated with the formation of two photodegradation products, namely, pterine-6-carboxylic acid and p-amino-benzoyl-L-glutamic acid. According to UV-VIS spectroscopy and PL and PLE studies, the presence of various excipients in commercial pharmaceutical tablets does not affect the photodegradation of FA in PB solutions. Using IR spectroscopy, new evidences for the formation of the two photodegradation products of FA in PB solutions are shown.

| S-EPMC6776545 | biostudies-literature

Data of fluorescence, UV-vis absorption and FTIR spectra for the study of interaction between two food colourants and BSA.

Project description:In this data article, the fluorescence, UV-vis absorption and FTIR spectra data of BSA-AR1/AG50 system were presented, which were used for obtaining the binding characterization (such as binding constant, binding distance, binding site, thermodynamics, and structural stability of protein) between BSA and AR1/AG50.

| S-EPMC4950182 | biostudies-literature

Manifestation of the interplay between spin-orbit and Jahn-Teller effects in Au25 superatom UV-Vis fingerprint spectra.

Project description:Atomically precise nanoclusters play an important role in nanoscale catalysis, photonics, and quantum information science. Their nanochemical properties arise from their unique superatomic electronic structures. As the flagship of atomically precise nanochemistry, the Au25(SR)18 nanocluster exhibits tunable spectroscopic signatures that are sensitive to the oxidation state. This work aims to unravel the physical underpinnings of the spectral progression of Au25(SR)18 nanocluster using variational relativistic time-dependent density functional theory. The investigation will focus on the effects of superatomic spin-orbit coupling, its interplay with Jahn-Teller distortion, and their manifestations in the absorption spectra of Au25(SR)18 nanoclusters of different oxidation states.

| S-EPMC10171181 | biostudies-literature

Broadband cavity enhanced UV-VIS absorption spectroscopy for picolitre liquid samples.

Project description:Absorption spectroscopy is a widely used analytical technique due to its label-free nature, however its application to small liquid samples is hampered by the associated short absorption pathlengths, which limit sensitivity. A novel concept for the development of an ultrasensitive broadband absorption spectrometer optimised for thin liquid films is presented here. To enhance sensitivity of the absorbance measurements an optical cavity is implemented on a fibre-based absorption spectrometer (CEASpec). Light is circulated multiple times through the sample of interest to increase sensitivity. The bandwidth of the instrument is chosen by the choice of the dielectric mirrors forming the optical cavity spectra and, in this implementation, has been set to be 200 nm wide (250-450 nm). The sensing volume of the spectroscope is prescribed by the choice of optical fibres employed to deliver light to the sample, and in this implementation fibres of 400 μm in diameter were employed, giving a sensing volume of 630 picolitres for a thin film of 5 μm in thickness. Amphotericin B, a broad light absorber in the 280-450 nm region of the spectrum, was used here to prove the capabilities of the proposed cavity enhanced absorption spectroscope. Cavity enhancement factors, the equivalent pathlength increase over classical absorption spectroscopy, in the range of 200× have been achieved across a broad wavelength range.

| S-EPMC10089060 | biostudies-literature

Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents.

Project description:Cresol is a prototype molecule in understanding intermolecular interactions in material and biological systems, because it offers different binding sites with various solvents and protonation states under different pH values. It is found that the UV/Vis absorption spectra of o-cresol in aromatic solvents (benzene, toluene) are characterized by a sharp peak, unlike the broad double-peaks in 11 non-aromatic solvents. Both molecular dynamics simulations and electronic structure calculations revealed the formation of intermolecular π-complexation between o-cresol and aromatic solvents. The thermal movements of solvent and solute molecules render the conformations of o-cresol changing between trans and cis isomers. The π-interaction makes the cis configuration a dominant isomer, hence leading to the single keen-edged UV/Vis absorption peak at approximately 283 nm. The free conformation changes between trans and cis in aqueous solution rationalize the broader absorption peaks in the range of 260-280 nm. The pH dependence of the UV/Vis absorption spectra in aqueous solutions is also rationalized by different protonation states of o-cresol. The explicit solvent model with long-ranged interactions is vital to describe the effects of π-complexation and electrostatic interaction on the UV/Vis absorption spectra of o-cresol in toluene and alkaline aqueous (pH > 10.3) solutions, respectively.

| S-EPMC5882718 | biostudies-literature