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Sample records for ir spectra uv-vis

  1. Experimental and theoretical studies on IR, Raman, and UV-Vis spectra of quinoline-7-carboxaldehyde.

    Science.gov (United States)

    Kumru, M; Küçük, V; Kocademir, M; Alfanda, H M; Altun, A; Sarı, L

    2015-01-05

    Spectroscopic properties of quinoline-7-carboxaldehyde (Q7C) have been studied in detail both experimentally and theoretically. The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm(-1)), dispersive-Raman (3500-50 cm(-1)), and UV-Vis (200-400 nm) spectra of Q7C were recorded at room temperature (25 °C). Geometry parameters, potential energy surface about CCH(O) bond, harmonic vibrational frequencies, IR and Raman intensities, UV-Vis spectrum, and thermodynamic characteristics (at 298.15K) of Q7C were computed at Hartree-Fock (HF) and density functional B3LYP levels employing the 6-311++G(d,p) basis set. Frontier molecular orbitals, molecular electrostatic potential, and Mulliken charge analyses of Q7C have also been performed. Q7C has two stable conformers that are energetically very close to each other with slight preference to the conformer that has oxygen atom of the aldehyde away from the nitrogen atom of the quinoline. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Analysis of Fe species in zeolites by UV-VIS-NIR, IR spectra and voltammetry. Effect of preparation, Fe loading and zeolite type

    Czech Academy of Sciences Publication Activity Database

    Čapek, Libor; Kreibich, Viktor; Dědeček, Jiří; Grygar, Tomáš; Wichterlová, Blanka; Sobalík, Zdeněk; Martens, J. A.; Brosius, R.; Tokarová, V.

    2005-01-01

    Roč. 80, 1-3 (2005), s. 279-289 ISSN 1387-1811 R&D Projects: GA MŠk OC D15.20 Grant - others:European Union(XE) G5RD-CT-2001-00595 Institutional research plan: CEZ:AV0Z40400503 Keywords : Fe-zeolites * UV-VIS spectra * IR spectra * voltammetry * Fe complexes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.355, year: 2005

  3. Radical protection by differently composed creams in the UV/VIS and IR spectral ranges.

    Science.gov (United States)

    Meinke, Martina C; Syring, Felicia; Schanzer, Sabine; Haag, Stefan F; Graf, Rüdiger; Loch, Manuela; Gersonde, Ingo; Groth, Norbert; Pflücker, Frank; Lademann, Jürgen

    2013-01-01

    Modern sunscreens are well suited to provide sufficient protection in the UV range because the filter substances absorb or scatter UV radiation. Although up to 50% of radicals are formed in the visible and infrared spectral range during solar radiation protection strategies are not provided in this range. Previous investigations of commercially available products have shown that in addition to physical filters, antioxidants (AO) are necessary to provide protective effects in the infrared range by neutralizing already formed radicals. In this study, the efficacy of filter substances and AO to reduce radical formation in both spectral ranges was investigated after UV/VIS or IR irradiation. Optical properties and radical protection were determined for the investigated creams. It was found that organic UV filters lower radical formation in the UV/VIS range to 35% compared to untreated skin, independent of the presence of AO. Further reduction to 14% was reached by addition of 2% physical filters, whereas physical filters alone were ineffective in the UV/VIS range due to the low concentration. In contrast, this filter type reduced radical formation in the IR range significantly to 65%; similar effects were aroused after application of AO. Sunscreens which contain organic UV filters, physical filters and AO ensure protection in the complete solar spectrum. © 2013 The American Society of Photobiology.

  4. Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV-Vis spectra, refractive index, band gap and NLO parameters.

    Science.gov (United States)

    Altürk, Sümeyye; Avcı, Davut; Başoğlu, Adil; Tamer, Ömer; Atalay, Yusuf; Dege, Necmi

    2018-02-05

    Crystal structure of the synthesized copper(II) complex with 6-methylpyridine-2-carboxylic acid, [Cu(6-Mepic) 2 ·H 2 O]·H 2 O, was determined by XRD, FT-IR and UV-Vis spectroscopic techniques. Furthermore, the geometry optimization, harmonic vibration frequencies for the Cu(II) complex were carried out by using Density Functional Theory calculations with HSEh1PBE/6-311G(d,p)/LanL2DZ level. Electronic absorption wavelengths were obtained by using TD-DFT/HSEh1PBE/6-311G(d,p)/LanL2DZ level with CPCM model and major contributions were determined via Swizard/Chemissian program. Additionally, the refractive index, linear optical (LO) and non-nonlinear optical (NLO) parameters of the Cu(II) complex were calculated at HSEh1PBE/6-311G(d,p) level. The experimental and computed small energy gap shows the charge transfer in the Cu(II) complex. Finally, the hyperconjugative interactions and intramolecular charge transfer (ICT) were studied by performing of natural bond orbital (NBO) analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Solvent effect in implicit/explicit model on FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra, linear, second- and third-nonlinear optical parameters of 2-(trifluoromethyl)benzoic acid: Experimental and computational study

    Science.gov (United States)

    Avcı, Davut; Altürk, Sümeyye; Tamer, Ömer; Kuşbazoğlu, Mustafa; Atalay, Yusuf

    2017-09-01

    FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra for 2-(trifluoromethyl)benzoic acid (2-TFMBA) were recorded. DFT//B3LYP/6-31++G(d,p) calculations were used to determine the optimized molecular geometry, vibrational frequencies, 1H, 13C and 19F GIAO-NMR chemical shifts of 2-TFMBA. The detailed assignments of vibrational frequencies were carried out on the basis of potential energy distribution (PED) by using VEDA program. TD-DFT/B3LYP/6-31++G(d,p) calculations with the PCM (polarizable continuum model) in ethanol and DMSO solvents based on implicit/explicit model and gas phase in the excited state were employed to investigate UV-vis absorption and fluorescence emission wavelengths. The UV-vis and emission spectra were given in ethanol and DMSO solvents, and the major contributions to the electronic transitions were obtained. In addition, the NLO parameters (β, γ and χ(3)) and frontier molecular orbital energies of 2-TFMBA were calculated by using B3LYP/6-31++G(d,p) level. The NLO parameters of 2-TFMBA were compared with that of para-Nitroaniline (pNA) and urea which are the typical NLO materials. The refractive index (n) is calculated by using the Lorentz-Lorenz equation to observe polarization behavior of 2-TFMBA in DMSO and ethanol solvents. In order to investigate intramolecular and hydrogen bonding interactions, NBO calculations were also performed by the same level. To sum up, considering the well-known biological role, photochemical properties of 2-TFMBA were discussed.

  6. Effects of UV radiation on the UV-VIS absorption spectra of the EAGLE's medium components

    International Nuclear Information System (INIS)

    Bollmann, G.; Redmann, K.

    1990-01-01

    The impact of ultraviolet light on uv/vis absorption spectra of selected individual components of the cell breeding medium according to Eagle (MEM) was investigated. The strongest alterations of light absorption were detected in L-phenylalanin, L-tyrosin and L-tryptophane. Thus, the absorption behaviour of the Eagle (MEM) medium changed post radiationem may be attributed to spectrophotometric alterations of absorption in aromatic amino acids. The results are discussed with regard to the effect on the surface charge of erythrocytes. (author)

  7. Design progress of the solar UV-Vis-IR telescope (SUVIT) aboard SOLAR-C

    Science.gov (United States)

    Katsukawa, Y.; Ichimoto, K.; Suematsu, Y.; Hara, H.; Kano, R.; Shimizu, T.; Matsuzaki, K.

    2013-09-01

    We present a design progress of the Solar UV-Vis-IR Telescope (SUVIT) aboard the next Japanese solar mission SOLAR-C. SUVIT has an aperture diameter of ~1.4 m for achieving spectro-polarimetric observations with spatial and temporal resolution exceeding the Hinode Solar Optical Telescope (SOT). We have studied structural and thermal designs of the optical telescope as well as the optical interface between the telescope and the focal plane instruments. The focal plane instruments are installed into two packages, filtergraph and spectrograph packages. The spectropolarimeter is the instrument dedicated to accurate polarimetry in the three spectrum windows at 525 nm, 854 nm, and 1083 nm for observing magnetic fields at both the photospheric and chromospheric layers. We made optical design of the spectrograph accommodating the conventional slit spectrograph and the integral field unit (IFU) for two-dimensional coverage. We are running feasibility study of the IFU using fiber arrays consisting of rectangular cores.

  8. Standardized UV-vis spectra as the foundation for a threshold-based, integrated photosafety evaluation.

    Science.gov (United States)

    Bauer, Daniel; Averett, Lacey A; De Smedt, Ann; Kleinman, Mark H; Muster, Wolfgang; Pettersen, Betty A; Robles, Catherine

    2014-02-01

    Phototoxicity is a relatively common phenomenon and is an adverse effect of some systemic drugs. The fundamental initial step of photochemical reactivity is absorption of a photon; however, little guidance has been provided thus far regarding how ultraviolet-visible (UV-vis) light absorption spectra may be used to inform testing strategies for investigational drugs. Here we report the results of an inter-laboratory study comparing the data from harmonized UV-vis light absorption spectra obtained in methanol with data from the in vitro 3T3 Neutral Red Uptake Phototoxicity Test. Six pharmaceutical companies submitted data according to predefined quality criteria for 76 compounds covering a wide range of chemical classes showing a diverse but "positive"-enhanced distribution of photo irritation factors (22%: PIF5). For compounds being formally positive (PIF value above 5) the lowest reported molar extinction coefficient (MEC) was 1700 L mol⁻¹ cm⁻¹ in methanol. However, the majority of these formally positive compounds showed MEC values being significantly higher (up to almost 40,000 L mol⁻¹ cm⁻¹). In conclusion, an MEC value of 1000 L mol⁻¹ cm⁻¹ may represent a reasonable and pragmatic threshold warranting further experimental photosafety evaluation. Copyright © 2013 Elsevier Inc. All rights reserved.

  9. Protonation effects on the UV/Vis absorption spectra of imatinib: a theoretical and experimental study.

    Science.gov (United States)

    Grante, Ilze; Actins, Andris; Orola, Liana

    2014-08-14

    An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.

  10. Differentiation of tea varieties using UV-Vis spectra and pattern recognition techniques

    Science.gov (United States)

    Palacios-Morillo, Ana; Alcázar, Ángela.; de Pablos, Fernando; Jurado, José Marcos

    2013-02-01

    Tea, one of the most consumed beverages all over the world, is of great importance in the economies of a number of countries. Several methods have been developed to classify tea varieties or origins based in pattern recognition techniques applied to chemical data, such as metal profile, amino acids, catechins and volatile compounds. Some of these analytical methods become tedious and expensive to be applied in routine works. The use of UV-Vis spectral data as discriminant variables, highly influenced by the chemical composition, can be an alternative to these methods. UV-Vis spectra of methanol-water extracts of tea have been obtained in the interval 250-800 nm. Absorbances have been used as input variables. Principal component analysis was used to reduce the number of variables and several pattern recognition methods, such as linear discriminant analysis, support vector machines and artificial neural networks, have been applied in order to differentiate the most common tea varieties. A successful classification model was built by combining principal component analysis and multilayer perceptron artificial neural networks, allowing the differentiation between tea varieties. This rapid and simple methodology can be applied to solve classification problems in food industry saving economic resources.

  11. A combined experimental (IR, Raman and UV-Vis) and quantum chemical study of canadine

    Science.gov (United States)

    Joshi, Bhawani Datt; Srivastava, Anubha; Tandon, Poonam; Jain, Sudha; Ayala, A. P.

    2018-02-01

    Plant based natural products cover a major sector of the medicinal field, as such focus on plant research has been increased all over the world. As an attempt to aid that research, we have performed structural and spectroscopic analysis of a natural product, an alkaloid: canadine. Both ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP using 6-311 ++G(d,p) basis set were used for the calculations. The calculated vibrational frequencies were scaled and compared with the experimental infrared and Raman spectra. The complete vibrational assignments were made using potential energy distribution. The structure-activity relation has also been interpreted by mapping electrostatic potential surface and evaluating the reactivity descriptors, which are valuable information for quality control of medicines and drug-receptor interactions. Natural bond orbital analysis has also been performed to understand the stability and hyperconjugative interactions of the molecule. Furthermore, UV-Vis spectra have been recorded in an ethanol solvent (EtOH) and the electronic property has been analyzed employing TD-DFT for both gaseous and solvent phase. The HOMO and LUMO calculation with their energy gap show that charge transfer occurs within the molecule. Additionally, the nonlinear optical properties of the title compound have been interpreted that predicts it's the best candidate for the NLO materials.

  12. Focal plane instrument for the Solar UV-Vis-IR Telescope aboard SOLAR-C

    Science.gov (United States)

    Katsukawa, Yukio; Suematsu, Yoshinori; Shimizu, Toshifumi; Ichimoto, Kiyoshi; Takeyama, Norihide

    2011-10-01

    It is presented the conceptual design of a focal plane instrument for the Solar UV-Vis-IR Telescope (SUVIT) aboard the next Japanese solar mission SOLAR-C. A primary purpose of the telescope is to achieve precise as well as high resolution spectroscopic and polarimetric measurements of the solar chromosphere with a big aperture of 1.5 m, which is expected to make a significant progress in understanding basic MHD processes in the solar atmosphere. The focal plane instrument consists of two packages: A filtergraph package is to get not only monochromatic images but also Dopplergrams and magnetograms using a tunable narrow-band filter and interference filters. A spectrograph package is to perform accurate spectro-polarimetric observations for measuring chromospheric magnetic fields, and is employing a Littrow-type spectrograph. The most challenging aspect in the instrument design is wide wavelength coverage from 280 nm to 1.1 μm to observe multiple chromospheric lines, which is to be realized with a lens unit including fluoride glasses. A high-speed camera for correlation tracking of granular motion is also implemented in one of the packages for an image stabilization system, which is essential to achieve high spatial resolution and high polarimetric accuracy.

  13. Benchmark studies of UV-vis spectra simulation for cinnamates with UV filter profile.

    Science.gov (United States)

    Garcia, Ricardo D'A; Maltarollo, Vinícius G; Honório, Káthia M; Trossini, Gustavo H G

    2015-06-01

    Skin cancer is a serious public health problem worldwide, being incident over all five continents and affecting an increasing number of people. As sunscreens are considered an important preventive measure, studies to develop better and safer sunscreens are crucial. Cinnamates are UVB filters with good efficiency and cost-benefit, therefore, their study could lead to the development of new UV filters. A benchmark to define the most suitable density functional theory (DFT) functional to predict UV-vis spectra for ethylhexyl methoxycinnamate was performed. Time-dependent DFT (TD-DFT) calculations were then carried out [B3LYP/6-311 + G(d,p) and B3P86/6-311 + G(d,p) in methanol environment] for seven cinammete derivatives implemented in the Gaussian 03 package. All DFT/TD-DFT simulations were performed after a conformational search with the Monte-Carlo method and MMFF94 force field. B3LYP and B3P86 functionals were better at reproducing closely the experimental spectra of ethylhexyl methoxycinnamate. Calculations of seven cinnamates showed a λmax of around 310 nm, corroborating literature reports. It was observed that the energy for the main electronic transition was around 3.95 eV and could be explained by electron delocalization on the aromatic ring and ester group, which is important to UV absorption. The methodology employed proved to be suitable for determination of the UV spectra of cinnamates and could be used as a tool for the development of novel UV filters.

  14. Diagnostic spectroscopic and computer-aided evaluation of malignancy from UV/VIS spectra of clear pleural effusions

    Science.gov (United States)

    Jevtić, Dubravka R.; Avramov Ivić, Milka L.; Reljin, Irini S.; Reljin, Branimir D.; Plavec, Goran I.; Petrović, Slobodan D.; Mijin, Dušan Ž.

    2014-06-01

    The automated, computer-aided method for differentiation and classification of malignant (M) from benign (B) cases, by analyzing the UV/VIS spectra of pleural effusions is described. It was shown that by two independent objective features, the maximum of Katz fractal dimension (KFDmax) and the area under normalized UV/VIS absorbance curve (Area), highly reliable M-B classification is possible. In the Area-KFDmax space M and B samples are linearly separable permitting thus the use of linear support vector machine as a classification tool. By analyzing 104 samples of UV/VIS spectra of pleural effusions (88 M and 16 B) collected from patients at the Clinic for Lung Diseases and Tuberculosis, Military Medical Academy in Belgrade, the accuracy of 95.45% for M cases and 100% for B cases are obtained by using the proposed method. It was shown that by applying some modifications, which are suggested in the paper, the accuracy of 100% for M cases can be reached.

  15. UV-vis, IR and 1H NMR spectroscopic studies and characterization of ionic-pair crystal violet-oxytetracycline

    Science.gov (United States)

    Orellana, Sandra; Soto, César; Toral, M. Inés

    2010-01-01

    The present study shows the formation and characterization of the ionic-pair between the antibiotic oxytetracycline and the dye crystal violet in ammonia solution pH 9.0 ± 0.2 extracted into chloroform. The characterization was demonstrated using UV-vis spectrophotometry, 1H NMR, measurement of relaxation times T1 and IR spectroscopy, using a comparison between the signals of individual pure compounds with the signals with the mixture CV-OTC in different alkaline media. The formation of ionic-pair was also corroborated by new signals and chemical shifts. (2D) NMR spectroscopy experiments show that the interaction is electrostatic.

  16. Defects in UV-vis-NIR reflectance spectra as method for forgery detections in writing documents

    Energy Technology Data Exchange (ETDEWEB)

    Somma, F; Aloe, P; Schirripa Spagnolo, G

    2010-11-01

    Documents have taken up a very important place in our society. Frauds committed in connection with documents are not at all uncommon, and, in fact, represent a very large domain of the forensic science called 'questioned documents'. In the field of forensic examination of questioned documents, the legitimacy of an ink entry is often an essential question. A common type of forgery consists in materially altering an existing writing or adding a new writing. These changes can be characterized by means of optical spectroscopy. The aim of this work is to perform the UV-vis-NIR reflectance spectrophotometry to analyze a range of blue and black commercial ballpoint pens, in order to investigate the discriminating abilities of the different inks found on the same document.

  17. Characterization of a new Tc (V) - glucosazine complex by UV - VIS and IR spectroscopy

    International Nuclear Information System (INIS)

    Ganzerli Valentini, M.T.; Stella, R.; Maggi, L.

    1989-01-01

    A new radiopharmaceutical is proposed for brain and heart functional and radiodiagnostic studies. A Tc complex containing the glucose molecule and chelating groups that do not alter the basic chemical features of the molecule has been prepared. The ligand is formed by the combination of one hydrazine molecule with two sugar molecules and is the first product of the D-glucose-hydrazine reaction that in aqueous basic medium may proceed up to hydrazone and in acid medium up to osazone. These transformations are observed at pH>5 through the UV absorption peaks at 274 and 224 nm, and at pH 1 . UV absorption spectra of the complex, dissolved in water as well as in acetonitrile, have been recorded: the characteristic single peak at 274 nm and at 276 nm respectively for the two solvents is unaffected by the presence of free ligand, due to the quasi null absorption in this spectral region. Molar extinction coefficient is found equal to 20850 L.mol 1 .cm 1 in solutions whose Tc concentration was in the range 2x10 5 -5x10 4 M and the ligand 10 2 - 10 1 M. The IR absorption spectrum has a C=N stretching band at 1620 cm 1 which means that the acyclic form of the azine is predominant; other large and strong bands refer to OH stretching at 3300 cm 1 , to C-O stretching at 1020 cm 1 and to C-N stretching (typical of the cyclic form) at 1080 cm 1 . (author)

  18. Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds.

    Science.gov (United States)

    Marković, Svetlana; Tošović, Jelena

    2015-09-03

    The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.

  19. Library of UV-Vis-NIR reflectance spectra of modern organic dyes from historic pattern-card coloured papers.

    Science.gov (United States)

    Montagner, Cristina; Bacci, Mauro; Bracci, Susanna; Freeman, Rachel; Picollo, Marcello

    2011-09-01

    An accurate characterisation of the organic dyes used in artworks, especially those made of paper, is an important factor in designing safe conservation treatments. In the case of synthetic organic dyes used in modern works of art, for example, one frequently encountered difficulty is that some of these dyes are not still commercially available. Recognizing this problem, the authors of this paper present the results of an analysis of UV-Vis-NIR fibre optic reflectance spectra of 82 samples of dyed paper prepared with 41 dyes. The samples come from a historic book, The Dyeing of Paper in the Pulp, which was published by Interessen-Gemeinschaft (I.G.) Farbenindustrie in 1925. The dyes used in the paper pulp belong to the azo compounds, acridine, anthraquinone, azine, diphenylmethane, indigoid, methine, nitro, quinoline, thiazine, triphenylmethane, sulphur and xanthene classes. Copyright © 2011 Elsevier B.V. All rights reserved.

  20. Effects of gamma radiation on commercial food packaging films--study of changes in UV/VIS spectra

    International Nuclear Information System (INIS)

    Moura, E.A.B.; Ortiz, A.V.; Wiebeck, H.; Paula, A.B.A.; Silva, A.L.A.; Silva, L.G.A.

    2004-01-01

    The effects of gamma irradiation doses up to 100 kGy on the optical properties of different commercial packaging films were studied in this paper. The packaging films analyzed were: polyethylene 'LDPE', amide 6-amide 6.6 copolymer 'PA6-PA6.6' and poly(ethylene terephthalate) 'PET'. An investigation on film samples before and after irradiation was performed by UV/VIS spectroscopy. The results showed that, in the absorption spectra of irradiated LDPE and PA6-PA6.6 films, a red-shift in the wavelength of the UV cutoff and a marked reduction in % transmittance (at low wavelengths) occur with increasing radiation dose. With respect to PET samples, no significant changes were observed in either light absorption or transmittance

  1. UV-vis spectra as an alternative to the Lowry method for quantify hair damage induced by surfactants.

    Science.gov (United States)

    Pires-Oliveira, Rafael; Joekes, Inés

    2014-11-01

    It is well known that long term use of shampoo causes damage to human hair. Although the Lowry method has been widely used to quantify hair damage, it is unsuitable to determine this in the presence of some surfactants and there is no other method proposed in literature. In this work, a different method is used to investigate and compare the hair damage induced by four types of surfactants (including three commercial-grade surfactants) and water. Hair samples were immersed in aqueous solution of surfactants under conditions that resemble a shower (38 °C, constant shaking). These solutions become colored with time of contact with hair and its UV-vis spectra were recorded. For comparison, the amount of extracted proteins from hair by sodium dodecyl sulfate (SDS) and by water were estimated by the Lowry method. Additionally, non-pigmented vs. pigmented hair and also sepia melanin were used to understand the washing solution color and their spectra. The results presented herein show that hair degradation is mostly caused by the extraction of proteins, cuticle fragments and melanin granules from hair fiber. It was found that the intensity of solution color varies with the charge density of the surfactants. Furthermore, the intensity of solution color can be correlated to the amount of proteins quantified by the Lowry method as well as to the degree of hair damage. UV-vis spectrum of hair washing solutions is a simple and straightforward method to quantify and compare hair damages induced by different commercial surfactants. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Predicting the Shifts of Absorption Maxima of Azulene Derivatives Using Molecular Modeling and ZINDO CI Calculations of UV-Vis Spectra

    Science.gov (United States)

    Patalinghug, Wyona C.; Chang, Maharlika; Solis, Joanne

    2007-01-01

    The deep blue color of azulene is drastically changed by the addition of substituents such as CH[subscript 3], F, or CHO. Computational semiempirical methods using ZINDO CI are used to model azulene and azulene derivatives and to calculate their UV-vis spectra. The calculated spectra are used to show the trends in absorption band shifts upon…

  3. A multifunctional setup to record FTIR and UV-vis spectra of organic molecules and their photoproducts in astronomical ices.

    Science.gov (United States)

    Kofman, V; Witlox, M J A; Bouwman, J; Ten Kate, I L; Linnartz, H

    2018-05-01

    This article describes a new, multi-functional, high-vacuum ice setup that allows to record the in situ and real-time spectra of vacuum UV (VUV)-irradiated non-volatile molecules embedded in a low-temperature (10 K) amorphous solid water environment. Three complementary diagnostic tools-UV-visible (UV-vis) and Fourier Transform Infrared (FTIR) spectroscopy and temperature-programmed desorption quadrupole mass spectrometry-can be used to simultaneously study the physical and chemical behavior of the organic molecules in the ice upon VUV irradiation. The setup is equipped with a temperature-controlled sublimation oven that enables the controlled homogeneous deposition of solid species such as amino acids, nucleobases, and polycyclic aromatic hydrocarbons (PAHs) in ice mixtures prepared from precursor gases and/or liquids. The resulting ice is photo-processed with a microwave discharge hydrogen lamp, generating VUV radiation with a spectral energy distribution representative for the interstellar medium. The characteristics, performance, and future potential of the system are discussed by describing three different applications. First, a new method is introduced, which uses broadband interference transmission fringes recorded during ice deposition, to determine the wavelength-dependent refractive index, n λ , of amorphous solid water. This approach is also applicable to other solids, pure and mixed. Second, the UV-vis and FTIR spectroscopy of an VUV-irradiated triphenylene:water ice mixture is discussed, monitoring the ionization efficiency of PAHs in interstellar ice environments. The third and final example investigates the stability of solid glycine upon VUV irradiation by monitoring the formation of dissociation products in real time.

  4. A multifunctional setup to record FTIR and UV-vis spectra of organic molecules and their photoproducts in astronomical ices

    Science.gov (United States)

    Kofman, V.; Witlox, M. J. A.; Bouwman, J.; ten Kate, I. L.; Linnartz, H.

    2018-05-01

    This article describes a new, multi-functional, high-vacuum ice setup that allows to record the in situ and real-time spectra of vacuum UV (VUV)-irradiated non-volatile molecules embedded in a low-temperature (10 K) amorphous solid water environment. Three complementary diagnostic tools—UV-visible (UV-vis) and Fourier Transform Infrared (FTIR) spectroscopy and temperature-programmed desorption quadrupole mass spectrometry—can be used to simultaneously study the physical and chemical behavior of the organic molecules in the ice upon VUV irradiation. The setup is equipped with a temperature-controlled sublimation oven that enables the controlled homogeneous deposition of solid species such as amino acids, nucleobases, and polycyclic aromatic hydrocarbons (PAHs) in ice mixtures prepared from precursor gases and/or liquids. The resulting ice is photo-processed with a microwave discharge hydrogen lamp, generating VUV radiation with a spectral energy distribution representative for the interstellar medium. The characteristics, performance, and future potential of the system are discussed by describing three different applications. First, a new method is introduced, which uses broadband interference transmission fringes recorded during ice deposition, to determine the wavelength-dependent refractive index, nλ, of amorphous solid water. This approach is also applicable to other solids, pure and mixed. Second, the UV-vis and FTIR spectroscopy of an VUV-irradiated triphenylene:water ice mixture is discussed, monitoring the ionization efficiency of PAHs in interstellar ice environments. The third and final example investigates the stability of solid glycine upon VUV irradiation by monitoring the formation of dissociation products in real time.

  5. Multiple Scattering Principal Component-based Radiative Transfer Model (PCRTM) from Far IR to UV-Vis

    Science.gov (United States)

    Liu, X.; Wu, W.; Yang, Q.

    2017-12-01

    Modern satellite hyperspectral satellite remote sensors such as AIRS, CrIS, IASI, CLARREO all require accurate and fast radiative transfer models that can deal with multiple scattering of clouds and aerosols to explore the information contents. However, performing full radiative transfer calculations using multiple stream methods such as discrete ordinate (DISORT), doubling and adding (AD), successive order of scattering order of scattering (SOS) are very time consuming. We have developed a principal component-based radiative transfer model (PCRTM) to reduce the computational burden by orders of magnitudes while maintain high accuracy. By exploring spectral correlations, the PCRTM reduce the number of radiative transfer calculations in frequency domain. It further uses a hybrid stream method to decrease the number of calls to the computational expensive multiple scattering calculations with high stream numbers. Other fast parameterizations have been used in the infrared spectral region reduce the computational time to milliseconds for an AIRS forward simulation (2378 spectral channels). The PCRTM has been development to cover spectral range from far IR to UV-Vis. The PCRTM model have been be used for satellite data inversions, proxy data generation, inter-satellite calibrations, spectral fingerprinting, and climate OSSE. We will show examples of applying the PCRTM to single field of view cloudy retrievals of atmospheric temperature, moisture, traces gases, clouds, and surface parameters. We will also show how the PCRTM are used for the NASA CLARREO project.

  6. Quantum chemical modeling of new derivatives of (E,E)-azomethines: Synthesis, spectroscopic (FT-IR, UV/Vis, polarization) and thermophysical investigations

    Science.gov (United States)

    Shahab, Siyamak; Sheikhi, Masoome; Filippovich, Liudmila; Anatol'evich, Dikusar Evgenij; Yahyaei, Hooriye

    2017-06-01

    In the present work, the molecular structures of three new azomethine dyes: N-benzylidene-4-((E)-phenyldiazenyl)aniline (PAZB-1), 2-methoxy-4-(((4-((E)- phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-2) and 2-methoxy-5-((E)-((4-((E)- phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-8) have been predicted and investigated using Density Functional Theory (DFT) in dimethylformamide (DMF). The geometries of the azomethine dyes were optimized by PBE0/6-31 + G* level of theory. The electronic spectra of these azomethine dyes in a DMF solution was carried out by TDPBE0/6-31 + G* method. After quantum-chemical calculations three new azomethine dyes for optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. The computed absorption spectral data of the azomethine dyes are in good agreement with the experimental data, thus allowing an assignment of the UV/Vis spectra. On the basis of polyvinyl alcohol (PVA) and the new synthesized azomethine dyes polarizing films for Visible region of spectrum were developed. The main optical parameters of polarizing PVA-films (Transmittance, Polarization Efficiency and Dichroic Ratio) have been measured and discussed. Anisotropy of thermal conductivity of the PVA-films has been studied.

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

    Science.gov (United States)

    Zheng, Dong; Yuan, Xiang-Ai; Ma, Haibo; Li, Xiaoxiong; Wang, Xizhang; Liu, Ziteng; Ma, Jing

    2018-03-01

    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.

  8. Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

    Energy Technology Data Exchange (ETDEWEB)

    Barton, Dennis; König, Carolin; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster (Germany)

    2014-10-28

    The vibrational coarse structure and the band shapes of electronic absorption spectra are often dominated by just a few molecular vibrations. By contrast, the simulation of the vibronic structure even in the simplest theoretical models usually requires the calculation of the entire set of normal modes of vibration. Here, we exploit the idea of the mode-tracking protocol [M. Reiher and J. Neugebauer, J. Chem. Phys. 118, 1634 (2003)] in order to directly target and selectively calculate those normal modes which have the largest effect on the vibronic band shape for a certain electronic excitation. This is achieved by defining a criterion for the importance of a normal mode to the vibrational progressions in the absorption band within the so-called “independent mode, displaced harmonic oscillator” (IMDHO) model. We use this approach for a vibronic-structure investigation for several small test molecules as well as for a comparison of the vibronic absorption spectra of a truncated chlorophyll a model and the full chlorophyll a molecule. We show that the method allows to go beyond the often-used strategy to simulate absorption spectra based on broadened vertical excitation peaks with just a minimum of computational effort, which in case of chlorophyll a corresponds to about 10% of the cost for a full simulation within the IMDHO approach.

  9. Q-mode curve resolution of UV-vis spectra for structural transformation studies of anthocyanins in acidic solutions

    International Nuclear Information System (INIS)

    Marco, Paulo Henrique; Scarminio, Ieda Spacino

    2007-01-01

    Chemometric analysis of ultraviolet-visible (UV-vis) spectra for pH values 1.0, 3.3, 5.3, and 6.9 was used to investigate the kinetics and the structural transformations of anthocyanins in extracts of calyces of hibiscus flowers of the Hibiscus acetosella Welw. ex Finicius for the first time. Six different species were detected: the quinoidal base (A), the flavylium cation (AH + ), the pseudobase or carbinol pseudobase (B), cis-chalcone (C C ), trans-chalcone (C t ), and ionized cis-chalcone (C C - ). Four equilibrium constant values were calculated using relative concentrations, hydration, pK h =2.60+/-0.01, tautomeric, K T =0.14+/-0.01, acid-base, pK a =4.24+/-0.04, and ionization of the cis-chalcone, pK C C =8.74+/-1.5x10 -2 . The calculated protonation rate of the tautomers is K H + =0.08+/-7.6x10 -3 . These constants are in excellent agreement with those measured previously in salt form. From a kinetic viewpoint, the situation encountered is interesting since the reported investigation is limited to visible light absorption in acid medium. These models have not been reported in the literature

  10. Q-mode curve resolution of UV-vis spectra for structural transformation studies of anthocyanins in acidic solutions

    Energy Technology Data Exchange (ETDEWEB)

    Marco, Paulo Henrique [Laboratorio de Quimiometria em Ciencias Naturais, Departamento de Quimica, Universidade Estadual de Londrina, Caixa Postal 6001, CEP 86051-970 Londrina, Parana (Brazil); Scarminio, Ieda Spacino [Laboratorio de Quimiometria em Ciencias Naturais, Departamento de Quimica, Universidade Estadual de Londrina, Caixa Postal 6001, CEP 86051-970 Londrina, Parana (Brazil)]. E-mail: ieda@qui.uel.br

    2007-01-30

    Chemometric analysis of ultraviolet-visible (UV-vis) spectra for pH values 1.0, 3.3, 5.3, and 6.9 was used to investigate the kinetics and the structural transformations of anthocyanins in extracts of calyces of hibiscus flowers of the Hibiscus acetosella Welw. ex Finicius for the first time. Six different species were detected: the quinoidal base (A), the flavylium cation (AH{sup +}), the pseudobase or carbinol pseudobase (B), cis-chalcone (C{sub C}), trans-chalcone (C{sub t}), and ionized cis-chalcone (C{sub C}{sup -}). Four equilibrium constant values were calculated using relative concentrations, hydration, pK{sub h}=2.60+/-0.01, tautomeric, K{sub T}=0.14+/-0.01, acid-base, pK{sub a}=4.24+/-0.04, and ionization of the cis-chalcone, pK{sub C{sub C}}=8.74+/-1.5x10{sup -2}. The calculated protonation rate of the tautomers is K{sub H{sup +}}=0.08+/-7.6x10{sup -3}. These constants are in excellent agreement with those measured previously in salt form. From a kinetic viewpoint, the situation encountered is interesting since the reported investigation is limited to visible light absorption in acid medium. These models have not been reported in the literature.

  11. Interrelating meteorite and asteroid spectra at UV-Vis-NIR wavelengths using novel multiple-scattering methods

    Science.gov (United States)

    Martikainen, Julia; Penttilä, Antti; Gritsevich, Maria; Muinonen, Karri

    2017-10-01

    Asteroids have remained mostly the same for the past 4.5 billion years, and provide us information on the origin, evolution and current state of the Solar System. Asteroids and meteorites can be linked by matching their respective reflectance spectra. This is difficult, because spectral features depend strongly on the surface properties, and meteorite surfaces are free of regolith dust present in asteroids. Furthermore, asteroid surfaces experience space weathering which affects their spectral features.We present a novel simulation framework for assessing the spectral properties of meteorites and asteroids and matching their reflectance spectra. The simulations are carried out by utilizing a light-scattering code that takes inhomogeneous waves into account and simulates light scattering by Gaussian-random-sphere particles large compared to the wavelength of the incident light. The code uses incoherent input and computes phase matrices by utilizing incoherent scattering matrices. Reflectance spectra are modeled by combining olivine, pyroxene, and iron, the most common materials that dominate the spectral features of asteroids and meteorites. Space weathering is taken into account by adding nanoiron into the modeled asteroid spectrum. The complex refractive indices needed for the simulations are obtained from existing databases, or derived using an optimization that utilizes our ray-optics code and the measured spectrum of the material.We demonstrate our approach by applying it to the reflectance spectrum of (4) Vesta and the reflectance spectrum of the Johnstown meteorite measured with the University of Helsinki integrating-sphere UV-Vis-NIR spectrometer.Acknowledgments. The research is funded by the ERC Advanced Grant No. 320773 (SAEMPL).

  12. IR, UV-Vis, magnetic and thermal characterization of chelates of some catecholamines and 4-aminoantipyrine with Fe(III) and Cu(II)

    Science.gov (United States)

    Mohamed, Gehad G.; Zayed, M. A.; El-Dien, F. A. Nour; El-Nahas, Reham G.

    2004-07-01

    The dopamine derivatives participate in the regulation of wide variety of physiological functions in the human body and in medication life. Increase and/or decrease in the concentration of dopamine in human body reflect an indication for diseases such as Schizophrenia and/or Parkinson diseases. α-Methyldopa (α-MD) in tablets is used in medication of hypertension. The Fe(III) and Cu(II) chelates with coupled products of adrenaline hydrogen tartarate (AHT), levodopa (LD), α-MD and carbidopa (CD) with 4-aminoantipyrine (4-AAP) are prepared and characterized. Different physico-chemical methods like IR, magnetic and UV-Vis spectra are used to investigate the structure of these chelates. Fe(III) form 1:2 (M:catecholamines) chelates while Cu(II) form 1:1 chelates. Catecholamines behave as a bidentate mono- or dibasic ligands in binding to the metal ions. IR spectra show that the catecholamines are coordinated to the metal ions in a bidentate manner with O,O donor sites of the phenolic - OH. Magnetic moment measurements reveal the presence of Fe(III) chelates in octahedral geometry while the Cu(II) chelates are square planar. The thermal decomposition of Fe(III) and Cu(II) complexes is studied using thermogravimetric (TGA) and differential thermal analysis (DTA) techniques. The water molecules are removed in the first step followed immediately by decomposition of the ligand molecules. The activation thermodynamic parameters, such as, energy of activation, enthalpy, entropy and free energy change of the complexes are evaluated and the relative thermal stability of the complexes are discussed.

  13. Multiconfigurational and DFT analyses of the electromeric formulation and UV-vis absorption spectra of the superoxide adduct of ferrous superoxide reductase.

    Science.gov (United States)

    Attia, Amr A A; Cioloboc, Daniela; Lupan, Alexandru; Silaghi-Dumitrescu, Radu

    2016-12-01

    The putative initial adduct of ferrous superoxide reductase (SOR) with superoxide has been alternatively formulated as ferric-peroxo or ferrous-superoxo. The ~600-nm UV-vis absorption band proposed to be assigned to this adduct (either as sole intermediate in the SOR catalytic cycle, or as one of the two intermediates) has recently been interpreted as due to a ligand-to-metal charge transfer, involving thiolate and superoxide in a ferrous complex, contrary to an alternative assignment as a predominantly cysteine thiolate-to-ferric charge transfer in a ferric-peroxo electromer. In an attempt to clarify the electromeric formulation of this adduct, we report a computational study using a multiconfigurational complete active space self-consistent field (MC-CASSCF) wave function approach as well as modelling the UV-vis absorption spectra with time-dependent density functional theory (TD-DFT). The MC-CASSCF calculations disclose a weak interaction between iron and the dioxygenic ligand and a dominant configuration with an essentially ferrous-superoxo character. The computed UV-vis absorption spectra reveal a marked dependence on the choice of density functional - both in terms of location of bands and in terms of orbital contributors. For the main band in the visible region, besides the recently reported thiolate-to-superoxide charge transfer, a more salient, and less functional-dependent, feature is a thiolate-to-ferric iron charge transfer, consistent with a ferric-peroxo electromer. By contrast, the computed UV-vis spectra of a ferric-hydroperoxo SOR model match distinctly better (and with no qualitative dependence on the DFT methodology) the 600-nm band as due to a mainly thiolate-to-ferric character - supporting the assignment of the SOR "600-nm intermediate" as a S=5/2 ferric-hydroperoxo species. Copyright © 2016 Elsevier Inc. All rights reserved.

  14. Molecular dynamics simulation and TDDFT study of the structures and UV-vis absorption spectra of MCT-β-CD and its inclusion complexes.

    Science.gov (United States)

    Lu, Huijuan; Wang, Yujiao; Xie, Xiaomei; Chen, Feifei; Li, Wei

    2015-01-01

    In this research, the inclusion ratios and inclusion constants of MCT-β-CD/PERM and MCT-β-CD/CYPERM inclusion complexes were measured by UV-vis and fluorescence spectroscopy. The inclusion ratios are both 1:1, and the inclusion constants are 60 and 342.5 for MCT-β-CD/PERM and MCT-β-CD/CYPERM, respectively. The stabilities of inclusion complexes were investigated by MD simulation. MD shows that VDW energy plays a vital role in the stability of inclusion complex, and the destruction of inclusion complex is due to the increasing temperature. The UV-vis absorption spectra of MCT-β-CD and its inclusion complexes were studied by time-dependent density functional theory (TDDFT) method employing BLYP-D3, B3LYP-D3 and M06-2X-D3 functionals. BLYP-D3 well reproduces the UV-vis absorption spectrum and reveals that the absorption bands of MCT-β-CD mainly arise from n→π(∗) and n→σ(∗) transition, and those of inclusion complexes mainly arise from intramolecular charge transfer (ICT). ICT results in the shift of main absorption bands of MCT-β-CD. Copyright © 2015 Elsevier B.V. All rights reserved.

  15. Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.

    Science.gov (United States)

    Höfener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekström, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J

    2016-03-21

    We report a combined computational and experimental study to investigate the UV/vis spectra of 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine (BTP) ligands in solution. In order to study molecules in solution using theoretical methods, force-field parameters for the ligand-water interaction are adjusted to ab initio quantum chemical calculations. Based on these parameters, molecular dynamics (MD) simulations are carried out from which snapshots are extracted as input to quantum chemical excitation-energy calculations to obtain UV/vis spectra of BTP ligands in solution using time-dependent density functional theory (TDDFT) employing the Tamm-Dancoff approximation (TDA). The range-separated CAM-B3LYP functional is used to avoid large errors for charge-transfer states occurring in the electronic spectra. In order to study environment effects with theoretical methods, the frozen-density embedding scheme is applied. This computational procedure allows to obtain electronic spectra calculated at the (range-separated) DFT level of theory in solution, revealing solvatochromic shifts upon solvation of up to about 0.6 eV. Comparison to experimental data shows a significantly improved agreement compared to vacuum calculations and enables the analysis of relevant excitations for the line shape in solution.

  16. UV-VIS absorption spectra of molten AgCl and AgBr and of their mixtures with group I and II halide salts

    Energy Technology Data Exchange (ETDEWEB)

    Greening, Giorgio G.W. [Technische Universitaet Darmstadt (Germany). Eduard-Zintl-Institut fuer Anorganische und Physikalische Chemie

    2015-07-01

    The UV-VIS absorption spectra of (Ag{sub 1-X}[Li-Cs, Ba]{sub X})Cl and of (Ag{sub 1-X}[Na, K, Cs]{sub X})Br at 823 K at the concentrations X=0.0, 0.1, 0.2 have been measured. The findings show that on adding the respective halides to molten silver chloride and silver bromide, shifts of the fundamental absorption edge to shorter wavelengths result. A correlation between the observed shifts and the expansion of the silver sub-lattice is found, which is valid for both silver halide systems studied in this work.

  17. Investigation on intermolecular interaction between berberine and β-cyclodextrin by 2D UV-Vis asynchronous spectra.

    Science.gov (United States)

    He, Anqi; Kang, Xiaoyan; Xu, Yizhuang; Noda, Isao; Ozaki, Yukihiro; Wu, Jinguang

    2017-10-05

    The interaction between berberine chloride and β-cyclodextrin (β-CyD) is investigated via 2D asynchronous UV-Vis spectrum. The occurrence of cross peaks around (420nm, 420nm) in 2D asynchronous spectrum reveals that specific intermolecular interaction indeed exists between berberine chloride and β-CyD. In spite of the difficulty caused by overlapping of cross peaks, we manage to confirm that the 420nm band of berberine undergoes a red-shift, and its bandwidth decreases under the interaction with β-CyD. The red-shift of the 420nm band that can be assigned to n-π* transition indicates the environment of berberine becomes more hydrophobic. The above spectral behavior is helpful in understanding why the solubility of berberine is enhanced by β-CyD. Copyright © 2017. Published by Elsevier B.V.

  18. Synthesis, geometry optimization, spectroscopic investigations (UV/Vis, excited states, FT-IR) and application of new azomethine dyes

    Science.gov (United States)

    Shahab, Siyamak; Sheikhi, Masoome; Filippovich, Liudmila; Kumar, Rakesh; Dikusar, Evgenij; Yahyaei, Hooriye; Khaleghian, Mehrnoosh

    2017-11-01

    In the present work, the quantum theoretical calculations of the molecular structures of the four new synthesized azomethine dyes such as: (E)-N-(4-butoxybenzylidene)-4-((E)-phenyldiazenyl)aniline (PAZB-6), (E)-N-(4-(benzyloxy)benzylidene)-4-((E))-phenyldiazenyl)aniline (PAZB-7), 4-((E)-4-((E)-phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-8), (E)-N-(4-methoxybenzylidene)-4-((E))-phenyldiazenyl)aniline (PAZB-9) have been predicted using Density Functional Theory in the solvent Dimethylformamide. The geometries of the azomethine dyes were optimized by PBE1PBE/6-31+G* level of theory. The electronic spectra of the title compounds in the solvent DMF was carried out by TDPBE1PBE/6-31+G* method. FT-IR spectra of the title compounds are recorded and discussed. Frontier molecular orbitals, molecular electrostatic potential, electronic properties, natural charges and Natural Bond Orbital (NBO) analysis of the mentioned compounds were investigated and discussed by theoretical calculations. The azomethine dyes were synthesized after quantum chemical modeling for optical applications. A new study of anisotropy of thermal and electrical conductivity of the colored stretched PVA-films have been undertaken.

  19. Synthesis and XRD, FT-IR vibrational, UV-vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis

    Science.gov (United States)

    Ahmad, Muhammad Saeed; Khalid, Muhammad; Shaheen, Muhammad Ashraf; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo; Shad, Hazoor Ahmad

    2018-04-01

    Heterocyclic compounds have potential applications in many fields of life. We synthesized novel tetra substituted imidazoles by four-component condensation of benzil, substituted aldehydes, substituted anilines and ammonium acetate as a source of ammonia and acetic acid as the solvent. Their chemical structures were resolved through X-ray crystallographic and spectroscopic (Fourier transform IR and UV-vis) techniques. In addition to experimental analysis, density functional theory (DFT) calculations at the B3LYP/6-311 + G(d,p) level were performed on 4-bromo-2-(1-(4-methoxyphenyl)-4,5-diphenyl-1H-imidazole-2-yl)phenol (1), 4-bromo-2-(1-(1-naphthalen-yl)-4,5-diphenyl-1H-imidazole-2-yl)phenol (2), and 2-(1-(2-chlorophenyl)-4,5-diphenyl-1-H-imidazole-2-yl)-6-methoxyphenol (3) to obtain the optimized geometry and spectroscopic (Fourier transform IR and UV-vis) and non-linear optical properties. Frontier molecular orbital analysis was performed at the Hartee-Fock/6-311+g(d,p) and DFT/B3LYP/6-311+G(d,p) levels of theory. Natural bond orbital (NBO) and UV-vis spectral analyses were performed at the M06-2X/6-31+G(d,p) and time-dependent DFT/B3LYP/6-311+G(d,p) levels, respectively. Overall, the DFT findings show good agreement with the experimental data. The hyper conjugative interaction network, which is responsible for the stability of compounds 1, 2 and 3 was explored by the NBO approach. The global reactivity parameters were explored with use of the energy of the frontier molecular orbitals. DFT calculations predict the first-order hyperpolarizabilities of compounds 1, 2 and 3 are 294.89 × 10-30, 219.45 × 10-30 and 146.77 × 10-30 esu, respectively. A two-state model was used to describe the non-linear optical properties of the compounds investigated.

  20. Effect of the nickel precursor on the impregnation and drying of γ-Al2O3 catalyst bodies: a UV-vis and IR micro-spectroscopic study

    NARCIS (Netherlands)

    Espinosa Alonso, L.; de Jong, K.P.; Weckhuysen, B.M.

    2008-01-01

    The elemental preparation steps of impregnation and drying of Ni/g-Al2O3 catalyst bodies have been studied by combining UV-vis and IR microspectroscopy. The influence of the number of chelating ligands in [Ni(en)x(H2O)6-2x]2+ precursor complexes (with en ) ethylenediamine and x ) 0-3) has been

  1. Luminescence of Er3+ doped double lead halide crystals under X-ray, UV, VIS and IR excitation

    Science.gov (United States)

    Serazetdinov, A. R.; Smirnov, A. A.; Pustovarov, V. A.; Isaenko, L. I.

    2017-09-01

    Er3+ doped double lead halide crystals incorporate a number of properties making them interesting for practical use in light conducting materials. X-ray excited luminescence (XRL) spectra, photoluminescence (PL) spectra in region of 1.5-3.5 eV, photoluminescence excitation (PLE) spectra (2.75-5 eV) and anti-stokes luminescence (ASL) spectra were measured at room temperature in KPb2Cl5 (KPC) and RbPb2Br5 (RPB) matrices doped with Er3+ (1%) ions and in KPC doped with Er3++ Yb3+ ions(1:3 ratio concentration). Intraconfigurational f→f transitions are observed in Er3+ ions in most of the cases. The concrete spectrum form is strongly dependent on the excitation energy. Under 980 nm excitation upper Er3+ levels are excited, showing upconversional processes. In case of 313 nm (UV) and 365 nm (VIS) excitation self trapped exciton luminescence was detected in RPB crystal. Additional Yb3+ doping ions strongly increase quantum yield under 980 nm excitation and this doping cause insignificant influence on quantum yield under VIS or UV excitation.

  2. Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV-Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

    Science.gov (United States)

    Abraham, Christina Susan; Prasana, Johanan Christian; Muthu, S.; Rizwana B, Fathima; Raja, M.

    2018-05-01

    The research exploration will comprise of investigating the molecular structure, vibrational assignments, bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule. The research is conducted at two levels: First level employs the spectroscopic techniques - FT-IR, FT-Raman and UV-Vis characterizing techniques; at second level the data attained experimentally is analyzed through theoretical methods using and Density Function Theories which involves the basic principle of solving the Schrodinger equation for many body systems. A comparison is drawn between the two levels and discussed. The probability of the title molecule being bio-active theoretically proved by the electrophilicity index leads to further property analyzes of the molecule. The target molecule is found to fit well with Centromere associated protein inhibitor using molecular docking techniques. Higher basis set 6-311++G(d,p) is used to attain results more concurrent to the experimental data. The results of the organic amine 2, 4 Dibromoaniline is analyzed and discussed.

  3. Investigation on LPCVD SiON films by means of Rutherford backscattering, FT-IR and UV-VIS Spectroscopy

    International Nuclear Information System (INIS)

    Dudu, D.; Ivanov, E.; Bercu, B.N.; Bercu, M.; Modreanu, M.

    2003-01-01

    The SiON layers deposited by LPCVD (Low Vapour Chemical Deposition ) on Si (111) substrate has been investigated by complementary techniques as Rutherford backscattering and optical spectroscopy. We have determined the evolution of chemical content in respect with oxygen relative to nitrogen. The change in oxygen content versus time was produced by exposing the sample in wet oxygen at 1000 deg. C for different periods. The change in oxygen amount was determined by monitoring the Si-O-Si integral intensity of the absorption band at 1071cm -1 . Also the behavior of the refractive index versus time in an oxidative atmosphere gave a complementary information about the oxygen content. Alpha scattering spectra obtained by means of cyclotron facilities was used as another technique for oxygen to nitrogen ratio determination. Both visible spectra and RBS data were fitted by using the corresponding simulating approaches based on light propagation in non-homogeneous media and respectively on multiple scattering theory. The time evolution of O content indicated a diffused controlled process through the gas/solid interface. (authors)

  4. Design of geometry, synthesis, spectroscopic (FT-IR, UV/Vis, excited state, polarization) and anisotropy (thermal conductivity and electrical) properties of new synthesized derivatives of (E,E)-azomethines in colored stretched poly (vinyl alcohol) matrix

    Science.gov (United States)

    Shahab, Siyamak; Sheikhi, Masoome; Filippovich, Liudmila; Dikusar, Evgenij; Yahyaei, Hooriye; Kumar, Rakesh; Khaleghian, Mehrnoosh

    2018-04-01

    In the present work, the molecular structures of two new azomethine dyes: have been predicted and investigated using Density Functional Theory (DFT) in dimethylformamide (DMF). The geometries of the azomethine dyes were optimized by B3LYP/6-31+G* level of theory. The electronic spectra of these azomethine dyes in a DMF solvent was carried out by using TD-B3LYP/6-31+G* method. After quantum-chemical calculations two new azomethine dyes for optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. The computed absorption spectral data of the azomethine dyes are in good agreement with the experimental data, thus allowing an assignment of the UV/Vis spectra. On the basis of polyvinyl alcohol (PVA) and the new synthesized azomethine dyes polarizing films for visible region of spectrum were developed. The main optical parameters of the polarizing PVA-films (Transmittance, Polarization Efficiency and Dichroic Ratio) have been measured and discussed. Anisotropy of thermal and electrical conductivity of the PVA-films have been studied and explained.

  5. Syntheses, spectroscopic properties and molecular structure of silver phytate complexes - IR, UV-VIS studies and DFT calculations

    Science.gov (United States)

    Zając, A.; Dymińska, L.; Lorenc, J.; Ptak, M.; Hanuza, J.

    2018-03-01

    Silver phytate IP6, IP6Ag, IP6Ag2 and IP6Ag3 complexes in the solid state have been synthesized changing the phosphate to metal mole ratio. The obtained products have been characterized by means of chemical and spectroscopic studies. Attenuated total reflection Fourier transform infrared technique and Raman microscope were used in the measurements. These results were discussed in terms of DFT (Density Functional Theory) quantum chemical calculations using the B3LYP/6-31G(d,p) approach. The molecular structures of these compounds have been proposed on the basis of group theory and geometry optimization taking into account the shape and the number of the observed bands corresponding to the stretching and bending vibrations of the phosphate group and metal-oxygen polyhedron. The role of inter- and intra-hydrogen bonds in stabilization of the structure has been discussed. It was found that three types of hydrogen bonds appear in the studied compounds: terminal, and those engaged in the inter- and intra-molecular interactions. The Fermi resonance as a result of the strong intra-molecular Osbnd H⋯O hydrogen bonds was discovered. Electron absorption spectra have been measured to characterize the electron properties of the studied complexes and their local symmetry.

  6. SWUIS-A: A Versatile, Low-Cost UV/VIS/IR Imaging System for Airborne Astronomy and Aeronomy Research

    Science.gov (United States)

    Durda, Daniel D.; Stern, S. Alan; Tomlinson, William; Slater, David C.; Vilas, Faith

    2001-01-01

    We have developed and successfully flight-tested on 14 different airborne missions the hardware and techniques for routinely conducting valuable astronomical and aeronomical observations from high-performance, two-seater military-type aircraft. The SWUIS-A (Southwest Universal Imaging System - Airborne) system consists of an image-intensified CCD camera with broad band response from the near-UV to the near IR, high-quality foreoptics, a miniaturized video recorder, an aircraft-to-camera power and telemetry interface with associated camera controls, and associated cables, filters, and other minor equipment. SWUIS-A's suite of high-quality foreoptics gives it selectable, variable focal length/variable field-of-view capabilities. The SWUIS-A camera frames at 60 Hz video rates, which is a key requirement for both jitter compensation and high time resolution (useful for occultation, lightning, and auroral studies). Broadband SWUIS-A image coadds can exceed a limiting magnitude of V = 10.5 in <1 sec with dark sky conditions. A valuable attribute of SWUIS-A airborne observations is the fact that the astronomer flies with the instrument, thereby providing Space Shuttle-like "payload specialist" capability to "close-the-loop" in real-time on the research done on each research mission. Key advantages of the small, high-performance aircraft on which we can fly SWUIS-A include significant cost savings over larger, more conventional airborne platforms, worldwide basing obviating the need for expensive, campaign-style movement of specialized large aircraft and their logistics support teams, and ultimately faster reaction times to transient events. Compared to ground-based instruments, airborne research platforms offer superior atmospheric transmission, the mobility to reach remote and often-times otherwise unreachable locations over the Earth, and virtually-guaranteed good weather for observing the sky. Compared to space-based instruments, airborne platforms typically offer

  7. The effect of radiation-thermal treatment on the physicochemical properties of the Ni-Mo/Al2O3 hydrotreatment catalyst. II. UV-Vis diffuse reflectance spectra of surface compounds after irradiation

    International Nuclear Information System (INIS)

    Solovetskii, Yu.I.; Miroshinichenko, I.I.; Lunin, V.V.

    1993-01-01

    Radiation-thermal damage of the surface and the active metal phases of hydrodesulfurization Ni-Mo/Al 2 O 3 catalysts by a fast electron beam of up to 2.0 MeV energy was studied. UV-Vis diffuse reflectance spectra of the industrial and model coked systems after radiation-thermal treatment were measured. 14 refs., 2 figs

  8. Thiol-thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV-vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule.

    Science.gov (United States)

    Gökce, Halil; Öztürk, Nuri; Ceylan, Ümit; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

    2016-06-15

    In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV-vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione-thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data. Copyright © 2016 Elsevier B.V. All rights reserved.

  9. Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.

    Science.gov (United States)

    Fransson, Thomas; Saue, Trond; Norman, Patrick

    2016-05-10

    The influences of group 12 (Zn, Cd, Hg) metal-substitution on the valence spectra and phosphorescence parameters of porphyrins (P) have been investigated in a relativistic setting. In order to obtain valence spectra, this study reports the first application of the damped linear response function, or complex polarization propagator, in the four-component density functional theory framework [as formulated in Villaume et al. J. Chem. Phys. 2010 , 133 , 064105 ]. It is shown that the steep increase in the density of states as due to the inclusion of spin-orbit coupling yields only minor changes in overall computational costs involved with the solution of the set of linear response equations. Comparing single-frequency to multifrequency spectral calculations, it is noted that the number of iterations in the iterative linear equation solver per frequency grid-point decreases monotonously from 30 to 0.74 as the number of frequency points goes from one to 19. The main heavy-atom effect on the UV/vis-absorption spectra is indirect and attributed to the change of point group symmetry due to metal-substitution, and it is noted that substitutions using heavier atoms yield small red-shifts of the intense Soret-band. Concerning phosphorescence parameters, the adoption of a four-component relativistic setting enables the calculation of such properties at a linear order of response theory, and any higher-order response functions do not need to be considered-a real, conventional, form of linear response theory has been used for the calculation of these parameters. For the substituted porphyrins, electronic coupling between the lowest triplet states is strong and results in theoretical estimates of lifetimes that are sensitive to the wave function and electron density parametrization. With this in mind, we report our best estimates of the phosphorescence lifetimes to be 460, 13.8, 11.2, and 0.00155 s for H2P, ZnP, CdP, and HgP, respectively, with the corresponding transition

  10. An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV-Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure

    Science.gov (United States)

    Uludağ, Nesimi; Serdaroğlu, Goncagül

    2018-03-01

    This study examines the synthesis of azocino[4,3-b]indole structure, which constitutes the tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure of the strychnosalkaloid family. It has been synthesized by Fischer indolization of 2 and through the cylization of 4 by 2,3-dichlor-5-6-dicyanobenzoquinone (DDQ). 1H and 1C NMR chemical shifts have been predicted with GIAO approach and the calculated chemical shifts show very good agreement with observed shifts. FT-IR spectroscopy is important for the analysis of functional groups of synthesized compounds and we also supported FT-IR vibrational analysis with computational IR analysis. The vibrational spectral analysis was performed at B3LYP level of the theory in both the gas and the water phases and it was compared with the observed IR values for the important functional groups. The DFT calculations have been conducted to determine the most stable structure of the 1,2,3,4,5,6,7-Hexahydro-1,5-methanoazocino [4,3-b] indole (5). The Frontier Molecular Orbital Analysis, quantum chemical parameters, physicochemical properties have been predicted by using the same theory of level in both gas phase and the water phase, at 631 + g** and 6311++g** basis sets. TD- DFT calculations have been performed to predict the UV- Vis spectral analysis for this synthesized molecule. The Natural Bond Orbital (NBO) analysis have been performed at B3LYP level of theory to elucidate the intra-molecular interactions such as electron delocalization and conjugative interactions. NLO calculations were conducted to obtain the electric dipole moment and polarizability of the title compound.

  11. Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde.

    Science.gov (United States)

    Abbas, Ashgar; Gökce, Halil; Bahçeli, Semiha

    2016-01-05

    In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, (1)H and (13)C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. X-ray structure determination, Hirshfeld surface analysis, spectroscopic (FT-IR, NMR, UV-Vis, fluorescence), non-linear optical properties, Fukui function and chemical activity of 4‧-(2,4-dimethoxyphenyl)-2,2‧:6‧,2″-terpyridine

    Science.gov (United States)

    Demircioğlu, Zeynep; Yeşil, Ahmet Emin; Altun, Mehmet; Bal-Demirci, Tülay; Özdemir, Namık

    2018-06-01

    The compound 4‧-(2,4-dimethoxyphenyl)-2,2‧:6‧,2″-terpyridine (Mtpyr) was synthesized and investigated using X-ray single crystal structure determination, combined with Hirshfeld topology analysis of the molecular packing. In addition, Mtpyr was characterized by experimental and theoretical FT-IR, UV-Vis, 1H NMR, 13C NMR and fluorescence emission spectra. The optimized molecular geometry (bond length, bond angle, torsion angle), the complete vibrational frequency and all other theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311++G(d,p) basis set. From the recorded UV-Vis spectrum, the electronic properties such as excitation energies, wavelength and oscillator strength are evaluated by TD-DFT in chloroform solution. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge-independent atomic orbital (GIAO) method and compared with experimental results. The calculated HOMO-LUMO band gap energies confirmed that charge transfer and chemical stability within the molecule. The hyperconjugative interaction energy E(2) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. Besides Mulliken and natural population charges (NPA), non-linear optic properties (NLO), Fukui Function analysis, molecular electrostatic potential (MEP) were also computed which helps to identifying the electrophilic/nucleophilic nature.

  13. UV-vis, IR and 1H NMR spectroscopic studies of some mono- and bis-azo-compounds based on 2,7-dihydroxynaphthalene and aniline derivatives

    Science.gov (United States)

    Issa, Raafat M.; Fayed, Tarek A.; Awad, Mohammed K.; El-Kony, Sanaa M.

    2005-12-01

    The absorption spectra of mono- and bis-azo-derivatives obtained by coupling the diazonium salts of aromatic amines and 2,7-dihydroxynaphthalene have been studied in six organic solvents. The different absorption bands have been assigned and the effect of solvents on the charge transfer band is also discussed. The diagnostic IR spectral bands and 1H NMR signals are assigned and discussed in relation to molecular structure. Also, semi-empirical molecular orbital calculations using the atom superposition and electron delocalization molecular orbital (ASED-MO) theory have been performed to investigate the molecular and electronic structures of these compounds. According to these calculations, an intramolecular hydrogen bonding is essential for stabilization of such molecules.

  14. In situ UV-vis spectroelectrochemistry of poly(o-phenylenediamine-co-m-toluidine)

    International Nuclear Information System (INIS)

    Bilal, Salma; Holze, Rudolf

    2007-01-01

    Results of in situ UV-vis spectroelectrochemical studies of the electropolymerization of o-phenylenediamine (OPD), m-toluidine (MT) and the copolymerization of OPD with MT are reported. Electropolymerization was performed in aqueous acidic medium at a constant potential of E SCE = 1.0 V at an indium doped tin oxide (ITO) coated glass electrode. The course of homopolymerization was followed for MT and OPD solutions with various monomer concentrations. The spectral characteristics of the mixed solutions were studied at a constant concentration of MT and various concentrations of OPD in the comonomer feed. An absorption band at λ = 497 nm was assigned to the head-to-tail mixed dimer/oligomer resulting from the cross reaction between OPD and MT cation radicals. UV-vis spectra recorded during copolymerization show dependence of the growth of the band at λ = 497 nm on OPD concentration in the feed. At lower OPD feed concentration it appears as the major band in the corresponding spectra. The UV-vis spectra recorded for the copolymer films suggest the incorporation of both monomer units in the copolymer. The FT-IR spectra of the copolymers show the presence of phenazine type structures in the copolymer backbone

  15. ESIPT and photodissociation of 3-hydroxychromone in solution: photoinduced processes studied by static and time-resolved UV/Vis, fluorescence, and IR spectroscopy.

    Science.gov (United States)

    Chevalier, Katharina; Grün, Anneken; Stamm, Anke; Schmitt, Yvonne; Gerhards, Markus; Diller, Rolf

    2013-11-07

    The spectral properties of fluorescence sensors such as 3-hydroxychromone (3-HC) and its derivatives are sensitive to interaction with the surrounding medium as well as to substitution. 3-HC is a prototype system for other derivatives because it is the basic unit of all flavonoides undergoing ESIPT and is not perturbed by a substituent. In this study, the elementary processes and intermediate states in the photocycle of 3-HC as well as its anion were identified and characterized by the use of static and femtosecond time-resolved spectroscopy in different solvents (methylcyclohexane, acetonitrile, ethanol, and water at different pH). Electronic absorption and fluorescence spectra and lifetimes of the intermediate states were obtained for the normal, tautomer and anionic excited state, while mid-IR vibrational spectra yielded structural information on ground and excited states of 3-HC. A high sensitivity on hydrogen-bonding perturbations was observed, leading to photoinduced anion formation in water, while in organic solvents, different processes are suggested, including slow picosecond ESIPT and contribution of the trans-structure excited state or a different stable solvation state with different direction of OH. The formation of the latter could be favored by the lack of a substituent increasing contact points for specific solute-solvent interactions at the hydroxyl group compared to substituted derivatives. The effect of substituents has to be considered for the design of future fluorescence sensors based on 3-HC.

  16. Outlier detection in UV/Vis spectrophotometric data

    NARCIS (Netherlands)

    Lepot, M.J.; Aubin, Jean Baptiste; Clemens, F.H.L.R.; Mašić, Alma

    2017-01-01

    UV/Vis spectrophotometers have been used to monitor water quality since the early 2000s. Calibration of these devices requires sampling campaigns to elaborate relations between recorded spectra and measured concentrations. In order to build robust calibration data sets, several spectra must be

  17. Synthesis, single crystal X-ray, spectroscopic (FT-IR, UV-vis, fluorescence, 1H &13C NMR), computational (DFT/B3LYP) studies of some imidazole based picrates

    Science.gov (United States)

    Arockia doss, M.; Rajarajan, G.; Thanikachalam, V.; Selvanayagam, S.; Sridhar, B.

    2018-04-01

    2,4,5-triphenyl-1H-imidazol-3-ium picrate (1), 2-(4-fluorophenyl)-4,5-diphenyl-1H-imidazol-3-ium picrate (2), 2-(4-methylphenyl)-4,5-diphenyl-1H-imidazol-3-ium picrate (3) were synthesised. These compounds 1-3 were characterized by elemental, FT-IR, 1H NMR and 13C NMR analyses. The structure of compound 3 was further confirmed by single crystal X-ray diffraction. The studies reveal that the molecule is associated with weak Nsbnd H⋯O and Csbnd H⋯N and van der Waals interactions which are responsible for the formation and strengthening of supramolecular assembly. The nature of the interactions and their importance are explored using the Hirshfeld surface method. The physicochemical properties of the compounds 1-3 were evaluated by UV-vis spectroscopy, fluorescence spectroscopy, and thermogravimetric analysis. According to thermal data the salts possess excellent thermal stabilities with decomposition temperatures ranging from 220 to 280 °C. Second-harmonic generation (SHG) results exposed that the picrates 1-3 were about 1.13-1.50 times greater than potassium dihydrogen phosphate (KDP). Here we also used Density functional theory (DFT) calculations in order to investigate the opto-electronic properties. The obtained theoretical results validate with available experimental data.

  18. The rearrangements of naphthylnitrenes: UV/Vis and IR spectra of azirines, cyclic ketenimines, and cyclic nitrile ylides.

    Science.gov (United States)

    Maltsev, Alexander; Bally, Thomas; Tsao, Meng-Lin; Platz, Matthew S; Kuhn, Arvid; Vosswinkel, Michael; Wentrup, Curt

    2004-01-14

    Ar matrix photolysis of 1- and 2-naphthyl azides 3 and 4 at 313 nm initially affords the singlet naphthyl nitrenes, (1)()1 and (1)()2. Relaxation to the corresponding lower energy, persistent triplet nitrenes (3)()1 and (3)()2 competes with cyclization to the azirines 15 and 18, which can also be formed photochemically from the triplet nitrenes. On prolonged irradiation, the azirines can be converted to the seven-membered cyclic ketenimines 10 and 13, respectively, as described earlier by Dunkin and Thomson. However, instead of the o-quinoid ketenimines 16 and 19, which are the expected primary ring-opening products of azirines 15 and 18, respectively, we observed their novel bond-shift isomers 17 and 20, which may be formally regarded as cyclic nitrile ylides. The existence of such ylidic heterocumulenes has been predicted previously, but this work provides the first experimental observation of such species. The factors which are responsible for the special stability of the ylidic species 17 and 20 are discussed.

  19. Recent Advances in IR and UV/VIS Spectroscopic Characterization of the C76 and C84 Isomers of D2 Symmetry

    Directory of Open Access Journals (Sweden)

    Tamara Jovanović

    2014-01-01

    Full Text Available The stable isomers of the higher fullerenes C76 and C84 with D2 symmetry as well as the basic fullerenes C60 and C70 were isolated from carbon soot and characterized by the new and advanced methods, techniques, and processes. The validity of several semiempirical, ab initio, and DFT theoretical calculations in predicting the general pattern of IR absorption and the vibrational frequencies, as well as the molecular electronic structure of the C76 and C84 isomers of D2 symmetry, is confirmed, based on recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for these molecules over the relevant spectral range for the identification of fullerenes. These results indicate that there are no errors in the calculations in the significant spectral regions, the assumptions that were based on previous comparisons with partial experimental results. Isolated fullerenes are important for their applications in electronic and optical devices, solar cells, optical limiting, sensors, polymers, nanophotonic materials, diagnostic and therapeutic agents, health and environment protection, and so forth.

  20. Applications of derivative UV/VIS spectroscopy in water analysis

    International Nuclear Information System (INIS)

    Hellmann, H.

    1994-01-01

    Derivative UV/VIS spectra offer new possibilities in determination and identification of trace substances in waters, suspended matter, and in sediments. Aromatics and their derivatives, such as alkyl-benzene-sulfonates, esters of phthalic acid, alkyl-phenol-oxethylates etc., but also non-aromatic substances with a π-bond can be identified. Compounds showing no absorption in the UV/VIS range can be detected by adding a suitable corectant, e.g. cationic detergents by means of disulfin-blue of BiJ 4 - . Normally, a clean-up is necessary. The recommended procedure is two- or multi-stage chromatography on adsorbing layers of silica gel or aluminium oxide. Thus, numerous substances can be identified and quantified at levels as low as 5 microgram. In some cases, it will be useful to supplement the method by fluorescent spectra of higher orders. (orig.) [de

  1. Study of interaction between ionic liquids and orange G in aqueous solution with UV-vis spectroscopy and conductivity meter.

    Science.gov (United States)

    Zha, Jin-Ping; Zhu, Meng-Ting; Qin, Li; Wang, Xin-Hong

    2018-05-05

    The interactions between Orange G (OG) with three kinds of ionic liquid surfactants (C 10 mimBF 4 , C 12 mimBF 4 , C 16 mimBF 4 ) and CTAB were studied with UV-Vis spectra and conductivity measurements. The systematic changes in UV-Vis spectra with an increase of carbon-chain length may be observed in presence of OG. They correspond to CMC of every system, respectively, and the CMCs of four systems have exhibit the decrease of CMCs compared to pure surfactant. The binding constants are calculated from the results of conductivity measurements in the order of C 16 mimBF 4 >CTAB>C 12 mimBF 4 >C 10 mimBF 4 . Furthermore, system behaviors presented significant association of complex formation and micelles formation, i.e. the change in UV-Vis spectra before and after the formation of micelles in mixed systems. In addition, Fourier-transform infrared (FT-IR) spectroscopy and 1 H NMR analysis further confirmed that the complexes are formed by hydrogen bond and van der Waal force. These findings could provide scientific guidance for extraction and separation of dyes. Copyright © 2018 Elsevier B.V. All rights reserved.

  2. Study of interaction between ionic liquids and orange G in aqueous solution with UV-vis spectroscopy and conductivity meter

    Science.gov (United States)

    Zha, Jin-Ping; Zhu, Meng-Ting; Qin, Li; Wang, Xin-Hong

    2018-05-01

    The interactions between Orange G (OG) with three kinds of ionic liquid surfactants (C10mimBF4, C12mimBF4, C16mimBF4) and CTAB were studied with UV-Vis spectra and conductivity measurements. The systematic changes in UV-Vis spectra with an increase of carbon-chain length may be observed in presence of OG. They correspond to CMC of every system, respectively, and the CMCs of four systems have exhibit the decrease of CMCs compared to pure surfactant. The binding constants are calculated from the results of conductivity measurements in the order of C16mimBF4 > CTAB > C12mimBF4 > C10mimBF4. Furthermore, system behaviors presented significant association of complex formation and micelles formation, i.e. the change in UV-Vis spectra before and after the formation of micelles in mixed systems. In addition, Fourier-transform infrared (FT-IR) spectroscopy and 1H NMR analysis further confirmed that the complexes are formed by hydrogen bond and van der Waal force. These findings could provide scientific guidance for extraction and separation of dyes.

  3. Synthesis, structural, spectroscopic, anti-cancer and molecular docking studies on novel 2-[(Anthracene-9-ylmethylene)amino]-2-methylpropane-1,3-diol using XRD, FTIR, NMR, UV-Vis spectra and DFT

    Science.gov (United States)

    Pavitha, P.; Prashanth, J.; Ramu, G.; Ramesh, G.; Mamatha, K.; Venkatram Reddy, Byru

    2017-11-01

    The novel titled compound 2-[(Anthracene-9-ylmethylene)amino]-2-methylpropane-1,3-diol (AMD) has been synthesized by slow evaporation technique from mixed solvent system of methanol with anthracene-9-carbaldehyde and 2-amino-2-methylpropane-1,3-diol. The synthesized molecule AMD was characterized experimentally by single crystal XRD, FTIR, NMR and UV-Vis spectra and density functional theory (DFT) computations. The structure of the crystal has been determined as orthorhombic system with space group P 21 21 21 and the cell parameters are obtained using XRD data. The optimized ground state geometry of the molecule is determined by evaluating torsional potentials as a function of angle of free rotation around Csbnd C bonds of functional groups by DFT method employing B3LYP functional with 6-311++G(d,p) basis set. All the fundamental vibrations of the molecule are assigned unambiguously using potential energy distribution (PED) obtained in the DFT computations. The rms error between the observed and scaled frequencies is 6.20 cm-1. The values of dipole moment, polarizability and hyperpolarizability are evaluated to study the NLO behavior of the molecule. The HOMO-LUMO energies and thermodynamic parameters are also determined. The molecular electrostatic surface potential (MESP) is mapped to obtain the charge density distribution. The 1H and 13C NMR chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. UV-visible spectrum of the compound is also recorded in the region 200-800 nm to know the type of electronic transitions involved. The anti-cancer activity of AMD is determined against human breast cancer cell line MCF-7 and human prostate cancer cell line PC-3 and correlated the results with study of molecular docking against pharmacological protein IDO-1 receptor.

  4. Effects of Space Weathering on Reflectance Spectra of Ureilites: A Proof-of-Concept Study

    Science.gov (United States)

    Goodrich, C. A.; Gillis-Davis, J.; Cloutis, E.; Applin, D.; Hibbits, C.; Klima, R.; Christoffersen, R.; Fries, M.; Decker, S.

    2017-07-01

    Space weathering and spectral studies of three ureilitic samples show that space weathering causes significant changes in UV-VIS-IR spectra and Raman spectra. Changes due to amorphization of carbon could disguise ureilitic asteroids as CC-like.

  5. The Classification of Ground Roasted Decaffeinated Coffee Using UV-VIS Spectroscopy and SIMCA Method

    Science.gov (United States)

    Yulia, M.; Asnaning, A. R.; Suhandy, D.

    2018-05-01

    In this work, an investigation on the classification between decaffeinated and non- decaffeinated coffee samples using UV-VIS spectroscopy and SIMCA method was investigated. Total 200 samples of ground roasted coffee were used (100 samples for decaffeinated coffee and 100 samples for non-decaffeinated coffee). After extraction and dilution, the spectra of coffee samples solution were acquired using a UV-VIS spectrometer (Genesys™ 10S UV-VIS, Thermo Scientific, USA) in the range of 190-1100 nm. The multivariate analyses of the spectra were performed using principal component analysis (PCA) and soft independent modeling of class analogy (SIMCA). The SIMCA model showed that the classification between decaffeinated and non-decaffeinated coffee samples was detected with 100% sensitivity and specificity.

  6. New insight in the template decomposition process of large zeolite ZSM-5 crystals: an in situ UV-Vis/fluorescence micro-spectroscopy study

    NARCIS (Netherlands)

    Karwacki, L.|info:eu-repo/dai/nl/304824283; Weckhuysen, B.M.|info:eu-repo/dai/nl/285484397

    2011-01-01

    A combination of in situ UV-Vis and confocal fluorescence micro-spectroscopy was used to study the template decomposition process in large zeolite ZSM-5 crystals. Correlation of polarized light dependent UV-Vis absorption spectra with confocal fluorescence emission spectra in the 400–750 nm region

  7. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

    NARCIS (Netherlands)

    Ruger, R.; Niehaus, T.; van Lenthe, E.; Heine, T.; Visscher, L.

    2016-01-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nu- clear wavefunction.

  8. Application of in operando UV/Vis spectroscopy in lithium-sulfur batteries.

    Science.gov (United States)

    Patel, Manu U M; Dominko, Robert

    2014-08-01

    Application of UV/Vis spectroscopy for the qualitative and quantitative determination of differences in the mechanism of lithium-sulfur battery behavior is presented. With the help of catholytes prepared from chemically synthesized stoichiometric mixtures of lithium and sulfur, calibration curves for two different types of electrolyte can be constructed. First-order derivatives of UV/Vis spectra show five typical derivative peak positions in both electrolytes. In operando measurements show a smooth change in the UV/Vis spectra in the wavelength region between λ=650 and 400 nm. Derivatives are in agreement with derivative peak positions observed with catholytes. Recalculation of normalized reflections of UV/Vis spectra obtained in operando mode enable the formation of polysulfides and their concentrations to be followed. In such a way, it is possible to distinguish differences in the mechanism of polysulfide shuttling between two electrolytes and to correlate differences in capacity fading. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Ultrafast Infrared and UV-vis Studies of the Photochemistry of Methoxycarbonylphenyl Azides in Solution

    OpenAIRE

    Xue, Jiadan; Luk, Hoi Ling; Eswaran, S. V.; Hadad, Christopher M.; Platz, Matthew S.

    2012-01-01

    The photochemistry of 4-methoxycarbonylphenyl azide (2a), 2-methoxycarbonylphenyl azide (3a) and 2-methoxy-6-methoxycarbonylphenyl azide (4a) were studied by ultrafast time-resolved infrared (IR) and UV-vis spectroscopies in solution. Singlet nitrenes and ketenimines were observed and characterized for all three azides. Isoxazole species 3g and 4g are generated after photolysis of 3a and 4a, respectively, in acetonitrile. Triplet nitrene 4e formation correlated with the decay of singlet nitre...

  10. Bonding Properties of a Novel Inorganometallic Complex, Ru(SnPh(3))(2)(CO)(2)(iPr-DAB) (iPr-DAB = N,N'-Diisopropyl-1,4-diaza-1,3-butadiene), and its Stable Radical-Anion, Studied by UV-Vis, IR, and EPR Spectroscopy, (Spectro-) Electrochemistry, and Density Functional Calculations.

    Science.gov (United States)

    Aarnts, Maxim P.; Wilms, Maikel P.; Peelen, Karin; Fraanje, Jan; Goubitz, Kees; Hartl, Frantisek; Stufkens, Derk J.; Baerends, Evert Jan; Vlcek, Antonín

    1996-09-11

    Ru(SnPh(3))(2)(CO)(2)(iPr-DAB) was synthesized and characterized by UV-vis, IR, (1)H NMR, (13)C NMR, (119)Sn NMR, and mass (FAB(+)) spectroscopies and by single-crystal X-ray diffraction, which proved the presence of a nearly linear Sn-Ru-Sn unit. Crystals of Ru(SnPh(3))(2)(CO)(2)(iPr-DAB).3.5C(6)H(6) form in the triclinic space group P&onemacr; in a unit cell of dimensions a = 11.662(6) Å, b = 13.902(3) Å, c = 19.643(2) Å, alpha = 71.24(2) degrees, beta = 86.91(4) degrees, gamma = 77.89(3) degrees, and V = 2946(3) Å(3). One-electron reduction of Ru(SnPh(3))(2)(CO)(2)(iPr-DAB) produces the stable radical-anion [Ru(SnPh(3))(2)(CO)(2)(iPr-DAB)](*-) that was characterized by IR, and UV-vis spectroelectrochemistry. Its EPR spectrum shows a signal at g = 1.9960 with well resolved Sn, Ru, and iPr-DAB (H, N) hyperfine couplings. DFT-MO calculations on the model compound Ru(SnH(3))(2)(CO)(2)(H-DAB) reveal that the HOMO is mainly of sigma(Sn-Ru-Sn) character mixed strongly with the lowest pi orbital of the H-DAB ligand. The LUMO (SOMO in the reduced complex) should be viewed as predominantly pi(H-DAB) with an admixture of the sigma(Sn-Ru-Sn) orbital. Accordingly, the lowest-energy absorption band of the neutral species will mainly belong to the sigma(Sn-Ru-Sn)-->pi(iPr-DAB) charge transfer transition. The intrinsic strength of the Ru-Sn bond and the delocalized character of the three-center four-electron Sn-Ru-Sn sigma-bond account for the inherent stability of the radical anion.

  11. Prophyrin identification by 3rd derivative UV/VIS spectroscopy

    International Nuclear Information System (INIS)

    Freeman, D.H.; Saint Martin, D.C.; Boreham, C.J.

    1992-01-01

    This patent describes the Soret band wavelength of nickel and vanadyl porphyrins λ Soret, which identifies etic DPEP/di-DPEP, propano and butano structure types. The approach is based upon routine diode array uv/vis spectra taken to their 3rd derivative. an interpolated zero crossing gives λ max within 0.1 nm. Accordingly, reference spectral properties of 27 well characterized metalloporphyrins were determined. When λSoret, λα and λβ and molecular mass data were combined, each of the DPEP and di-DPEP nickel complexes were distinct. In addition, λSoret was able to classify nickel etioporphyrins according to the number of beta hydrogens. To illustrate the many possible applications, two substances were isolated by HPLC from a Messel Shale extract based on known HPLC C18 retentions. Comparison of wavelength and mass between isolated and reference counterparts showed precise agreement. Thus uv/vic spectroscopy helps to classify porphyrin structure, and to facilitate identification by matching to reference data

  12. Determination of the electronic structure and UV-Vis absorption properties of (Na2-xCux)Ta4O11 from first-principle calculations

    KAUST Repository

    Harb, Moussab; Masih, Dilshad; Ould-Chikh, Samy; Sautet, Philippe; Basset, Jean-Marie; Takanabe, Kazuhiro

    2013-01-01

    the optical transitions in these materials using the screened coulomb hybrid (HSE06) exchange-correlation formalism. The calculated density of states showed excellent agreement with UV-vis diffuse reflectance spectra predicting a significant red

  13. Combined In Situ Illumination-NMR-UV/Vis Spectroscopy: A New Mechanistic Tool in Photochemistry.

    Science.gov (United States)

    Seegerer, Andreas; Nitschke, Philipp; Gschwind, Ruth M

    2018-06-18

    Synthetic applications in photochemistry are booming. Despite great progress in the development of new reactions, mechanistic investigations are still challenging. Therefore, we present a fully automated in situ combination of NMR spectroscopy, UV/Vis spectroscopy, and illumination to allow simultaneous and time-resolved detection of paramagnetic and diamagnetic species. This optical fiber-based setup enables the first acquisition of combined UV/Vis and NMR spectra in photocatalysis, as demonstrated on a conPET process. Furthermore, the broad applicability of combined UVNMR spectroscopy for light-induced processes is demonstrated on a structural and quantitative analysis of a photoswitch, including rate modulation and stabilization of transient species by temperature variation. Owing to the flexibility regarding the NMR hardware, temperature, and light sources, we expect wide-ranging applications of this setup in various research fields. © 2018 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  14. Coating of gold nanoparticles for medical application: UV-VIS

    Science.gov (United States)

    Martínez Espinosa, Juan Carlos; Ramírez, Nayem Amtanus Chequer; Funes Oliva, Luis Enrique; Córdova Fraga, Teodoro; Bernal Alvarado, Jesús; Reyes Pablo, Aldelmo; Núñez, Anita Rosa Elvira

    2014-11-01

    The use of nanostructured materials has gained strength in recent years in the biomedical area; new applications such as the detection of components in living cells have been used in pharmaceutical area, specifically to study the interaction of various antitumor drugs in living tissues, the detection of genes that are closely related to some type of cancer, as well as the detections of protein biomarkers for diseases also have been studied in various research laboratories around of the world. In this work, we characterize the variation of the absorbance of gold nanoparticles (GNPs) coated with different concentration of Bovine Serum Albumin (BSA) protein. We use GNPS of 60 nm of the trademark-TED PELLA, the BSA protein trademark of Sigma Aldrich and based on that proposed protocol by Chithrani et al., 2009 with purposes to obtain an alternative model to determine the optimal stability of the nanoparticles coated with the protein. The colloidal solutions were prepared with BSA at different concentrations (0.25, 0.5, 0.75 and 1% M/V), and were centrifuged at 15,000 rpm for 90 minutes (centrifuge Model Z383K) and a constant temperature of 25 °C. All the spectra sets were obtained within the range from 400 to 700 nm using an UV-VIS spectrophotometer (Thermo Scientific Model 51118650). The results showed a R2 of 0.99 for an exponential curve correlation between the concentration of BSA, and the absorbance measured. We found at higher concentrations of BSA, there is a decrease in the intensity of the absorption spectra in the plasmon resonance. This preliminary model obtained can be used in the stabilization of gold nanoparticles with different proteins of biomedical interest in future experiments and support for functionalization of GNPs with specific membrane markers.

  15. Uranium determination by UV-Vis spectrophotometry in organic matrix

    International Nuclear Information System (INIS)

    Iwaki, Leonardo E.O.; Silva, Ieda S.; Oliveira, Luis C.

    2013-01-01

    Concentrations of uranium in the process samples provide essential information required for nuclear process monitoring. A large number of techniques have been developed to allow uranium determination, but each technique possesses some advantages and disadvantages and cannot be applied without difficulty to all samples. The ultraviolet visible spectrophotometry (UV-Vis) is widely method used in analytical industrial processes due to its simplicity, rapidity, low costs, low generation of analytical waste, easy calibration and operation. In this study, we describe a simple and fast quantification method to determination of a high amount of uranium in organic phase (TBP/kerosene) using UV-Vis spectrophotometry. The process sample was analyzed in UV-Vis and compared with inductively coupled plasma optical emission spectrometry (ICP OES) showing similar results in both methods. The statistical tests (Student-t and Fischer) showed that the both techniques they are equivalent. (author)

  16. Near IR spectra of symbiotic stars

    International Nuclear Information System (INIS)

    Andrillat, Y.

    1982-01-01

    The author reports on recent observations from the near IR spectra of symbiotic stars. The helium and oxygen lines useful for the construction of theoretical models are identified. Observations for cool stars and novae (nebular phase) are outlined and the spectra of specific symbiotic stars between lambdalambda 8000-11000 are presented and discussed. (Auth./C.F.)

  17. [Using UV-Vis Absorbance for Characterization of Maturity in Composting Process with Different Materials].

    Science.gov (United States)

    Zhao, Yue; Wei, Yu-quan; Li, Yang; Xi, Bei-dou; Wei, Zi-min; Wang, Xing-lei; Zhao, Zhi-nan; Ding, Jei

    2015-04-01

    The present study was conducted to assess the degree of humification in DOM during composting using different raw materials, and their effect on maturity of compost based on UV-Vis spectra measurements and chemometrics method. The raw materials of composting studied included chicken manure, pig manure, kitchen waste, lawn waste, fruits and vegetables waste, straw waste, green waste, sludge, and municipal solid waste. During composting, the parameters of UV-Vis spectra of DOM, including SUVA254 , SUVA280 , E250/E365, E4/E6, E2/E4, E2/E6, E253/E203, E253/E220, A226-400, S275-295 and S350-400 were calculated, Statistical analysis indicated that all the parameter were significantly changed during composting. SUVA254 and SUVA280 of DOM were continuously increased, E250/E365 and E4/E6 were continuously decreased in DOM, while A226-400, S275-295 and S350-400 of DOM at the final stage were significantly different with those at other stages of composting. Correlation analysis indicated that the parameters were significantly correlated with each other except for E2/E4 and E235/E203. Furthermore, principal component analysis suggested that A226-400, SUVA254, S350-400, SUVA280 and S275~295 were reasonable parameters for assessing the compost maturity. To distinguish maturity degree among different composts, hierarchical cluster analysis, an integrated tool utilizing multiple UV-Vis parameters, was performed based on the data (A226-400, SUVA254, S350-400, SUVA280 and S275-295) of DOM derived from the final stage of composting. Composts from different sources were clustered into 2 groups. The first group included chicken manure, pig manure, lawn waste, fruits and vegetables waste, green waste, sludge, and municipal solid waste characterized by a lower maturity degree, and the second group contained straw waste and kitchen waste associated with a higher maturity degree. The above results suggest that a multi-index of UV-Vis spectra could accurately evaluate the compost maturity

  18. UV-Vis spectroscopy with chemometric data treatment. An option for on-line control in nuclear industry

    International Nuclear Information System (INIS)

    Kirsanov, Dmitry; Legin, Andrey

    2017-01-01

    Chemometrics can be very useful for the classical field of UV-Vis determination of metals in aqueous solutions. A conventional approach consisting of using selective bands in a univariate mode is often not applicable to the real-world samples from e.g. hydrometallurgical processes, because of overlapping signals, light scattering on foreign particles, gas bubble formation, etc. And this is where chemometrics can do a good job. This paper overviews certain contributions to the field of multivariate data processing of UV-Vis spectra for seemingly simple case of metal detection in aqueous solutions. Special attention is given to applications in nuclear technology field. (author)

  19. Electrochromic characteristics of a nickel borate thin film investigated by in situ XAFS and UV/vis spectroscopy

    International Nuclear Information System (INIS)

    Yoshida, Masaaki; Iida, Tsuyoshi; Mineo, Takehiro

    2014-01-01

    The electrochromic transition of a nickel borate thin film between colorless and brown was examined by means of in situ XAFS and UV/vis spectroscopy. The XAFS spectra showed that the average valence state of the nickel species in the film changed from +2.1 to +3.8 following the application of an electrode potential. Additionally, a broad peak at 700 nm was observed during in situ UV/vis absorption measurements on the application of a positive potential. These results suggest that the nickel borate film reversibly forms a NiOOH structure with a domain size of several nanometers during the electrochromic reaction. (author)

  20. TROPOMI and TROPI: UV/VIS/NIR/SWIR instruments

    NARCIS (Netherlands)

    Levelt, P.F.; Oord, G.H.J. van den; Dobber, M.; Eskes, H.; Weele, M. van; Veefkind, P.; Oss, R. van; Aben, I.; Jongma, R.T.; Landgraf, J.; Vries, J. de; Visser, H.

    2006-01-01

    TROPOMI (Tropospheric Ozone-Monitoring Instrument) is a five-channel UV-VIS-NIR-SWIR non-scanning nadir viewing imaging spectrometer that combines a wide swath (114°) with high spatial resolution (10 × 10 km 2). The instrument heritage consists of GOME on ERS-2, SCIAMACHY on Envisat and, especially,

  1. UV-VIS absorption spectroscopy: Lambert-Beer reloaded

    Science.gov (United States)

    Mäntele, Werner; Deniz, Erhan

    2017-02-01

    UV-VIS absorption spectroscopy is used in almost every spectroscopy laboratory for routine analysis or research. All spectroscopists rely on the Lambert-Beer Law but many of them are less aware of its limitations. This tutorial discusses typical problems in routine spectroscopy that come along with technical limitations or careless selection of experimental parameters. Simple rules are provided to avoid these problems.

  2. Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

    Science.gov (United States)

    Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

    2016-10-11

    We present a computational method for simulating vibronic absorption spectra in the ultraviolet-visible (UV-vis) range and apply it to the 7,7,8,8-tetracyanoquinodimethane anion (TCNQ - ), which has been used as a ligand in black absorbers. Gaussian broadening of vertical electronic excitation energies of TCNQ - from linear-response time-dependent density functional theory produces only one band, which is qualitatively incorrect. Thus, the harmonic vibrational modes of the two lowest doublet states were computed, and the vibronic UV-vis spectrum was simulated using the displaced harmonic oscillator approximation, the frequency-shifted harmonic oscillator approximation, and the full Duschinsky formalism. An efficient real-time generating function method was implemented to avoid the exponential complexity of conventional Franck-Condon approaches to vibronic spectra. The obtained UV-vis spectra for TCNQ - agree well with experiment; the Duschinsky rotation is found to have only a minor effect on the spectrum. Born-Oppenheimer molecular dynamics simulations combined with calculations of the electronic excitation energies for a large number of molecular structures were also used for simulating the UV-vis spectrum. The Born-Oppenheimer molecular dynamics simulations yield a broadening of the energetically lowest peak in the absorption spectrum, but additional vibrational bands present in the experimental and simulated quantum harmonic oscillator spectra are not observed in the molecular dynamics simulations. Our results underline the importance of vibronic effects for the UV-vis spectrum of TCNQ - , and they establish an efficient method for obtaining vibronic spectra using a combination of linear-response time-dependent density functional theory and a real-time generating function approach.

  3. Laboratory spectroscopy of meteorite samples at UV-vis-NIR wavelengths: Analysis and discrimination by principal components analysis

    Science.gov (United States)

    Penttilä, Antti; Martikainen, Julia; Gritsevich, Maria; Muinonen, Karri

    2018-02-01

    Meteorite samples are measured with the University of Helsinki integrating-sphere UV-vis-NIR spectrometer. The resulting spectra of 30 meteorites are compared with selected spectra from the NASA Planetary Data System meteorite spectra database. The spectral measurements are transformed with the principal component analysis, and it is shown that different meteorite types can be distinguished from the transformed data. The motivation is to improve the link between asteroid spectral observations and meteorite spectral measurements.

  4. Development and validation of a FIA/UV-vis method for pK(a) determination of oxime based acetylcholinesterase reactivators.

    Science.gov (United States)

    Musil, Karel; Florianova, Veronika; Bucek, Pavel; Dohnal, Vlastimil; Kuca, Kamil; Musilek, Kamil

    2016-01-05

    Acetylcholinesterase reactivators (oximes) are compounds used for antidotal treatment in case of organophosphorus poisoning. The dissociation constants (pK(a1)) of ten standard or promising acetylcholinesterase reactivators were determined by ultraviolet absorption spectrometry. Two methods of spectra measurement (UV-vis spectrometry, FIA/UV-vis) were applied and compared. The soft and hard models for calculation of pK(a1) values were performed. The pK(a1) values were recommended in the range 7.00-8.35, where at least 10% of oximate anion is available for organophosphate reactivation. All tested oximes were found to have pK(a1) in this range. The FIA/UV-vis method provided rapid sample throughput, low sample consumption, high sensitivity and precision compared to standard UV-vis method. The hard calculation model was proposed as more accurate for pK(a1) calculation. Copyright © 2015 Elsevier B.V. All rights reserved.

  5. UV-Vis, infrared, and mass spectroscopy of electron irradiated frozen oxygen and carbon dioxide mixtures with water

    International Nuclear Information System (INIS)

    Jones, Brant M.; Kaiser, Ralf I.; Strazzulla, Giovanni

    2014-01-01

    Ozone has been detected on the surface of Ganymede via observation of the Hartley band through the use of ultraviolet spectroscopy and is largely agreed upon to be formed by radiolytic processing via interaction of magnetospheric energetic ions and/or electrons with oxygen-bearing ices on Ganymede's surface. Interestingly, a clearly distinct band near 300 nm within the shoulder of the UV-Vis spectrum of Ganymede was also observed, but currently lacks an acceptable physical or chemical explanation. Consequently, the primary motivation behind this work was the collection of UV-Vis absorption spectroscopy of ozone formation by energetic electron bombardment of a variety of oxygen-bearing ices (oxygen, carbon dioxide, water) relevant to this moon as well as other solar system. Ozone was indeed synthesized in pure ices of molecular oxygen, carbon dioxide and a mixture of water and oxygen, in agreement with previous studies. The Hartley band of the ozone synthesized in these ice mixtures was observed in the UV-Vis spectra and compared with the spectrum of Ganymede. In addition, a solid state ozone absorption cross section of 6.0 ± 0.6 × 10 –17 cm 2 molecule –1 was obtained from the UV-Vis spectral data. Ozone was not produced in the irradiated carbon dioxide-water mixtures; however, a spectrally 'red' UV continuum is observed and appears to reproduce well what is observed in a large number of icy moons such as Europa.

  6. Discrimination of Apple Liqueurs (Nalewka) Using a Voltammetric Electronic Tongue, UV-Vis and Raman Spectroscopy.

    Science.gov (United States)

    Śliwińska, Magdalena; Garcia-Hernandez, Celia; Kościński, Mikołaj; Dymerski, Tomasz; Wardencki, Waldemar; Namieśnik, Jacek; Śliwińska-Bartkowiak, Małgorzata; Jurga, Stefan; Garcia-Cabezon, Cristina; Rodriguez-Mendez, Maria Luz

    2016-10-09

    The capability of a phthalocyanine-based voltammetric electronic tongue to analyze strong alcoholic beverages has been evaluated and compared with the performance of spectroscopic techniques coupled to chemometrics. Nalewka Polish liqueurs prepared from five apple varieties have been used as a model of strong liqueurs. Principal Component Analysis has demonstrated that the best discrimination between liqueurs prepared from different apple varieties is achieved using the e-tongue and UV-Vis spectroscopy. Raman spectra coupled to chemometrics have not been efficient in discriminating liqueurs. The calculated Euclidean distances and the k-Nearest Neighbors algorithm (kNN) confirmed these results. The main advantage of the e-tongue is that, using PLS-1, good correlations have been found simultaneously with the phenolic content measured by the Folin-Ciocalteu method (R² of 0.97 in calibration and R² of 0.93 in validation) and also with the density, a marker of the alcoholic content method (R² of 0.93 in calibration and R² of 0.88 in validation). UV-Vis coupled with chemometrics has shown good correlations only with the phenolic content (R² of 0.99 in calibration and R² of 0.99 in validation) but correlations with the alcoholic content were low. Raman coupled with chemometrics has shown good correlations only with density (R² of 0.96 in calibration and R² of 0.85 in validation). In summary, from the three holistic methods evaluated to analyze strong alcoholic liqueurs, the voltammetric electronic tongue using phthalocyanines as sensing elements is superior to Raman or UV-Vis techniques because it shows an excellent discrimination capability and remarkable correlations with both antioxidant capacity and alcoholic content-the most important parameters to be measured in this type of liqueurs.

  7. Molecular Structure of Phenytoin: NMR, UV-Vis and Quantum Chemical Calculations

    Directory of Open Access Journals (Sweden)

    Raluca Luchian

    2015-12-01

    Full Text Available Due to the presence of the carbonyl and imide groups in the structure of 5,5-diphenylhydantoin (DPH, the possibility for this compound to be involved in hydrogen bonding intermolecular interactions is obvious. Even though such interactions are presumably responsible for the mechanism of action of this drug, however, to the best of our knowledge, the self-hydrogen bonding interactions between the DPH monomers have not been addressed till now. Furthermore, studies reporting on the spectroscopic characteristics of this molecule are scarcely reported in the literature. Here we report on the possible dimers of DPH, investigated by quantum chemical calculations at B3LYP/6-31+G(2d,2p level of theory. Twelve unique DPH dimers were structurally optimized in gas-phase, as well as in ethanol and DMSO and then were used to compute the population-averaged UV-Vis and NMR spectra using Boltzmann statistics. UV-Vis and NMR techniques were employed to assess experimentally the spectroscopical response of this compound. DFT calculations are also used to investigate the structural transformations between the solid and liquid phase, as well as for describing the electronic transitions and for the assignment of NMR spectra of DPH.

  8. Photodetachment and UV-Vis spectral properties of Cl2rad -·nHO clusters: Extrapolation to bulk

    Science.gov (United States)

    Pathak, A. K.; Mukherjee, T.; Maity, D. K.

    2008-03-01

    Vertical detachment energy (VDE) and UV-Vis spectra of Cl2rad -·nHO clusters ( n = 1-11) are reported based on first principle electronic structure calculations. VDE of the hydrated clusters are calculated following second order Moller-Plesset perturbation (MP2) as well as coupled cluster theory with 6-311++G(d,p) set of basis function. The excess electron in these hydrated clusters is mainly localized over the solute Cl atoms. A linear relationship is obtained for VDE vs. ( n + 2.6) -1/3 and bulk VDE of Cl2rad - aqueous solution is calculated as 10.61 eV at CCSD(T) level of theory. UV-Vis spectra of these hydrated clusters are calculated applying CI with single electron (CIS) excitation procedure. Simulated UV-Vis spectra of Cl2rad -·10HO cluster is noted to be in excellent agreement with the reported spectra of Cl2rad - (aq) system, λmax for Cl2rad -·11HO system is calculated to be red shifted though.

  9. Calibration curves for quantifying praseodymium by UV-VIS

    International Nuclear Information System (INIS)

    Gonzalez M, R.; Lopez G, H.; Rojas H, A.

    2007-01-01

    The UV-Vis spectroscopic technique was used to determine the absorption bands depending on the concentration from the praseodymium solutions at pH3. Those more appropriate were in the wavelength of 215 nm, for concentrations of 0.0001-0.026 M, of 481nm, 468 nm and 443 nm, for concentrations of 0.026-0.325 M, and of 589 nm, for concentrations of 0.026-0.65 M of the praseodymium. To these wavelengths the calibration curves were determined, which presented correlation coefficients between 0.9976 and 0.9999 except of the absorption of 589 nm that gave R 2 = 0.9014. (Author)

  10. Ultraviolet-Visible (UV-Vis) Microspectroscopic System Designed for the In Situ Characterization of the Dehydrogenation Reaction Over Platinum Supported Catalytic Microchannel Reactor.

    Science.gov (United States)

    Suarnaba, Emee Grace Tabares; Lee, Yi Fuan; Yamada, Hiroshi; Tagawa, Tomohiko

    2016-11-01

    An ultraviolet visible (UV-Vis) microspectroscopic system was designed for the in situ characterization of the activity of the silica supported platinum (Pt) catalyst toward the dehydrogenation of 1-methyl-1,4-cyclohexadiene carried out in a custom-designed catalytic microreactor cell. The in situ catalytic microreactor cell (ICMC) with inlet/outlet ports was prepared using quartz cover as the optical window to facilitate UV-Vis observation. A fabricated thermometric stage was adapted to the UV-Vis microspectrophotometer to control the reaction temperature inside the ICMC. The spectra were collected by focusing the UV-Vis beam on a 30 × 30 µm area at the center of ICMC. At 393 K, the sequential measurement of the spectra recorded during the reaction exhibited a broad absorption peak with maximum absorbance at 260 nm that is characteristic for gaseous toluene. This result indicates that the silica supported Pt catalyst is active towards the dehydrogenation of 1-methyl-1,4-cyclohexadiene at the given experimental conditions. The onset of coke formation was also detected based on the appearance of absorption bands at 300 nm. The UV-Vis microspectroscopic system developed can be used further in studying the mechanism of the dehydrogenation reaction. © The Author(s) 2016.

  11. Uric acid detection using uv-vis spectrometer

    Science.gov (United States)

    Norazmi, N.; Rasad, Z. R. Abdul; Mohamad, M.; Manap, H.

    2017-10-01

    The aim of this research is to detect uric acid (UA) concentration using Ultraviolet-Visible (UV-Vis) spectrometer in the Ultraviolet (UV) region. Absorption technique was proposed to detect different uric acid concentrations and its UV absorption wavelength. Current practices commonly take a lot of times or require complicated structures for the detection process. By this proposed spectroscopic technique, every concentration can be detected and interpreted into an absorbance value at a constant wavelength peak in the UV region. This is due to the chemical characteristics belong to the uric acid since it has a particular absorption cross-section, σ which can be calculated using Beer’s Lambert law formula. The detection performance was displayed using Spectrasuite sofware. It showed fast time response about 3 seconds. The experiment proved that the concentrations of uric acid were successfully detected using UV-Vis spectrometer at a constant absorption UV wavelength, 294.46 nm in a low time response. Even by an artificial sample of uric acid, it successfully displayed a close value as the ones reported with the use of the medical sample. It is applicable in the medical field and can be implemented in the future for earlier detection of abnormal concentration of uric acid.

  12. Forecasting of UV-Vis absorbance time series using artificial neural networks combined with principal component analysis.

    Science.gov (United States)

    Plazas-Nossa, Leonardo; Hofer, Thomas; Gruber, Günter; Torres, Andres

    2017-02-01

    This work proposes a methodology for the forecasting of online water quality data provided by UV-Vis spectrometry. Therefore, a combination of principal component analysis (PCA) to reduce the dimensionality of a data set and artificial neural networks (ANNs) for forecasting purposes was used. The results obtained were compared with those obtained by using discrete Fourier transform (DFT). The proposed methodology was applied to four absorbance time series data sets composed by a total number of 5705 UV-Vis spectra. Absolute percentage errors obtained by applying the proposed PCA/ANN methodology vary between 10% and 13% for all four study sites. In general terms, the results obtained were hardly generalizable, as they appeared to be highly dependent on specific dynamics of the water system; however, some trends can be outlined. PCA/ANN methodology gives better results than PCA/DFT forecasting procedure by using a specific spectra range for the following conditions: (i) for Salitre wastewater treatment plant (WWTP) (first hour) and Graz West R05 (first 18 min), from the last part of UV range to all visible range; (ii) for Gibraltar pumping station (first 6 min) for all UV-Vis absorbance spectra; and (iii) for San Fernando WWTP (first 24 min) for all of UV range to middle part of visible range.

  13. A rapid approach for measuring silver nanoparticle concentration and dissolution in seawater by UV-Vis.

    Science.gov (United States)

    Sikder, Mithun; Lead, Jamie R; Chandler, G Thomas; Baalousha, Mohammed

    2018-03-15

    Detection and quantification of engineered nanoparticles (NPs) in environmental systems is challenging and requires sophisticated analytical equipment. Furthermore, dissolution is an important environmental transformation process for silver nanoparticles (AgNPs) which affects the size, speciation and concentration of AgNPs in natural water systems. Herein, we present a simple approach for the detection, quantification and measurement of dissolution of PVP-coated AgNPs (PVP-AgNPs) based on monitoring their optical properties (extinction spectra) using UV-vis spectroscopy. The dependence of PVP-AgNPs extinction coefficient (ɛ) and maximum absorbance wavelength (λ max ) on NP size was experimentally determined. The concentration, size, and extinction spectra of PVP-AgNPs were characterized during dissolution in 30ppt synthetic seawater. AgNPs concentration was determined as the difference between the total and dissolved Ag concentrations measured by inductively coupled plasma-mass spectroscopy (ICP-MS); extinction spectra of PVP-AgNPs were monitored by UV-vis; and size evolution was monitored by atomic force microscopy (AFM) over a period of 96h. Empirical equations for the dependence of maximum absorbance wavelength (λ max ) and extinction coefficient (ɛ) on NP size were derived. These empirical formulas were then used to calculate the size and concentration of PVP-AgNPs, and dissolved Ag concentration released from PVP-AgNPs in synthetic seawater at variable particle concentrations (i.e. 25-1500μgL -1 ) and in natural seawater at particle concentration of 100μgL -1 . These results suggest that UV-vis can be used as an easy and quick approach for detection and quantification (size and concentration) of sterically stabilized PVP-AgNPs from their extinction spectra. This approach can also be used to monitor the release of Ag from PVP-AgNPs and the concurrent NP size change. Finally, in seawater, AgNPs dissolve faster and to a higher extent with the decrease in NP

  14. UV-VIS-spectroscopical investigations of the green solutions of nitrogen triiodide-1-pyridine in pyridine

    International Nuclear Information System (INIS)

    Kerbachi, R.; Minkwitz, R.; Engelhardt, U.

    1984-01-01

    Solid, crystalline nitrogen triiodide-1-pyridine has a polymeric structure similar to that of nitrogen triiodide-1-ammonia consisting of NI 4 tetrahedra linked to chains by common vertices. The solubility of both compounds in liquid ammonia is accomplished by a degradation of the chains involving protolysis equilibria with monoiodamine. UV-VIS-spectra of the green solutions of NI 3 pyridine in the aprotic solvent pyridine between -30 and -16 0 C and Raman-spectra of these solutions at -30 0 C or quenched with liquid nitrogen at -196 0 C show, that the chains are retained here at least to some extent. The solutions are instable even at low temperatures and decompose in a first order reaction yielding nitrogen and iodine. The halflife period at -16 0 C is 5 hours, at -30 0 C 20 hours. (author)

  15. Improved analysis of Monascus pigments based on their pH-sensitive UV-Vis absorption and reactivity properties.

    Science.gov (United States)

    Shi, Kan; Chen, Gong; Pistolozzi, Marco; Xia, Fenggeng; Wu, Zhenqiang

    2016-09-01

    Monascus pigments, a mixture of azaphilones mainly composed of red, orange and yellow pigments, are usually prepared in aqueous ethanol and analysed by ultraviolet-visible (UV-Vis) spectroscopy. The pH of aqueous ethanol used during sample preparation and analysis has never been considered a key parameter to control; however, this study shows that the UV-Vis spectra and colour characteristics of the six major pigments are strongly influenced by the pH of the solvent employed. In addition, the increase of solvent pH results in a remarkable increase of the amination reaction of orange pigments with amino compounds, and at higher pH (≥ 6.0) a significant amount of orange pigment derivatives rapidly form. The consequent impact of these pH-sensitive properties on pigment analysis is further discussed. Based on the presented results, we propose that the sample preparation and analysis of Monascus pigments should be uniformly performed at low pH (≤ 2.5) to avoid variations of UV-Vis spectra and the creation of artefacts due to the occurrence of amination reactions, and ensure an accurate analysis that truly reflects pigment characteristics in the samples.

  16. Discrimination of whisky brands and counterfeit identification by UV-Vis spectroscopy and multivariate data analysis.

    Science.gov (United States)

    Martins, Angélica Rocha; Talhavini, Márcio; Vieira, Maurício Leite; Zacca, Jorge Jardim; Braga, Jez Willian Batista

    2017-08-15

    The discrimination of whisky brands and counterfeit identification were performed by UV-Vis spectroscopy combined with partial least squares for discriminant analysis (PLS-DA). In the proposed method all spectra were obtained with no sample preparation. The discrimination models were built with the employment of seven whisky brands: Red Label, Black Label, White Horse, Chivas Regal (12years), Ballantine's Finest, Old Parr and Natu Nobilis. The method was validated with an independent test set of authentic samples belonging to the seven selected brands and another eleven brands not included in the training samples. Furthermore, seventy-three counterfeit samples were also used to validate the method. Results showed correct classification rates for genuine and false samples over 98.6% and 93.1%, respectively, indicating that the method can be helpful for the forensic analysis of whisky samples. Copyright © 2017 Elsevier Ltd. All rights reserved.

  17. UV/Vis/NIR spectral properties of triarylamines and their corresponding radical cations

    International Nuclear Information System (INIS)

    Amthor, Stephan; Noller, Bastian; Lambert, Christoph

    2005-01-01

    The one-electron oxidation potential of 10 triarylamines 1-10 with all permutations of chloro-, methoxy- and methyl-substituents in the three para-positions were determined by cyclic voltammetry. The half wave potential E 1/2 (I) of the first oxidation wave correlates linearly with the number of chloro- and methoxy-substituents. A high long-term stability of the first oxidation wave for all triarylamines was observed by multi-cycle thin-layer measurements. AM1-CISD derived values of the absorption energies are in good agreement with the experiments but differ strongly for the oscillator strengths as well as for neutral compounds 1-10 and their corresponding mono radical cations. The small solvent dependence of the experimental UV/Vis spectra in CH 2 Cl 2 and MeCN reflects a minor charge transfer (CT) character of the electronic transitions of neutral and cationic compounds

  18. Calibration curves for quantifying praseodymium by UV-VIS; Curvas de calibracion para cuantificar praseodimio por UV-VIS

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez M, R.; Lopez G, H.; Rojas H, A. [ININ, 52750 La Marquesa, Estado de Mexico (Mexico)]. e-mail: robertssd1199@yahoo.com.mx

    2007-07-01

    The UV-Vis spectroscopic technique was used to determine the absorption bands depending on the concentration from the praseodymium solutions at pH3. Those more appropriate were in the wavelength of 215 nm, for concentrations of 0.0001-0.026 M, of 481nm, 468 nm and 443 nm, for concentrations of 0.026-0.325 M, and of 589 nm, for concentrations of 0.026-0.65 M of the praseodymium. To these wavelengths the calibration curves were determined, which presented correlation coefficients between 0.9976 and 0.9999 except of the absorption of 589 nm that gave R{sup 2} = 0.9014. (Author)

  19. Study on molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer.

    Science.gov (United States)

    Almeida, Michell O; Barros, Daiane A S; Araujo, Sheila C; Faria, Sergio H D M; Maltarollo, Vinicius G; Honorio, Kathia M

    2017-09-05

    Cancer cells can expand to other parts of body through blood system and nodes from a mechanism known as metastasis. Due to the large annual growth of cancer cases, various biological targets have been studied and related to this disorder. A very interesting target related to cancer is human epidermal growth factor receptor 2 (HER2). In this study, we analyzed the main intermolecular interactions between a drug used in the cancer treatment (5-fluorouracil) and HER2. Molecular modeling methods were also employed to assess the molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM and HOMO-LUMO energies of 5-FU. From the docking simulations it was possible to analyze the interactions that occur between some residues in the binding site of HER2 and 5-FU. To validate the choice of basis set that was used in the NBO and QTAIM analyses, theoretical calculations were performed to obtain FT-IR and UV/Vis spectra, and the theoretical results are consistent with the experimental data, showing that the basis set chosen is suitable. For the maximum λ from the theoretical calculation (254.89nm) of UV/Vis, the electronic transition from HOMO to LUMO occurs at 4.89eV. From NBO analyses, we observed interactions between Asp863 and 5-FU, i.e. the orbitals with high transfer of electrons are LP O 15 (donor NBO) and BD* (π) N 1 -H 10 (acceptor NBO), being that the value of this interaction is 7.72kcal/mol. Results from QTAIM indicate one main intermolecular H bond, which is necessary to stabilize the complex formed between the ligands and the biological target. Therefore, this study allowed a careful evaluation on the main structural, spectroscopic and electronic properties involved in the interaction between 5-FU and HER2, an important biological complex related to the cancer treatment. Copyright © 2017 Elsevier B.V. All rights reserved.

  20. Study on molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer

    Science.gov (United States)

    Almeida, Michell O.; Barros, Daiane A. S.; Araujo, Sheila C.; Faria, Sergio H. D. M.; Maltarollo, Vinicius G.; Honorio, Kathia M.

    2017-09-01

    Cancer cells can expand to other parts of body through blood system and nodes from a mechanism known as metastasis. Due to the large annual growth of cancer cases, various biological targets have been studied and related to this disorder. A very interesting target related to cancer is human epidermal growth factor receptor 2 (HER2). In this study, we analyzed the main intermolecular interactions between a drug used in the cancer treatment (5-fluorouracil) and HER2. Molecular modeling methods were also employed to assess the molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM and HOMO-LUMO energies of 5-FU. From the docking simulations it was possible to analyze the interactions that occur between some residues in the binding site of HER2 and 5-FU. To validate the choice of basis set that was used in the NBO and QTAIM analyses, theoretical calculations were performed to obtain FT-IR and UV/Vis spectra, and the theoretical results are consistent with the experimental data, showing that the basis set chosen is suitable. For the maximum λ from the theoretical calculation (254.89 nm) of UV/Vis, the electronic transition from HOMO to LUMO occurs at 4.89 eV. From NBO analyses, we observed interactions between Asp863 and 5-FU, i.e. the orbitals with high transfer of electrons are LP O15 (donor NBO) and BD* (π) N1-H10 (acceptor NBO), being that the value of this interaction is 7.72 kcal/mol. Results from QTAIM indicate one main intermolecular H bond, which is necessary to stabilize the complex formed between the ligands and the biological target. Therefore, this study allowed a careful evaluation on the main structural, spectroscopic and electronic properties involved in the interaction between 5-FU and HER2, an important biological complex related to the cancer treatment.

  1. A novel combined approach of diffuse reflectance UV-Vis-NIR spectroscopy and multivariate analysis for non-destructive examination of blue ballpoint pen inks in forensic application.

    Science.gov (United States)

    Kumar, Raj; Sharma, Vishal

    2017-03-15

    The present research is focused on the analysis of writing inks using destructive UV-Vis spectroscopy (dissolution of ink by the solvent) and non-destructive diffuse reflectance UV-Vis-NIR spectroscopy along with Chemometrics. Fifty seven samples of blue ballpoint pen inks were analyzed under optimum conditions to determine the differences in spectral features of inks among same and different manufacturers. Normalization was performed on the spectroscopic data before chemometric analysis. Principal Component Analysis (PCA) and K-mean cluster analysis were used on the data to ascertain whether the blue ballpoint pen inks could be differentiated by their UV-Vis/UV-Vis NIR spectra. The discriminating power is calculated by qualitative analysis by the visual comparison of the spectra (absorbance peaks), produced by the destructive and non-destructive methods. In the latter two methods, the pairwise comparison is made by incorporating the clustering method. It is found that chemometric method provides better discriminating power (98.72% and 99.46%, in destructive and non-destructive, respectively) in comparison to the qualitative analysis (69.67%). Copyright © 2016 Elsevier B.V. All rights reserved.

  2. Cost Effective Process Monitoring using UV-VIS-NIR Spectroscopy

    International Nuclear Information System (INIS)

    Cipiti, B.; McDaniel, M.; Bryan, S.; Pratt, S.

    2015-01-01

    UV-VIS-NIR Spectroscopy is a simple and inexpensive measurement technology which has been proposed for process monitoring applications at reprocessing plants. The purpose of this work was to examine if spectroscopy could replace more costly analytical measurements to reduce the safeguards burden to the operator or inspector. Recognizing that the higher measurement uncertainty of spectroscopy makes it unsuited for the accountability tanks, the approach instead was to focus on replacing mass spectrometry for random samples that are taken in a plant. The Interim Inventory Verification and Short Inventory Verification (IIV/SIV) at the Rokkasho Reprocessing Plant utilize random sampling of internal process vessels and laboratory measurement using Isotope Dilution Mass Spectrometry (IDMS) to account for plutonium on a timely basis. These measurements are time-consuming, and the low uncertainty may not always be required. For this work, modelling was used to examine if spectroscopy could be used without adversely affecting the safeguards of the plant. The Separation and Safeguards Performance Model (SSPM), developed at Sandia National Laboratories, was utilized to examine the replacement of IDMS measurements with spectroscopy. Modeling results showed that complete replacement of IDMS with spectroscopy lowered the detection probability for diversion by an unacceptable amount. However, partial replacement (only for samples from vessels with low plutonium content) did not adversely affect the detection probability. This partial replacement covers roughly half of the twenty or so sampling points used for the IIV/SIVA cost-benefit analysis was completed to determine the cost savings that this approach can provide based on lower equipment costs, maintenance, and reduction of analysts' time. This work envisions working with the existing sampling system and performing the spectroscopic measurements in the analytical laboratory, but future work could examine incorporating

  3. UV-vis spectral property of a multi-hydroxyl Schiff-base derivative and its colorimetric response to some special metal ions.

    Science.gov (United States)

    Xing, Lin; Zheng, Xiaoyu; Sun, Wenyu; Yuan, Hua; Hu, Lei; Yan, Zhengquan

    2018-06-05

    A multi-hydroxyl Schiff-base derivative, N-2'-hydroxyl-1'-naphthyl methylene-2-amino phenol (HNMAP), was synthesized and characterized by FTIR, 1 H NMR and UV-vis spectroscopy. It was noted to find there was great effect for solvent and pH on the UV-vis spectroscopy of HNMAP. Especially, some metal ions could make its UV-vis spectra changed regularly with different time-resolved effects. For example, a real-time and multi-wavelength response to Fe 2+ at 520 nm, 466 nm and 447 nm and a quite slow one about 26 min to Fe 3+ at 447 nm and 466 nm, respectively. Under the optimized conditions, the changes in the corresponding absorption intensities at above wavelengths were in proportion to c Fe 2+ or c Fe 3+ during respectively partitioned linear ranges, which realized to quantitatively detect Fe 2+ or Fe 3+ with a large linear range more than two orders of magnitude. A 1:1 complex mode for HNMAP-Fe 2+ and 1:2 for HNMAP-Fe 3+ were proposed from UV-vis spectral titration and Job's plot. HNMAP would be a potential sensor for colorimetric detection of Fe 2+ and Fe 3+ in practice. Copyright © 2018 Elsevier B.V. All rights reserved.

  4. Enhanced selective photocatalytic reduction of CO2 to CH4 over plasmonic Au modified g-C3N4 photocatalyst under UV-vis light irradiation

    Science.gov (United States)

    Li, Hailong; Gao, Yan; Xiong, Zhuo; Liao, Chen; Shih, Kaimin

    2018-05-01

    A series of Au-g-C3N4 (Au-CN) catalysts were prepared through a NaBH4-reduction method using g-C3N4 (CN) from pyrolysis of urea as precursor. The catalysts' surface area, crystal structure, surface morphology, chemical state, functional group composition and optical properties were characterized by X-ray diffraction, transmission electron microscope, X-ray photoelectron spectroscopy, ultraviolet visible (UV-vis) diffuse reflectance spectra, fourier transform infrared, photoluminescence and transient photocurrent analysis. The carbon dioxide (CO2) photoreduction activities under ultraviolet visible (UV-vis) light irradiation were significantly enhanced when gold (Au) was loaded on the surface of CN. 2Au-CN catalyst with Au to CN mole ratio of 2% showed the best catalytic activity. After 2 h UV-vis light irradiation, the methane (CH4) yield over the 2Au-CN catalyst was 9.1 times higher than that over the pure CN. The CH4 selectivity also greatly improved for the 2Au-CN compared to the CN. The deposited Au nanoparticles facilitated the separation of electron-hole pairs on the CN surface. Moreover, the surface plasmon resonance effect of Au further promoted the generation of hot electrons and visible light absorption. Therefore, Au loading significantly improved CO2 photoreduction performance of CN under UV-vis light irradiation.

  5. Growth of block copolymer stabilized metal nanoparticles probed simultaneously by in situ XAS and UV-Vis spectroscopy.

    Science.gov (United States)

    Nayak, C; Bhattacharyya, D; Jha, S N; Sahoo, N K

    2016-01-01

    The growth of Au and Pt nanoparticles from their respective chloride precursors using block copolymer-based reducers has been studied by simultaneous in situ measurement of XAS and UV-Vis spectroscopy at the energy-dispersive EXAFS beamline (BL-08) at INDUS-2 SRS at RRCAT, Indore, India. While the XANES spectra of the precursor give real-time information on the reduction process, the EXAFS spectra reveal the structure of the clusters formed at the intermediate stages of growth. The growth kinetics of both types of nanoparticles are found to be almost similar and are found to follow three stages, though the first stage of nucleation takes place earlier in the case of Au than in the case of Pt nanoparticles due to the difference in the reduction potential of the respective precursors. The first two stages of the growth of Au and Pt nanoparticles as obtained by in situ XAS measurements could be corroborated by simultaneous in situ measurement of UV-Vis spectroscopy also.

  6. Spontaneous Isomerization of Peptide Cation Radicals Following Electron Transfer Dissociation Revealed by UV-Vis Photodissociation Action Spectroscopy.

    Science.gov (United States)

    Imaoka, Naruaki; Houferak, Camille; Murphy, Megan P; Nguyen, Huong T H; Dang, Andy; Tureček, František

    2018-01-16

    Peptide cation radicals of the z-type were produced by electron transfer dissociation (ETD) of peptide dications and studied by UV-Vis photodissociation (UVPD) action spectroscopy. Cation radicals containing the Asp (D), Asn (N), Glu (E), and Gln (Q) residues were found to spontaneously isomerize by hydrogen atom migrations upon ETD. Canonical N-terminal [z 4 + H] +● fragment ion-radicals of the R-C ● H-CONH- type, initially formed by N-C α bond cleavage, were found to be minor components of the stable ion fraction. Vibronically broadened UV-Vis absorption spectra were calculated by time-dependent density functional theory for several [ ● DAAR + H] + isomers and used to assign structures to the action spectra. The potential energy surface of [ ● DAAR + H] + isomers was mapped by ab initio and density functional theory calculations that revealed multiple isomerization pathways by hydrogen atom migrations. The transition-state energies for the isomerizations were found to be lower than the dissociation thresholds, accounting for the isomerization in non-dissociating ions. The facile isomerization in [ ● XAAR + H] + ions (X = D, N, E, and Q) was attributed to low-energy intermediates having the radical defect in the side chain that can promote hydrogen migration along backbone C α positions. A similar side-chain mediated mechanism is suggested for the facile intermolecular hydrogen migration between the c- and [z + H] ● -ETD fragments containing Asp, Asn, Glu, and Gln residues. Graphical Abstract ᅟ.

  7. Spontaneous Isomerization of Peptide Cation Radicals Following Electron Transfer Dissociation Revealed by UV-Vis Photodissociation Action Spectroscopy

    Science.gov (United States)

    Imaoka, Naruaki; Houferak, Camille; Murphy, Megan P.; Nguyen, Huong T. H.; Dang, Andy; Tureček, František

    2018-01-01

    Peptide cation radicals of the z-type were produced by electron transfer dissociation (ETD) of peptide dications and studied by UV-Vis photodissociation (UVPD) action spectroscopy. Cation radicals containing the Asp (D), Asn (N), Glu (E), and Gln (Q) residues were found to spontaneously isomerize by hydrogen atom migrations upon ETD. Canonical N-terminal [z4 + H]+● fragment ion-radicals of the R-C●H-CONH- type, initially formed by N-Cα bond cleavage, were found to be minor components of the stable ion fraction. Vibronically broadened UV-Vis absorption spectra were calculated by time-dependent density functional theory for several [●DAAR + H]+ isomers and used to assign structures to the action spectra. The potential energy surface of [●DAAR + H]+ isomers was mapped by ab initio and density functional theory calculations that revealed multiple isomerization pathways by hydrogen atom migrations. The transition-state energies for the isomerizations were found to be lower than the dissociation thresholds, accounting for the isomerization in non-dissociating ions. The facile isomerization in [●XAAR + H]+ ions (X = D, N, E, and Q) was attributed to low-energy intermediates having the radical defect in the side chain that can promote hydrogen migration along backbone Cα positions. A similar side-chain mediated mechanism is suggested for the facile intermolecular hydrogen migration between the c- and [z + H]●-ETD fragments containing Asp, Asn, Glu, and Gln residues. [Figure not available: see fulltext.

  8. Chemical composition and surfactant characteristics of marine foams investigated by means of UV-vis, FTIR and FTNIR spectroscopy.

    Science.gov (United States)

    Mecozzi, Mauro; Pietroletti, Marco

    2016-11-01

    In this study, we collected the ultraviolet-visible (UV-vis), Fourier transform infrared (FTIR) and Fourier transform near-infrared (FTNIR) spectra of marine foams from different sites and foams produced by marine living organisms (i.e. algae and molluscs) to retrieve information about their molecular and structural composition. UV-vis spectra gave information concerning the lipid and pigment contents of foams. FTIR spectroscopy gave a more detailed qualitative information regarding carbohydrates, lipids and proteins in addition with information about the mineral contents of foams. FTNIR spectra confirmed the presence of carbohydrates, lipids and proteins in foams. Then, due to the higher content of structural information of FTIR spectroscopy with respect to FTNIR and UV-vis, we join the FTIR spectra of marine foams to those of humic substance from marine sediments and to the spectra of foams obtained by living organisms. We submitted this resulting FTIR spectral dataset to statistical multivariate methods to investigate specific aspects of foams such as structural similarity among foams and in addition, contributions from the organic matter of living organisms. Cluster analysis (CA) evidenced several cases (i.e. clusters) of marine foams having high structural similarity with foams from vegetal and animal samples and with humic substance extracted from sediments. These results suggested that all the living organisms of the marine environment can give contributions to the chemical composition of foams. Moreover, as CA also evidenced cases of structural differences within foam samples, we applied two-dimensional correlation analysis (2DCORR) to the FTIR spectra of marine foams to investigate the molecular characteristics which caused these structural differences. Asynchronous spectra of two-dimensional correlation analysis showed that the structural heterogeneity among foam samples depended reasonably on the presence and on the qualitative difference of

  9. H-aggregate analysis of P3HT thin films-Capability and limitation of photoluminescence and UV/Vis spectroscopy.

    Science.gov (United States)

    Ehrenreich, Philipp; Birkhold, Susanne T; Zimmermann, Eugen; Hu, Hao; Kim, Kwang-Dae; Weickert, Jonas; Pfadler, Thomas; Schmidt-Mende, Lukas

    2016-09-01

    Polymer morphology and aggregation play an essential role for efficient charge carrier transport and charge separation in polymer-based electronic devices. It is a common method to apply the H-aggregate model to UV/Vis or photoluminescence spectra in order to analyze polymer aggregation. In this work we present strategies to obtain reliable and conclusive information on polymer aggregation and morphology based on the application of an H-aggregate analysis on UV/Vis and photoluminescence spectra. We demonstrate, with P3HT as model system, that thickness dependent reflection behavior can lead to misinterpretation of UV/Vis spectra within the H-aggregate model. Values for the exciton bandwidth can deviate by a factor of two for polymer thicknesses below 150 nm. In contrast, photoluminescence spectra are found to be a reliable basis for characterization of polymer aggregation due to their weaker dependence on the wavelength dependent refractive index of the polymer. We demonstrate this by studying the influence of surface characteristics on polymer aggregation for spin-coated thin-films that are commonly used in organic and hybrid solar cells.

  10. Library search with regular reflectance IR spectra

    International Nuclear Information System (INIS)

    Staat, H.; Korte, E.H.; Lampen, P.

    1989-01-01

    Characterisation in situ for coatings and other surface layers is generally favourable, but a prerequisite for precious items such as art objects. In infrared spectroscopy only reflection techniques are applicable here. However for attenuated total reflection (ATR) it is difficult to obtain the necessary optical contact of the crystal with the sample, when the latter is not perfectly plane or flexible. The measurement of diffuse reflectance demands a scattering sample and usually the reflectance is very poor. Therefore in most cases one is left with regular reflectance. Such spectra consist of dispersion-like feature instead of bands impeding their interpretation in the way the analyst is used to. Furthermore for computer search in common spectral libraries compiled from transmittance or absorbance spectra a transformation of the reflectance spectra is needed. The correct conversion is based on the Kramers-Kronig transformation. This somewhat time - consuming procedure can be speeded up by using appropriate approximations. A coarser conversion may be obtained from the first derivative of the reflectance spectrum which resembles the second derivative of a transmittance spectrum. The resulting distorted spectra can still be used successfully for the search in peak table libraries. Experiences with both transformations are presented. (author)

  11. The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues

    International Nuclear Information System (INIS)

    Groessle, Robin

    2015-01-01

    The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

  12. From pirazoloquinolines to annulated azulene dyes: UV-VIS spectroscopy and quantum chemical study

    International Nuclear Information System (INIS)

    Gasiorski, P.; Danel, K.S.; Matusiewicz, M.; Uchacz, T.; Kityk, A.V.

    2010-01-01

    Paper reports UV-Vis absorption and photoluminescence spectra of 6-R derivatives (R=CH 3 , O-CH 3 , C(C 6 H 5 ) 3 , C 6 H 5 -N-C 10 H 7 ) of 4-(2-chlorophenyl)-1,3-diphenyl-1H-pyrazolo[3,4-b]quinoline, belonging to pyrazoloquinoline (PQ) family, likewise its regioisomeric products 10-R derivatives of 6-phenyl-6H-5,6,7-triazadibenzo[f,h]naphtho[3,2,1-cd]azulene representing cyclized seven-membered annulated azulene (AA) dyes. Cyclization of PQs into AAs is accompanied by a significant red shift of the first optical absorption band. This finding agrees with the results of quantum-chemical calculations performed by means of the semiempirical method PM3. As the solvent polarity rises all the dyes exhibit a blue shift of the first absorption band and a red shift of the fluorescence band. Such opposite trends in solvatochromic behavior have been reproduced within the semiempirical calculations in combination with the Lippert-Mataga dielectric polarization model. Depending on solvent polarity AA dyes emit light in the green, green-yellow or orange range of the visible spectrum what may be of interest for potential luminescent or electroluminescent applications.

  13. Bodipy–C60 triple hydrogen bonding assemblies as heavy atom-free triplet photosensitizers: preparation and study of the singlet/triplet energy transfer† †Electronic supplementary information (ESI) available: Syntheses, structure characterization data, and UV/vis absorption and emission spectra. See DOI: 10.1039/c4sc03865g

    Science.gov (United States)

    Guo, Song; Xu, Liang; Xu, Kejing; Küçüköz, Betül; Karatay, Ahmet; Yaglioglu, Halime Gul; Hayvali, Mustafa; Elmali, Ayhan

    2015-01-01

    Supramolecular triplet photosensitizers based on hydrogen bonding-mediated molecular assemblies were prepared. Three thymine-containing visible light-harvesting Bodipy derivatives (B-1, B-2 and B-3, which show absorption at 505 nm, 630 nm and 593 nm, respectively) were used as H-bonding modules, and 1,6-diaminopyridine-appended C60 was used as the complementary hydrogen bonding module (C-1), in which the C60 part acts as a spin converter for triplet formation. Visible light-harvesting antennae with methylated thymine were prepared as references (B-1-Me, B-2-Me and B-3-Me), which are unable to form strong H-bonds with C-1. Triple H-bonds are formed between each Bodipy antenna (B-1, B-2 and B-3) and the C60 module (C-1). The photophysical properties of the H-bonding assemblies and the reference non-hydrogen bond-forming mixtures were studied using steady state UV/vis absorption spectroscopy, fluorescence emission spectroscopy, electrochemical characterization, and nanosecond transient absorption spectroscopy. Singlet energy transfer from the Bodipy antenna to the C60 module was confirmed by fluorescence quenching studies. The intersystem crossing of the latter produced the triplet excited state. The nanosecond transient absorption spectroscopy showed that the triplet state is either localized on the C60 module (for assembly B-1·C-1), or on the styryl-Bodipy antenna (for assemblies B-2·C-1 and B-3·C-1). Intra-assembly forward–backward (ping-pong) singlet/triplet energy transfer was proposed. In contrast to the H-bonding assemblies, slow triplet energy transfer was observed for the non-hydrogen bonding mixtures. As a proof of concept, these supramolecular assemblies were used as triplet photosensitizers for triplet–triplet annihilation upconversion. PMID:29218142

  14. Study of the reaction between Uranium(III) and Lanthanide oxide by using the UV-VIS spectrophotometer

    International Nuclear Information System (INIS)

    Kim, Tack-Jin; Cho, Young-Hwan; Choi, In-Kyu; Choi, Kwang-Soon; Jee, Kwang-Yong

    2006-01-01

    Recently, ionic melts have become attractive reaction media in many fields. Molten salt based electrochemical processes have been proposed as a promising method for future nuclear programs and more specifically for spent fuel processing. Molten alkaline chloride based melts are considered as a promising reaction media. For this, it is interesting to understand the chemical nature of the actinides and lanthanides in high-temperature melt. Some spectroscopy provides essential information on the exact nature of f-block elements LiCl-KCl melt system. The knowledge on the basic chemical properties of these lanthanide oxides and U(III) in molten salt media is essential for developing suitable processes. However, few studies have been reported until now on the interaction between U metal and lanthanide oxides in LiCl-KCl melt. So, we studied the interaction between U(III) and Ln(III) by using the UV-VIS spectra. UV-vis spectrometry is a strong analytical technique for characterizing chemical species and their behavior in molten salt

  15. UV-Vis reflection spectroscopy under variable angle incidence at the air-liquid interface.

    Science.gov (United States)

    Roldán-Carmona, Cristina; Rubia-Payá, Carlos; Pérez-Morales, Marta; Martín-Romero, María T; Giner-Casares, Juan J; Camacho, Luis

    2014-03-07

    The UV-Vis reflection spectroscopy (UV-Vis-RS) in situ at the air-liquid interface provides information about tilt and aggregation of chromophores in Langmuir monolayers. This information is particularly important given in most cases the chromophore is located at the polar region of the Langmuir monolayer. This region of the Langmuir monolayers has been hardly accessible by other experimental techniques. In spite of its enormous potential, the application of UV-Vis-RS has been limited mainly to reflection measurements under light normal incidence or at lower incidence angles than the Brewster angle. Remarkably, this technique is quite sensitive to the tilt of the chromophores at values of incidence angles close to or larger than the Brewster angle. Therefore, a novel method to obtain the order parameter of the chromophores at the air-liquid interface by using s- and p-polarized radiation at different incidence angles is proposed. This method allowed for the first time the experimental observation of the two components with different polarization properties of a single UV-Vis band at the air-liquid interface. The method of UV-Vis spectroscopy under variable angle incidence is presented as a new tool for obtaining rich detailed information on Langmuir monolayers.

  16. The structural defects and UV-VIS spectral characterization of TiO2 particles doped in the lattice with Cr3+ cations

    International Nuclear Information System (INIS)

    Liu, Z.L.; Cui, Z.L.; Zhang, Z.K.

    2005-01-01

    Titania nanoparticles doped with Cr 3+ (2% relative to molar quantity of titania) were prepared and examined by EDS, HRTEM, XRD, and UV-VIS analysis. HRTEM images showed the detailed atomic arrays and vacancy defects of the doped Titania nanocrystals and revealed that the implanted Cr element existed in titania mainly as Cr 3+ ions which located at the lattice positions of Ti 4+ ions. Compared with pure titania, the UV-VIS spectra of the Cr 3+ doped titania show significantly increased absorbance in visible light region. This indicated that the presence of the Cr 3+ ions affected the lattice structure of titania nanocrystals and plays an reformative role in spectral feature of titania

  17. The UV-VIS optical environment of the shuttle

    Science.gov (United States)

    Torr, M. R.

    1985-01-01

    During the Spacelab 1 shuttle mission, spectroscopic measurements were made of the atmospheric emissions over a broad wavelength range extending from the extreme ultraviolet to the near infrared. Those measurements were made under a variety of vehicle attitude and sunlight conditions. Superimposed on such spectra would be any features associated with the induced vehicle environment and its interaction with solar photons and the ambient neutral atmosphere and plasma. Various anomalies and unexpected features in the spectra from the perspective of possible shuttle-induced origins are discussed. The data indicate a dramatic cleanup of the vehicle environment over the course of the 10-day mission, a strong non-atmospheric red continuum underlying the spectra at night and at large angles to the velocity vector, and a variety of molecular band distributions which are not explained by the present understanding of the atmosphere.

  18. Polarised IR-microscope spectra of guanidinium hydrogensulphate single crystal.

    Science.gov (United States)

    Drozd, M; Baran, J

    2006-07-01

    Polarised IR-microscope spectra of C(NH(2))(3)*HSO(4) small single crystal samples were measured at room temperature. The spectra are discussed on the basis of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the Ocdots, three dots, centeredO distance of 2.603A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polariser angle are described. Detailed assignments for bands derived from stretching and bending modes of sulphate anions and guanidinium cations were performed. The observed intensities of these bands in polarised infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.

  19. Polarized IR-microscope spectra of guanidinium hydrogenselenate single crystal.

    Science.gov (United States)

    Drozd, M; Baran, J

    2005-10-01

    The polarized IR-microscope spectra of C(NH2)3.HSeO4 small single crystal samples were measured at room temperature. The spectra are discussed with the framework of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the O...O distance of 2.616 A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polarizer angle are described. Detailed assignment for bands derived from stretching and bending modes of selenate anions and guanidinium cations were performed. The observed intensities of these bands in polarized infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.

  20. Uranyl oxalate hydrates: structures and IR spectra

    International Nuclear Information System (INIS)

    Giesting, P.A.; Porter, N.J.; Burns, P.C.

    2006-01-01

    The novel compound (UO 2 ) 2 C 2 O 4 (OH) 2 (H 2 O) 2 (UrOx2A) and the previously studied compound UO 2 C 2 O 4 (H 2 O) 3 (UrOx3) have been synthesized by mild hydrothermal methods. Single crystal diffraction data collected at 125 K using MoK α radiation and a CCD-based area detector were used to solve and refine the crystal structures by full-matrix least-squares techniques to agreement indices (UrOx2A, UrOx3) wR 2 = 0.037, 0.049 for all data, and R1 0.015, 0.024 calculated for 1285, 2194 unique reflections respectively. The compound UrOx2A is triclinic, space group P1, Z = 1, a = 5.5353(4), b 6.0866(4), c = 7.7686(6) Aa, α = 85.6410(10) , β = 89.7740(10) , γ = 82.5090(10) , V = 258.74(3) Aa 3 . The compound UrOx3 is monoclinic, space group P2 1 /c, Z = 4, a = 5.5921(4), b = 16.9931(13), c = 9.3594(7) Aa, β = 99.5330(10) , V = 877.11(11) Aa 3 . The structures consist of chains of uranyl pentagonal bipyramids connected by oxalate groups and, in UrOx2A, hydroxyl groups; UrOx2A is also notable for its high (2:1) ratio of uranyl to oxalate groups, higher than any observed in other published structures of uranyl oxalates. The structure determined for UrOx3, previously studied by Jayadevan and Chackraburtty (1972); Mikhailov et al. (1999) is in agreement with the previous results; however, the increased precision of the present low-temperature structure refinement allows for the assignment of H atom positions based on the difference Fourier map of electron density. The infrared spectra of these two materials collected at room temperature are also presented and compared with previous work on uranyl oxalate systems. (orig.)

  1. Ultrafast infrared and UV-vis studies of the photochemistry of methoxycarbonylphenyl azides in solution.

    Science.gov (United States)

    Xue, Jiadan; Luk, Hoi Ling; Eswaran, S V; Hadad, Christopher M; Platz, Matthew S

    2012-06-07

    The photochemistry of 4-methoxycarbonylphenyl azide (2a), 2-methoxycarbonylphenyl azide (3a), and 2-methoxy-6-methoxycarbonylphenyl azide (4a) were studied by ultrafast time-resolved infrared (IR) and UV-vis spectroscopies in solution. Singlet nitrenes and ketenimines were observed and characterized for all three azides. Isoxazole species 3g and 4g are generated after photolysis of 3a and 4a, respectively, in acetonitrile. Triplet nitrene 4e formation correlated with the decay of singlet nitrene 4b. The presence of water does not change the chemistry or kinetics of singlet nitrenes 2b and 3b, but leads to protonation of 4b to produce nitrenium ion 4f. Singlet nitrenes 2b and 3b have lifetimes of 2 ns and 400 ps, respectively, in solution at ambient temperature. The singlet nitrene 4b in acetonitrile has a lifetime of about 800 ps, and reacts with water with a rate constant of 1.9 × 10(8) L·mol(-1)·s(-1) at room temperature. These results indicate that a methoxycarbonyl group at either the para or ortho positions has little influence on the ISC rate, but that the presence of a 2-methoxy group dramatically accelerates the ISC rate relative to the unsubstituted phenylnitrene. An ortho-methoxy group highly stabilizes the corresponding nitrenium ion and favors its formation in aqueous solvents. This substituent has little influence on the ring-expansion rate. These results are consistent with theoretical calculations for the various intermediates and their transition states. Cyclization from the nitrene to the azirine intermediate is favored to proceed toward the electron-deficient ester group; however, the higher energy barrier is the ring-opening process, that is, azirine to ketenimine formation, rendering the formation of the ester-ketenimine (4d') to be less favorable than the isomeric MeO-ketenimine (4d).

  2. Self-assembly of nitrogen-doped carbon nanoparticles: a new ratiometric UV-vis optical sensor for the highly sensitive and selective detection of Hg(2+) in aqueous solution.

    Science.gov (United States)

    Ruan, Yudi; Wu, Lie; Jiang, Xiue

    2016-05-23

    Water-soluble nitrogen-doped carbon nanoparticles (N-CNPs) prepared by the one-step hydrothermal treatment of uric acid were found to show ratiometric changes in their UV-vis spectra due to Hg(2+)-mediated self-assembly. For the first time, such a property was developed into a UV-vis optical sensor for detecting Hg(2+) in aqueous solutions with high sensitively and selectively (detection limit = 1.4 nM). More importantly, this novel sensor exhibits a higher linear sensitivity over a wider concentration range compared with the fluorescence sensor based on the same N-CNPs. This work opens an exciting new avenue to explore the use of carbon nanoparticles in constructing UV-vis optical sensors for the detection of metal ions and the use of carbon nanoparticles as a new building block to self-assemble into superlattices.

  3. Investigation of IR absorption spectra of oral cavity bacteria

    Science.gov (United States)

    Belikov, Andrei V.; Altshuler, Gregory B.; Moroz, Boris T.; Pavlovskaya, Irina V.

    1996-12-01

    The results of comparative investigation for IR and visual absorption spectra of oral cavity bacteria are represented by this paper. There are also shown the main differences in absorption spectra of such pure bacteria cultures as : E- coli, Candida, Staph, Epidermidis, and absorption spectra of bacteria colonies cultured in tooth root canals suspected to harbour several endodontical problems. The results of experimental research targeted to investigate an effect of such combined YAG:Nd and YAG:Cr; Tm; Ho laser parameters like: wavelength, energy density, average power and etc., to oral cavity bacteria deactivation are given finally.

  4. A new on-axis micro-spectrophotometer for combining Raman, fluorescence and UV/Vis absorption spectroscopy with macromolecular crystallography at the Swiss Light Source

    International Nuclear Information System (INIS)

    Pompidor, Guillaume; Dworkowski, Florian S. N.; Thominet, Vincent; Schulze-Briese, Clemens; Fuchs, Martin R.

    2013-01-01

    The new version MS2 of the in situ on-axis micro-spectrophotometer at the macromolecular crystallography beamline X10SA of the Swiss Light Source supports the concurrent acquisition of Raman, resonance Raman, fluorescence and UV/Vis absorption spectra along with diffraction data. The combination of X-ray diffraction experiments with optical methods such as Raman, UV/Vis absorption and fluorescence spectroscopy greatly enhances and complements the specificity of the obtained information. The upgraded version of the in situ on-axis micro-spectrophotometer, MS2, at the macromolecular crystallography beamline X10SA of the Swiss Light Source is presented. The instrument newly supports Raman and resonance Raman spectroscopy, in addition to the previously available UV/Vis absorption and fluorescence modes. With the recent upgrades of the spectral bandwidth, instrument stability, detection efficiency and control software, the application range of the instrument and its ease of operation were greatly improved. Its on-axis geometry with collinear X-ray and optical axes to ensure optimal control of the overlap of sample volumes probed by each technique is still unique amongst comparable facilities worldwide and the instrument has now been in general user operation for over two years

  5. Reaction pathways of proton transfer in hydrogen-bonded phenol-carboxylate complexes explored by combined UV-vis and NMR spectroscopy.

    Science.gov (United States)

    Koeppe, Benjamin; Tolstoy, Peter M; Limbach, Hans-Heinrich

    2011-05-25

    Combined low-temperature NMR/UV-vis spectroscopy (UVNMR), where optical and NMR spectra are measured in the NMR spectrometer under the same conditions, has been set up and applied to the study of H-bonded anions A··H··X(-) (AH = 1-(13)C-2-chloro-4-nitrophenol, X(-) = 15 carboxylic acid anions, 5 phenolates, Cl(-), Br(-), I(-), and BF(4)(-)). In this series, H is shifted from A to X, modeling the proton-transfer pathway. The (1)H and (13)C chemical shifts and the H/D isotope effects on the latter provide information about averaged H-bond geometries. At the same time, red shifts of the π-π* UV-vis absorption bands are observed which correlate with the averaged H-bond geometries. However, on the UV-vis time scale, different tautomeric states and solvent configurations are in slow exchange. The combined data sets indicate that the proton transfer starts with a H-bond compression and a displacement of the proton toward the H-bond center, involving single-well configurations A-H···X(-). In the strong H-bond regime, coexisting tautomers A··H···X(-) and A(-)···H··X are observed by UV. Their geometries and statistical weights change continuously when the basicity of X(-) is increased. Finally, again a series of single-well structures of the type A(-)···H-X is observed. Interestingly, the UV-vis absorption bands are broadened inhomogeneously because of a distribution of H-bond geometries arising from different solvent configurations.

  6. Enzyme Characterization in Microreactors by UV-Vis Spectroscopy

    DEFF Research Database (Denmark)

    Ringborg, Rolf Hoffmeyer; Krühne, Ulrich; Woodley, John

    for selection can at this point be improved by characterization of the enzyme performance where also inhibition and toxicity effects are taken into account. Enzyme characterization is here defined as the effect on initial rate of reaction with respect to pH, enzyme, substrate, co-substrate, product and co......-product concentration [2]. From this investigation, it will be possible to determine whether the enzyme meets the criteria for process requirements or not. The development of the process will determine the requirements and this can also reach a state of maturity that resolves obstacles, lowers criteria and paves......, as the enzyme resource is scarce at this point of development. In the case where the reaction operates with UV active components, UV can be used to detect compounds with high sensitivity supplemented by multivariate data analysis. The spectra are here decorrelated and regressed to yield concentrations...

  7. UV/Vis and NIR Light-Responsive Spiropyran Self-Assembled Monolayers

    NARCIS (Netherlands)

    Ivashenko, Oleksii; Herpt, Jochem T. van; Feringa, Ben L.; Rudolf, Petra; Browne, Wesley R.

    2013-01-01

    Self-assembled monolayers of a 6-nitro BIPS spiropyran (SP) modified with a disulfide-terminated aliphatic chain were prepared on polycrystalline gold surfaces and characterized by UV/vis absorption, surface-enhanced Raman scattering (SEAS), and X-ray photoelectron spectroscopies (XPS). The SAMs

  8. Instrumental Analysis in the High School Classroom: UV-Vis Spectroscopy

    Science.gov (United States)

    Erhardt, Walt

    2007-01-01

    Note is presented on the standard lab from a second year chemistry course. The lab "Determining which of the Seven FD&C Food-Approved Dyes are Used in Making Green Skittles", familiarizes students with the operation of the CHEM2000 UV-Vis spectrophorometer.

  9. In situ UV-Vis spectroscopy in gas-liquid-solid systems

    NARCIS (Netherlands)

    Stemmet, C.P.; Schouten, J.C.; Nijhuis, T.A.

    2010-01-01

    This paper presents the use of ultraviolet-visible spectroscopy (UV-Vis) spectroscopy in a slurry of particles, a packed bubble column, and a trickle bed to assess the changes in the state of an active component on the surface of the solid support. As a model system, insoluble pH indicators

  10. Sequential capillary electrophoresis analysis using optically gated sample injection and UV/vis detection.

    Science.gov (United States)

    Liu, Xiaoxia; Tian, Miaomiao; Camara, Mohamed Amara; Guo, Liping; Yang, Li

    2015-10-01

    We present sequential CE analysis of amino acids and L-asparaginase-catalyzed enzyme reaction, by combing the on-line derivatization, optically gated (OG) injection and commercial-available UV-Vis detection. Various experimental conditions for sequential OG-UV/vis CE analysis were investigated and optimized by analyzing a standard mixture of amino acids. High reproducibility of the sequential CE analysis was demonstrated with RSD values (n = 20) of 2.23, 2.57, and 0.70% for peak heights, peak areas, and migration times, respectively, and the LOD of 5.0 μM (for asparagine) and 2.0 μM (for aspartic acid) were obtained. With the application of the OG-UV/vis CE analysis, sequential online CE enzyme assay of L-asparaginase-catalyzed enzyme reaction was carried out by automatically and continuously monitoring the substrate consumption and the product formation every 12 s from the beginning to the end of the reaction. The Michaelis constants for the reaction were obtained and were found to be in good agreement with the results of traditional off-line enzyme assays. The study demonstrated the feasibility and reliability of integrating the OG injection with UV/vis detection for sequential online CE analysis, which could be of potential value for online monitoring various chemical reaction and bioprocesses. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Instrumentation: Photodiode Array Detectors in UV-VIS Spectroscopy. Part II.

    Science.gov (United States)

    Jones, Dianna G.

    1985-01-01

    A previous part (Analytical Chemistry; v57 n9 p1057A) discussed the theoretical aspects of diode ultraviolet-visual (UV-VIS) spectroscopy. This part describes the applications of diode arrays in analytical chemistry, also considering spectroelectrochemistry, high performance liquid chromatography (HPLC), HPLC data processing, stopped flow, and…

  12. Robotic UV-Vis apparatus for long-term characterization of drug release from nanochannels

    International Nuclear Information System (INIS)

    Geninatti, T; Grattoni, A; Small, E

    2014-01-01

    Reliable monitoring of the kinetics of molecular release from drug delivery devices is crucial for their therapeutic success. Commercially available UV-Vis spectrophotometers provide reliable quantification of analyte concentrations directly correlated to the absorbance of fluids. However, they are not suitable for long-term measurements requiring high frequency of sampling from a large number of replicates and continuous fluid mixing, all of which are necessary for evaluation of drug delivery devices. To address this need, we developed a novel robotic apparatus serially connected to a commercial UV-Vis spectrophotometer. The robotic apparatus enables us to automatically and reliably acquire long-term data for up to 48 samples with high frequency of measurements and independent magnetic stirring. We equipped the robotic apparatus with independent connectors that allowed us to apply an electric potential to each sample for electrokinetic studies. The apparatus repeatability and accuracy was demonstrated in comparison to a commercial UV-Vis spectrophotometer. The system was successfully employed to characterize the diffusion kinetics of acetone and doxorubicin through nanochannel membranes (nDS) designed for long-term drug delivery. Dendritic fullerene 1 was used to show that the robotic apparatus routes the electric potential to nanochannel membranes enabling us to investigate the actively controlled release of molecules. Our results demonstrate that the robotic apparatus could widely broaden the range of applications of UV-Vis spectrophotometry, especially in the case of large sample processing and for long-term diffusive and electrokinetic studies in drug delivery. (technical design note)

  13. Využití UV/VIS spektrofotometrie pro stanovení diklofenaku

    Czech Academy of Sciences Publication Activity Database

    Čapka, Lukáš; Zlámalová Gargošová, H.; Vávrová, M.; Urbánková, L.

    2013-01-01

    Roč. 107, č. 7 (2013), s. 550-554 ISSN 0009-2770 Institutional support: RVO:68081715 Keywords : diclofenac * UV-VIS spectrophotometry * environment * fate * pharmaceutical residues Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 0.196, year: 2013

  14. Spectral Estimation of UV-Vis Absorbance Time Series for Water Quality Monitoring

    Directory of Open Access Journals (Sweden)

    Leonardo Plazas-Nossa

    2017-05-01

    Full Text Available Context: Signals recorded as multivariate time series by UV-Vis absorbance captors installed in urban sewer systems, can be non-stationary, yielding complications in the analysis of water quality monitoring. This work proposes to perform spectral estimation using the Box-Cox transformation and differentiation in order to obtain stationary multivariate time series in a wide sense. Additionally, Principal Component Analysis (PCA is applied to reduce their dimensionality. Method: Three different UV-Vis absorbance time series for different Colombian locations were studied: (i El-Salitre Wastewater Treatment Plant (WWTP in Bogotá; (ii Gibraltar Pumping Station (GPS in Bogotá; and (iii San-Fernando WWTP in Itagüí. Each UV-Vis absorbance time series had equal sample number (5705. The esti-mation of the spectral power density is obtained using the average of modified periodograms with rectangular window and an overlap of 50%, with the 20 most important harmonics from the Discrete Fourier Transform (DFT and Inverse Fast Fourier Transform (IFFT. Results: Absorbance time series dimensionality reduction using PCA, resulted in 6, 8 and 7 principal components for each study site respectively, altogether explaining more than 97% of their variability. Values of differences below 30% for the UV range were obtained for the three study sites, while for the visible range the maximum differences obtained were: (i 35% for El-Salitre WWTP; (ii 61% for GPS; and (iii 75% for San-Fernando WWTP. Conclusions: The Box-Cox transformation and the differentiation process applied to the UV-Vis absorbance time series for the study sites (El-Salitre, GPS and San-Fernando, allowed to reduce variance and to eliminate ten-dency of the time series. A pre-processing of UV-Vis absorbance time series is recommended to detect and remove outliers and then apply the proposed process for spectral estimation. Language: Spanish.

  15. The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues; Das TApIR Experiment IR-Absorptionsspektren fluessiger Wasserstoffisotopologe

    Energy Technology Data Exchange (ETDEWEB)

    Groessle, Robin

    2015-11-27

    The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

  16. Detection of Outliers and Imputing of Missing Values for Water Quality UV-VIS Absorbance Time Series

    Directory of Open Access Journals (Sweden)

    Leonardo Plazas-Nossa

    2017-01-01

    Full Text Available Context: The UV-Vis absorbance collection using online optical captors for water quality detection may yield outliers and/or missing values. Therefore, data pre-processing is a necessary pre-requisite to monitoring data processing. Thus, the aim of this study is to propose a method that detects and removes outliers as well as fills gaps in time series. Method: Outliers are detected using Winsorising procedure and the application of the Discrete Fourier Transform (DFT and the Inverse of Fast Fourier Transform (IFFT to complete the time series. Together, these tools were used to analyse a case study comprising three sites in Colombia ((i Bogotá D.C. Salitre-WWTP (Waste Water Treatment Plant, influent; (ii Bogotá D.C. Gibraltar Pumping Station (GPS; and, (iii Itagüí, San Fernando-WWTP, influent (Medellín metropolitan area analysed via UV-Vis (Ultraviolet and Visible spectra. Results: Outlier detection with the proposed method obtained promising results when window parameter values are small and self-similar, despite that the three time series exhibited different sizes and behaviours. The DFT allowed to process different length gaps having missing values. To assess the validity of the proposed method, continuous subsets (a section of the absorbance time series without outlier or missing values were removed from the original time series obtaining an average 12% error rate in the three testing time series. Conclusions: The application of the DFT and the IFFT, using the 10% most important harmonics of useful values, can be useful for its later use in different applications, specifically for time series of water quality and quantity in urban sewer systems. One potential application would be the analysis of dry weather interesting to rain events, a feat achieved by detecting values that correspond to unusual behaviour in a time series. Additionally, the result hints at the potential of the method in correcting other hydrologic time series.

  17. Unveiling the Aggregation of Lycopene in Vitro and in Vivo: UV-Vis, Resonance Raman, and Raman Imaging Studies.

    Science.gov (United States)

    Ishigaki, Mika; Meksiarun, Phiranuphon; Kitahama, Yasutaka; Zhang, Leilei; Hashimoto, Hideki; Genkawa, Takuma; Ozaki, Yukihiro

    2017-08-31

    The present study investigates the structure of lycopene aggregates both in vitro and in vivo using ultraviolet-visible (UV-vis) and Raman spectroscopies. The electronic absorption bands of the J- and H-aggregates in vitro shift to lower and higher energies, respectively, compared to that of the lycopene monomer. Along with these results, the frequencies of the ν 1 Raman bands were shifted to lower and higher frequencies, respectively. By plotting the frequencies of the ν 1 Raman band against the S 0 → S 2 transition energy, a linear relationship between the data set with different aggregation conformations can be obtained. Therefore, the band positions depending on the different conformations can be explained based on the idea that the effective conjugated C═C chain lengths within lycopene molecules are different due to the environmental effect (site-shift effect) caused by the aggregation conformation. Applying this knowledge to the in vivo measurement of a tomato fruit sample, the relationship between the aggregation conformation of lycopene and the spectral patterns observed in the UV-vis as well as Raman spectra in different parts of tomato fruits was discussed in detail. The results showed that the concentration of lycopene (particularly that of the J-aggregate) specifically increased, whereas that of chlorophyll decreased, with ripening. Furthermore, Raman imaging indicated that lycopene with different aggregate conformations was distributed inhomogeneously, even within one sample. The layer formation in tomato tissues with high concentrations of J- and H-aggregates was successfully visualized. In this manner, the presence of lycopene distributions with different aggregate conformations was unveiled in vivo.

  18. Assessing Pearl Quality Using Reflectance UV-Vis Spectroscopy: Does the Same Donor Produce Consistent Pearl Quality?

    Directory of Open Access Journals (Sweden)

    Paul C. Southgate

    2010-09-01

    Full Text Available Two groups of commercial quality (“acceptable” pearls produced using two donors, and a group of “acceptable” pearls from other donors were analyzed using reflectance UV-Vis spectrophotometry. Three pearls with different colors produced by the same donor showed different absorption spectra. Cream and gold colored pearls showed a wide absorption from 320 to about 460 nm, while there was just slight reflectance around 400 nm by the white pearl with a pink overtone. Cream and gold pearls reached a reflectance peak at 560 to 590 nm, while the white pearl with pink overtone showed slightly wider absorption in this region. Both cream and gold pearls showed an absorption peak after the reflectance peak, at about 700 nm for the cream pearl and 750 nm for the gold pearl. Two other pearls produced by the same donor (white with cream overtone and cream with various overtones showed similar spectra, which differed in their intensity. One of these pearls had very high lustre and its spectrum showed a much higher percentage reflectance than the second pearl with inferior lustre. This result may indicate that reflectance is a useful quantitative indicator of pearl lustre. The spectra of two white pearls resulting from different donors with the same color nacre (silver showed a reflectance at 260 nm, followed by absorption at 280 nm and another reflectance peak at 340 nm. After this peak the spectra for these pearls remained flat until a slight absorption peak around 700 nm. Throughout the visible region, all white pearls used in this study showed similar reflectance spectra although there were differences in reflectance intensity. Unlike the spectral results from white pearls, the results from yellow and gold pearls varied according to color saturation of the pearl. The results of this study show that similarities between absorption and reflectance spectra of cultured pearls resulting from the same saibo donor are negligible and could not be detected

  19. P 8: Table-top instrumentation for time-resolved luminescence spectroscopy of solids excited by soft X-ray from a laser induced plasma source and/or UV-VIS laser

    International Nuclear Information System (INIS)

    Bruza, P.; Fidler, V.; Nikl, M.

    2010-01-01

    The design and use of a novel, table-top UV-VIS luminescence spectrometer with two excitation sources is described: a soft X-ray/XUV pulse excitation from the laser-produced plasma in gas puff target of about 4 ns duration, and a conventional N 2 pulse laser excitation at 337 nm (or any other UV-VIS pulse laser excitation). The XUV plasma source generates photons of either quasi-monochromatic (N target, E = 430 eV) or wide (Ar target, E = 200 ∼ 600 eV) spectral range. A combination of both X-ray/XUV and UV-VIS excitation in one experimental apparatus allows to perform comparative luminescence spectra and kinetics measurements under the same experimental conditions. In order to demonstrate the spectrometer, the UV-VIS luminescence spectra and decay kinetics of cerium doped Lu 3 Al 5 O 12 single crystal (LuAG:Ce) scintillator excited by XUV and UV radiation were acquired. Luminescence of doped Ce 3+ ions was studied under XUV 430 eV excitation from the laser-produced nitrogen plasma, and compared with the luminescence under 337 nm (3,68 eV) UV excitation from nitrogen laser. In the former case the excitation energy is deposited in the LuAG host, while in the latter the 4f-5d transition of Ce 3+ is directly excited. Furthermore, LuAG:Ce single crystals and single crystalline films luminescence decay profiles are compared and discussed. (authors)

  20. Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations.

    Science.gov (United States)

    Hemelsoet, Karen; Qian, Qingyun; De Meyer, Thierry; De Wispelaere, Kristof; De Sterck, Bart; Weckhuysen, Bert M; Waroquier, Michel; Van Speybroeck, Veronique

    2013-12-02

    The optical absorption properties of (poly)aromatic hydrocarbons occluded in a nanoporous environment were investigated by theoretical and experimental methods. The carbonaceous species are an essential part of a working catalyst for the methanol-to-olefins (MTO) process. In situ UV/Vis microscopy measurements on methanol conversion over the acidic solid catalysts H-SAPO-34 and H-SSZ-13 revealed the growth of various broad absorption bands around 400, 480, and 580 nm. The cationic nature of the involved species was determined by interaction of ammonia with the methanol-treated samples. To determine which organic species contribute to the various bands, a systematic series of aromatics was analyzed by means of time-dependent density functional theory (TDDFT) calculations. Static gas-phase simulations revealed the influence of structurally different hydrocarbons on the absorption spectra, whereas the influence of the zeolitic framework was examined by using supramolecular models within a quantum mechanics/molecular mechanics framework. To fully understand the origin of the main absorption peaks, a molecular dynamics (MD) study on the organic species trapped in the inorganic host was essential. During such simulation the flexibility is fully taken into account and the effect on the UV/Vis spectra is determined by performing TDDFT calculations on various snapshots of the MD run. This procedure allows an energy absorption scale to be provided and the various absorption bands determined from in situ UV/Vis spectra to be assigned to structurally different species. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Application of ZnO Nanoparticle as Sulphide Gas Sensor Using UV/VIS/NIR-Spectrophotometer

    International Nuclear Information System (INIS)

    Juliasih, N; Buchari; Noviandri, I

    2017-01-01

    The nanoparticle of metal oxides has great unique characteristics that applicable to the wide industrial as sensors and catalysts for reducing environmental pollution. Sulphide gas monitors and detectors are required for assessing safety aspects, due to its toxicity level. A thin film of ZnO as the sulphide gas sensor was synthesised by the simple method of chemical liquid deposition with variation of annealing temperature from 200 ºC to 500 ºC, and characterised by Scanning Electron Microscope (SEM), X-Ray Diffraction (XRD), and UV/VIS/NIR-Spectrophotometer. Characterization studies showed nanoparticle size from the range 62 – 92 nm of diameters. The application this ZnO thin film to sulfide gas, detected by UV/VIS/NIR Spectrophotometer with diffuse reflectance, showed specific chemical reaction by the shifting of maximum % Reflectance peak. The gas sensing using this method is applicable at room. (paper)

  2. UV-Vis as quantification tool for solubilized lignin following a single-shot steam process.

    Science.gov (United States)

    Lee, Roland A; Bédard, Charles; Berberi, Véronique; Beauchet, Romain; Lavoie, Jean-Michel

    2013-09-01

    In this short communication, UV/Vis was used as an analytical tool for the quantification of lignin concentrations in aqueous mediums. A significant correlation was determined between absorbance and concentration of lignin in solution. For this study, lignin was produced from different types of biomasses (willow, aspen, softwood, canary grass and hemp) using steam processes. Quantification was performed at 212, 225, 237, 270, 280 and 287 nm. UV-Vis quantification of lignin was found suitable for different types of biomass making this a timesaving analytical system that could lead to uses as Process Analytical Tool (PAT) in biorefineries utilizing steam processes or comparable approaches. Copyright © 2013 Elsevier Ltd. All rights reserved.

  3. UV/Vis visible optical waveguides fabricated using organic-inorganic nanocomposite layers.

    Science.gov (United States)

    Simone, Giuseppina; Perozziello, Gerardo

    2011-03-01

    Nanocomposite layers based on silica nanoparticles and a methacrylate matrix are synthesized by a solvent-free process and characterized in order to realize UV/Vis transparent optical waveguides. Chemical functionalization of the silica nanoparticles permits to interface the polymers and the silica. The refractive index, roughness and wettability and the machinability of the layers can be tuned changing the silica nanoparticle concentration and chemical modification of the surface of the nanoparticles. The optical transparency of the layers is affected by the nanoparticles organization between the organic chains, while it increased proportionally with respect to silica concentration. Nanocomposite layers with a concentration of 40 wt% in silica reached UV transparency for a wavelength of 250 nm. UV/Vis transparent waveguides were micromilled through nanocomposite layers and characterized. Propagation losses were measured to be around 1 dB cm(-1) at a wavelength of 350 nm.

  4. UV-Vis Ratiometric Resonance Synchronous Spectroscopy for Determination of Nanoparticle and Molecular Optical Cross Sections.

    Science.gov (United States)

    Nettles, Charles B; Zhou, Yadong; Zou, Shengli; Zhang, Dongmao

    2016-03-01

    Demonstrated herein is a UV-vis Ratiometric Resonance Synchronous Spectroscopic (R2S2, pronounced as "R-two-S-two" for simplicity) technique where the R2S2 spectrum is obtained by dividing the resonance synchronous spectrum of a NP-containing solution by the solvent resonance synchronous spectrum. Combined with conventional UV-vis measurements, this R2S2 method enables experimental quantification of the absolute optical cross sections for a wide range of molecular and nanoparticle (NP) materials that range optically from pure photon absorbers or scatterers to simultaneous photon absorbers and scatterers, simultaneous photon absorbers and emitters, and all the way to simultaneous photon absorbers, scatterers, and emitters in the UV-vis wavelength region. Example applications of this R2S2 method were demonstrated for quantifying the Rayleigh scattering cross sections of solvents including water and toluene, absorption and resonance light scattering cross sections for plasmonic gold nanoparticles, and absorption, scattering, and on-resonance fluorescence cross sections for semiconductor quantum dots (Qdots). On-resonance fluorescence quantum yields were quantified for the model molecular fluorophore Eosin Y and fluorescent Qdots CdSe and CdSe/ZnS. The insights and methodology presented in this work should be of broad significance in physical and biological science research that involves photon/matter interactions.

  5. Detection Limits of DLS and UV-Vis Spectroscopy in Characterization of Polydisperse Nanoparticles Colloids

    Directory of Open Access Journals (Sweden)

    Emilia Tomaszewska

    2013-01-01

    Full Text Available Dynamic light scattering is a method that depends on the interaction of light with particles. This method can be used for measurements of narrow particle size distributions especially in the range of 2–500 nm. Sample polydispersity can distort the results, and we could not see the real populations of particles because big particles presented in the sample can screen smaller ones. Although the theory and mathematical basics of DLS technique are already well known, little has been done to determine its limits experimentally. The size and size distribution of artificially prepared polydisperse silver nanoparticles (NPs colloids were studied using dynamic light scattering (DLS and ultraviolet-visible (UV-Vis spectroscopy. Polydisperse colloids were prepared based on the mixture of chemically synthesized monodisperse colloids well characterized by atomic force microscopy (AFM, transmission electron microscopy (TEM, DLS, and UV-Vis spectroscopy. Analysis of the DLS results obtained for polydisperse colloids reveals that several percent of the volume content of bigger NPs could screen completely the presence of smaller ones. The presented results could be extremely important from nanoparticles metrology point of view and should help to understand experimental data especially for the one who works with DLS and/or UV-Vis only.

  6. UV-vis spectroscopy and colorimetric models for detecting anthocyanin-metal complexes in plants: An overview of in vitro and in vivo techniques.

    Science.gov (United States)

    Fedenko, Volodymyr S; Shemet, Sergiy A; Landi, Marco

    2017-05-01

    Although anthocyanin (ACN) biosynthesis is one of the best studied pathways of secondary metabolism in plants, the possible physiological and ecological role(s) of these pigments continue to intrigue scientists. Like other dihydroxy B-ring substituted flavonoids, ACNs have an ability to bind metal and metalloid ions, a property that has been exploited for a variety of purposes. For example, the metal binding ability may be used to stabilize ACNs from plant food sources, or to modify their colors for using them as food colorants. The complexation of metals with cyanidin derivatives can also be used as a simple, sensitive, cheap, and rapid method for determination concentrations of several metals in biological and environmental samples using UV-vis spectroscopy. Far less information is available on the ecological significance of ACN-metal complexes in plant-environment interactions. Metalloanthocyanins (protocyanin, nemophilin, commelinin, protodelphin, cyanosalvianin) are involved in the copigmentation phenomenon that leads to blue-pigmented petals, which may facilitate specific plant-pollinator interactions. ACN-metal formation and compartmentation into the vacuole has also been proposed to be part of an orchestrated detoxification mechanism in plants which experience metal/metalloid excess. However, investigations into ACN-metal interactions in plant biology may be limited because of the complexity of the analytical techniques required. To address this concern, here we describe simple methods for the detection of ACN-metal both in vitro and in vivo using UV-vis spectroscopy and colorimetric models. In particular, the use of UV-vis spectra, difference absorption spectra, and colorimetry techniques will be described for in vitro determination of ACN-metal features, whereas reflectance spectroscopy and colorimetric parameters related to CIE L * a * b * and CIE XYZ systems will be detailed for in vivo analyses. In this way, we hope to make this high-informative tool

  7. Mid-IR spectra of different conformers of phenylalanine in the gas phase

    NARCIS (Netherlands)

    von Helden, G.; Compagnon, I.; Blom, M. N.; Frankowski, M.; Erlekam, U.; Oomens, J.; Brauer, B.; Gerber, R. B.; Meijer, G.

    2008-01-01

    The experimental mid- and far-IR spectra of six conformers of phenylalanine in the gas phase are presented. The experimental spectra are compared to spectra calculated at the B3LYP and at the MP2 level. The differences between B3LYP and MP2 IR spectra are found to be small. The agreement between

  8. Using UV-VIS spectrophotometry for determining ecotoxicity of selected non-steroidal anti-inflammatory drugs

    Czech Academy of Sciences Publication Activity Database

    Čapka, Lukáš; Zlámalová Gargošová, H.; Vávrová, M.

    2015-01-01

    Roč. 24, 12C (2015), s. 4758-4762 ISSN 1018-4619 Institutional support: RVO:68081715 Keywords : ecotoxicity * NSAIDs * UV-VIS spectrophotometry Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 0.372, year: 2015

  9. IR, 1H-NMR, UV-Vis AND THERMAL STUDIES ON THE ...

    African Journals Online (AJOL)

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    1Department of Chemistry, Faculty of Science, Port Said University, Port Said ... The general chemical structure of Rhodamine 6G donor and acceptors are given in .... atom of the -NH group is involved in the complexation process between ...

  10. IR, 1H-NMR, UV-Vis AND THERMAL STUDIES ON THE ...

    African Journals Online (AJOL)

    Preferred Customer

    Charge-transfer complexes using organic species are intensively studied [6, .... 1242 ms. 1698 s. 1647 s. 1608 vs. 1530 s. 1501 s. 1446 mw. 1364 s. 1318 vs .... thermal decomposition process of Rh6G/iodine complex is non-spontaneous, i.e..

  11. Combination of UV-vis spectroscopy and chemometrics to understand protein-nanomaterial conjugate: a case study on human serum albumin and gold nanoparticles.

    Science.gov (United States)

    Wang, Yong; Ni, Yongnian

    2014-02-01

    Study of the interactions between proteins and nanomaterials is of great importance for understanding of protein nanoconjugate. In this work, we choose human serum albumin (HSA) and citrate-capped gold nanoparticles (AuNPs) as a model of protein and nanomaterial, and combine UV-vis spectroscopy with multivariate curve resolution by an alternating least squares (MCR-ALS) algorithm to present a new and efficient method for comparatively comprehensive study of evolution of protein nanoconjugate. UV-vis spectroscopy coupled with MCR-ALS allows qualitative and quantitative extraction of the distribution diagrams, spectra and kinetic profiles of absorbing pure species (AuNPs and AuNPs-HSA conjugate are herein identified) and undetectable species (HSA) from spectral data. The response profiles recovered are converted into the desired thermodynamic, kinetic and structural parameters describing the protein nanoconjugate evolution. Analysis of these parameters for the system gives evidence that HSA molecules are very likely to be attached to AuNPs surface predominantly as a flat monolayer to form a stable AuNPs-HSA conjugate with a core-shell structure, and the binding process takes place mainly through electrostatic and hydrogen-bond interactions between the positively amino acid residues of HSA and the negatively carboxyl group of citrate on AuNPs surface. The results obtained are verified by transmission electron microscopy, zeta potential, circular dichroism spectroscopy and Fourier transform infrared spectroscopy, showing the potential of UV-vis spectroscopy for study of evolution of protein nanoconjugate. In parallel, concentration evolutions of pure species resolved by MCR-ALS are used to construct a sensitive spectroscopic biosensor for HSA with a linear range from 1.8 nM to 28.1 nM and a detection limit of 0.8 nM. © 2013 Published by Elsevier B.V.

  12. Adsorption characteristics of Au nanoparticles onto poly(4-vinylpyridine) surface revealed by QCM, AFM, UV/vis, and Raman scattering spectroscopy.

    Science.gov (United States)

    Kim, Kwan; Ryoo, Hyunwoo; Lee, Yoon Mi; Shin, Kuan Soo

    2010-02-15

    In this work, we report that the adsorption and aggregation processes of Au nanoparticles on a polymer surface can be monitored by means of surface-enhanced Raman scattering (SERS) spectroscopy. Specifically, we were able to analyze the adsorption process of citrate-stabilized Au nanoparticles onto a film of poly(4-vinylpyridine) (P4VP) by taking a series of SERS spectra, during the self-assembly of Au nanoparticles onto the polymer film. In order to better analyze the SERS spectra, we separately conducted quartz crystal microbalance (QCM), UV/vis spectroscopy, and atomic force microscope (AFM) measurements. The adsorption kinetics revealed by QCM under the in situ conditions was in fair agreement with that determined by the ex situ AFM measurement. The number of Au nanoparticles adsorbed on P4VP increased almost linearly with time: 265 Au nanoparticles per 1microm(2) were adsorbed on the P4VP film after 6h of immersion. The SERS signal measured in the ex situ condition showed a more rapid increase than that of QCM; however, its increasing pattern was quite similar to that of UV/vis absorbance at longer wavelengths, suggesting that Au nanoparticles actually became agglomerated on P4VP. Copyright 2009 Elsevier Inc. All rights reserved.

  13. Mid-IR Spectra of Refractory Minerals Relevant to Comets

    Science.gov (United States)

    Jauhari, Shekeab

    2008-09-01

    On 4 July 2005 the Spitzer Space Telescope obtained mid-IR ( 5-40 µm) spectra of the ejecta from the hypervelocity impact of the Deep Impact projectile with comet 9P/Tempel 1. Spectral modeling demonstrates that there are abundant minerals present in the ejecta including Ca/Fe/Mg-rich silicates, carbonates, phyllosilicates, water ice, amorphous carbon, and sulfides [1]. However, precise mineralogical identifications are hampered by the lack of comprehensive 5 - 40 µm spectral measurements of the emissivity for a broad compositional range of these materials. Here, we present our initial results for 2 - 50 µm transmission spectra and absorption constants for materials relevant to comets, including pyrrhotite, pyrite, and several phyllosilicate (clay) minerals. Measuring the transmission of materials over the full spectral range sensitive by Spitzer requires grinding the minerals into submicron powders and then mixing them with KBr (for the 1-25 um region) and polyethylene (16-50 um region) to form pellets. Transmission measurements of sub-micron sulfides are particularly difficult to obtain because the minerals oxidize rapidly upon grinding and subsequent handling unless special care is taken. A detailed description of our sample preparation and measurement technique will be provided to assist other researchers in their attempts to acquire similar spectra. References: [1] Lisse, C.M. et al., Science 313, 635 - 640 (2006)

  14. Oligophenylenevinylenes in spatially confined nanochannels: Monitoring intermolecular interactions by UV/Vis and Raman spectroscopy

    DEFF Research Database (Denmark)

    Aloshyna, Mariya; Medina, Begona Milian; Poulsen, Lars

    2008-01-01

    -guest interactions are elucidated by UV/Vis and Raman spectroscopy. The impact of the local environment of the chromophore on the optical and photophysical properties is discussed in light of quantum-chemical calculations. In stark contrast to thin films where preferential side-by-side orientation leads to quenching...... of photoluminescence (PL) via non-emissive traps, the ICs are found to be attractive materials for opto-electronic applications: they offer high chromophore concentrations, but at the same time behave as quasi-isolated entities of tightly packed, well-oriented objects with high PL quantum yields and the possibility...

  15. XRD, lead equivalent and UV-VIS properties study of Ce and Pr lead silicate glasses

    International Nuclear Information System (INIS)

    Alias, Nor Hayati; Abdullah, Wan Shafie Wan; Isa, Norriza Mohd; Isa, Muhammad Jamal Md; Zali, Nurazila Mat; Abdullah, Nuhaslinda Ee; Muhammad, Azali

    2014-01-01

    In this work, Cerium (Ce) and Praseodymium (Pr) containing lead silicate glasses were produced with 2 different molar ratios low (0.2 wt%) and high (0.4wt%). These types of glasses can satisfy the characteristics required for radiation shielding glasses and minimize the lead composition in glass. The radiation shielding properties of the synthesized glasses is explained in the form of lead equivalent study. The XRD diffraction and UV-VIS analysis were performed to observe the structural changes of the synthesis glasses at 1.5 Gy gamma radiation exposures

  16. Photochemistry of polycyclic aromatic hydrocarbons in cosmic water ice. II. Near UV/VIS spectroscopy and ionization rates

    Science.gov (United States)

    Bouwman, J.; Cuppen, H. M.; Steglich, M.; Allamandola, L. J.; Linnartz, H.

    2011-05-01

    Context. Mid-infrared emission features originating from polycyclic aromatic hydrocarbons (PAHs) are observed towards photon dominated regions in space. Towards dense clouds, however, these emission features are quenched. Observations of dense clouds show that many simple volatile molecules are frozen out on interstellar grains, forming thin layers of ice. Recently, observations have shown that more complex non-volatile species, presumably including PAHs, also freeze out and contribute to the ongoing solid-state chemistry. Aims: The study presented here aims at obtaining reaction rate data that characterize PAH photochemistry upon vacuum ultraviolet (VUV) irradiation in an interstellar H2O ice analogue to explore the potential impact of PAH:H2O ice reactions on overall interstellar ice chemistry. To this end, the experimental results are implemented in a chemical model under simple interstellar cloud conditions. Methods: Time-dependent near-UV/VIS spectroscopy on the VUV photochemistry of anthracene, pyrene, benzo[ghi]perylene and coronene containing interstellar H2O ice analogs is performed at 25 and 125 K, using an optical absorption setup. Results: Near-UV/VIS absorption spectra are presented for these four PAHs and their photoproducts including cationic species trapped in H2O ice. Oscillator strengths of the cation absorption bands are derived relative to the oscillator strength of the neutral parent PAH. The loss of the parent and growth of PAH photoproducts are measured as a function of VUV dose, yielding solid state reaction constants. The rate constants are used in an exploratory astrochemical model, to assess the importance of PAH:H2O ice photoprocessing in UV exposed interstellar environments, compared with the timescales in which PAH molecules are incorporated in interstellar ices. Conclusions: All four PAHs studied here are found to be readily ionized upon VUV photolysis when trapped in H2O ice and exhibit similar rates for ionization at astronomically

  17. Hydrogenated fullerenes in space: FT-IR spectra analysis

    International Nuclear Information System (INIS)

    El-Barbary, A. A.

    2016-01-01

    Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C 20 and C 60 fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H 2 molecule at peak around 4440 cm −1 . However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

  18. Solvent Dependency of the UV-Vis Spectrum of Indenoisoquinolines: Role of Keto-Oxygens as Polarity Interaction Probes

    Science.gov (United States)

    Coletta, Andrea; Castelli, Silvia; Chillemi, Giovanni; Sanna, Nico; Cushman, Mark; Pommier, Yves; Desideri, Alessandro

    2013-01-01

    Indenoisoquinolines are the most promising non-campthotecins topoisomerase IB inhibitors. We present an integrated experimental/computational investigation of the UV-Vis spectra of the IQNs parental compound (NSC314622) and two of its derivatives (NSC724998 and NSC725776) currently undergoing Phase I clinical trials. In all the three compounds a similar dependence of the relative absorption intensities at 270 nm and 290 nm on solvent polarity is found. The keto-oxygens in positions 5 and 11 of the molecular scaffold of the molecule are the principal chromophores involved in this dependence. Protic interactions on these sites are also found to give rise to absorptions at wavelength <250 nm observed in water solution, due to the stabilization of highly polarized tautomers of the molecule. These results suggest that the keto-oxygens are important polarizable groups that can act as useful interactors with the molecular receptor, providing at the same time an useful fingerprint for the monitoring of the drug binding to topoisomerase IB. PMID:24086299

  19. Assessment of gamma radiolytic degradation in waste lubricating oil by GC/MS and UV/VIS

    Science.gov (United States)

    Scapin, Marcos A.; Duarte, Celina L.; Bustillos, José Oscar W. V.; Sato, Ivone M.

    2009-07-01

    The hydrocarbons degradation by gamma irradiation of the waste automotive lubricating oil at different absorbed doses has was investigated. The waste automotive oil in a Brazilian oil recycling company was collected. This sample was fractioned and 50% and 70% (v/v) Milli-Q water were added. Each sample was irradiated with 100, 200 and 500 kGy doses using a gamma source Co-60—GAMMACELL type, with 5×10 3 Ci total activity. Gas chromatography-mass spectrometry (GC/MS) was used to identify degraded organic compounds. The mass spectra were analyzed using the mass spectral library from NIST, installed in the spectrometer. The sample irradiated at 500 kGy dose with 70% (v/v) Milli-Q water addition formed eight degradation products, namely diethanolmethylamine (C 5H 13NO), diethyldiethylene glycol (C 8H 18O 3), 1-octyn-3-ol, 4-ethyl (C 10H 18O) and 1.4-pentanediamine, N1, N1-diethyl (C 9H 22N 2). The color changing of the waste lubricating oil, for different absorbed doses, was determined by UV/VIS spectrophotometer. The related sample showed the lowest absorbance value evidencing the formation of 2-ethoxyethyl ether (C 8H 18O 3) compound.

  20. Synoptic Mid-IR Spectra ToO Novae

    Science.gov (United States)

    Helton, L. Andrew; Woodward, Chick; Evans, Nye; Geballe, Tom; Spitzer Nova Team

    2007-02-01

    Stars are the engines of energy production and chemical evolution in our Universe, depositing radiative and mechanical energy into their environments and enriching the ambient ISM with elements synthesized in their interiors and dust grains condensed in their atmospheres. Classical novae (CN) contribute to this cycle of chemical enrichment through explosive nucleosynthesis and the violent ejection of material dredged from the white dwarf progenitor and mixed with the accreted surface layers. We propose to obtain mid-IR spectra of a new galactic CN in outburst to investigate aspects of the CN phenomenon including the in situ formation and mineralogy of nova dust and the elemental abundances resulting from thermonuclear runaway. Synoptic, high S/N Michelle spectra permit: 1) determination of the grain size distribution and mineral composition of nova dust; 2) estimation of chemical abundances of nova ejecta from coronal and other emission line spectroscopy; and 3) measurement of the density and masses of the ejecta. This Gemini `Target of Opportunity' initiative (trigger K=5- 8 mag, assuming adequate PWFS guide stars exist) complements our extensive Spitzer, Chandra, Swift, XMM-Newton CN DDT/ToO programs.

  1. The UV-VIS spectrophotometry applied to color and stability study in colored mortars

    Directory of Open Access Journals (Sweden)

    Alejandre, F. J.

    1999-06-01

    Full Text Available In the field of methodologies for color studying, a research of it has been done on colored mortars by applying uv-vis spectrophotometry, instrumental technique which can be used for solid materials works, and previously applied to building materials study. Results obtained show that the mentioned technique permits to evaluate quantitatively and qualitatively colors in an easy and objective way, besides nowadays advantages of the instrumental analysis: digital color register, computerized data processing, and precision and exactness increment in chromatic comparisons.

    Dentro de las metodologías existentes para el estudio del color, se ha realizado una investigación del mismo en morteros coloreados por medio de la espectrofotometría UV-VIS, técnica instrumental que es adaptable al trabajo con materiales sólidos, y que ha sido aplicada anteriormente en el estudio de diversos materiales de construcción. Los resultados obtenidos muestran cómo la citada técnica permite además de evaluar cualitativamente y cuantitativamente los colores de forma sencilla y objetiva, el disponer de las ventajas que conlleva actualmente el análisis instrumental: registro digital del color, tratamiento informatizado de datos y aumento de precisión y exactitud en las comparaciones cromáticas.

  2. Interaction betwen Lead and Bone Protein to Affect Bone Calcium Level Using UV-Vis Spectroscopy

    Science.gov (United States)

    Noor, Z.; Azharuddin, A.; Aflanie, I.; Kania, N.; Suhartono, E.

    2018-05-01

    This present study aim to evaluate the interactions between lead (Pb) and with bone protein by UV-Vis approach. In addition, this prsent study also aim to investigate the effect of Pb on bone calcium (Ca) level. The present study was a true experimental study design to examine the impact of Pb exposure in bone of male rats (Rattus novergicus). The study involved 5 groups, P1 was the control group, while the other (P2-P5) were the case group with exposure of Pb in different concentration within 4 weeks. At the end of the exposure, the interaction between Pb and protein was determined using UV-Vis spectrophotometric method, and the Ca level was determined using permanganometric method. The results shows that that there is an interaction between Pb and bone protein. The result also shows that the value of the binding constant of Protein-Pb is 32.71. It means Pb have an high affinity to bind with bone protein, which promote a further reaction to induced the release of bone Ca from the bone protein. In conclusion, this present study found an obvious relationship between Pb and bone protein which promote a further reaction to increase the releasing of bone calcium.

  3. UV-vis Imaging of Piroxicam Supersaturation, Precipitation, and Dissolution in a Flow-Through Setup.

    Science.gov (United States)

    Sun, Yu; Chapman, Alex; Larsen, Susan W; Jensen, Henrik; Petersen, Nickolaj J; Goodall, David M; Østergaard, Jesper

    2018-06-05

    Evaluation of drug precipitation is important in order to address challenges regarding low and variable bioavailability of poorly water-soluble drugs, to assess potential risk of patient safety with infusion therapy, and to explore injectable in situ suspension-forming drug delivery systems. Generally, drug precipitation is assessed in vitro through solution concentration analysis methods. Dual-wavelength UV-vis imaging is a novel imaging technique that may provide an opportunity for simultaneously monitoring changes in both solution and solid phases during precipitation. In the present study, a multimodal approach integrating UV-vis imaging, light microscopy, and Raman spectroscopy was developed for characterization of piroxicam supersaturation, precipitation, and dissolution in a flow-through setup. A solution of piroxicam dissolved in 1-methyl-2-pyrrolidinone was injected into a flowing aqueous environment (pH 7.4), causing piroxicam to precipitate. Imaging at 405 and 280 nm monitored piroxicam concentration distributions during precipitation and revealed different supersaturation levels dependent on the initial concentration of the piroxicam solution. The combination with imaging at 525 nm, light microscopy, and Raman spectroscopy measurements demonstrated concentration-dependent precipitation and the formation, growth, and dissolution of individual particles. Results emphasize the importance of the specific hydrodynamic conditions on the piroxicam precipitation. The approach used may facilitate comprehensive understanding of drug precipitation and dissolution processes and may be developed further into a basic tool for formulation screening and development.

  4. Co(II) Coordination in Prokaryotic Zinc Finger Domains as Revealed by UV-Vis Spectroscopy

    Science.gov (United States)

    Sivo, Valeria; D'Abrosca, Gianluca; Russo, Luigi; Iacovino, Rosa; Pedone, Paolo Vincenzo; Fattorusso, Roberto

    2017-01-01

    Co(II) electronic configuration allows its use as a spectroscopic probe in UV-Vis experiments to characterize the metal coordination sphere that is an essential component of the functional structure of zinc-binding proteins and to evaluate the metal ion affinities of these proteins. Here, exploiting the capability of the prokaryotic zinc finger to use different combinations of residues to properly coordinate the structural metal ion, we provide the UV-Vis characterization of Co(II) addition to Ros87 and its mutant Ros87_C27D which bears an unusual CysAspHis2 coordination sphere. Zinc finger sites containing only one cysteine have been infrequently characterized. We show for the CysAspHis2 coordination an intense d-d transition band, blue-shifted with respect to the Cys2His2 sphere. These data complemented by NMR and CD data demonstrate that the tetrahedral geometry of the metal site is retained also in the case of a single-cysteine coordination sphere. PMID:29386985

  5. TiO_2/WO_3 photoactive bilayers in the UV-Vis light region

    International Nuclear Information System (INIS)

    Vasilaki, E.; Vernardou, D.; Kenanakis, G.; Katsarakis, N.; Vamvakaki, M.

    2017-01-01

    In this work, photoactive bilayered films consisting of anatase TiO_2 and monoclinic WO_3 were synthesized by a sol-gel route. Titanium isopropoxide and tungsten hexachloride were used as metal precursors and deposition was achieved by spin-coating on Corning glass substrates. The samples were characterized by X-ray diffraction, photoluminescence, UV-Vis, and Raman spectroscopy, as well as field emission scanning electron microscopy. The prepared immobilized catalysts were tested for their photocatalytic performance by the decolorization of methylene blue in aqueous matrices, under UV-Vis light irradiation. The annealing process influenced the crystallinity of the bilayered films, while the concentration of the tungsten precursor solution and the position of the tungsten trioxide layer further affected their photocatalytic performance. In particular, the photocatalytic performance of the bilayered films was optimized at a concentration of 0.1 M of the WO_3 precursor solution, when deposited as an overlying layer on TiO_2 by two annealing steps (∝76% methylene blue decolorization in 300 min of irradiation versus ∝59% in the case of a bare TiO_2 film). In general, the coupled layer catalysts exhibited superior photoactivity compared to that of bare TiO_2 films with WO_3 acting as an electron trap, resulting, therefore, in a more efficient electron-hole separation and inhibiting their recombination. (orig.)

  6. Estimation of water quality by UV/Vis spectrometry in the framework of treated wastewater reuse.

    Science.gov (United States)

    Carré, Erwan; Pérot, Jean; Jauzein, Vincent; Lin, Liming; Lopez-Ferber, Miguel

    2017-07-01

    The aim of this study is to investigate the potential of ultraviolet/visible (UV/Vis) spectrometry as a complementary method for routine monitoring of reclaimed water production. Robustness of the models and compliance of their sensitivity with current quality limits are investigated. The following indicators are studied: total suspended solids (TSS), turbidity, chemical oxygen demand (COD) and nitrate. Partial least squares regression (PLSR) is used to find linear correlations between absorbances and indicators of interest. Artificial samples are made by simulating a sludge leak on the wastewater treatment plant and added to the original dataset, then divided into calibration and prediction datasets. The models are built on the calibration set, and then tested on the prediction set. The best models are developed with: PLSR for COD (R pred 2 = 0.80), TSS (R pred 2 = 0.86) and turbidity (R pred 2 = 0.96), and with a simple linear regression from absorbance at 208 nm (R pred 2 = 0.95) for nitrate concentration. The input of artificial data significantly enhances the robustness of the models. The sensitivity of the UV/Vis spectrometry monitoring system developed is compatible with quality requirements of reclaimed water production processes.

  7. Characterization of cytochrome c as marker for retinal cell degeneration by uv/vis spectroscopic imaging

    Science.gov (United States)

    Hollmach, Julia; Schweizer, Julia; Steiner, Gerald; Knels, Lilla; Funk, Richard H. W.; Thalheim, Silko; Koch, Edmund

    2011-07-01

    Retinal diseases like age-related macular degeneration have become an important cause of visual loss depending on increasing life expectancy and lifestyle habits. Due to the fact that no satisfying treatment exists, early diagnosis and prevention are the only possibilities to stop the degeneration. The protein cytochrome c (cyt c) is a suitable marker for degeneration processes and apoptosis because it is a part of the respiratory chain and involved in the apoptotic pathway. The determination of the local distribution and oxidative state of cyt c in living cells allows the characterization of cell degeneration processes. Since cyt c exhibits characteristic absorption bands between 400 and 650 nm wavelength, uv/vis in situ spectroscopic imaging was used for its characterization in retinal ganglion cells. The large amount of data, consisting of spatial and spectral information, was processed by multivariate data analysis. The challenge consists in the identification of the molecular information of cyt c. Baseline correction, principle component analysis (PCA) and cluster analysis (CA) were performed in order to identify cyt c within the spectral dataset. The combination of PCA and CA reveals cyt c and its oxidative state. The results demonstrate that uv/vis spectroscopic imaging in conjunction with sophisticated multivariate methods is a suitable tool to characterize cyt c under in situ conditions.

  8. Quantum chemical investigations on the molecular structure, FTIR, UV-Vis and HOMO-LUMO analysis of 15-16-epoxy-7b, 9a dihydroxylabdane 13(16), 14-dien-6-one

    Science.gov (United States)

    Uppal, Anshul; Pathania, Kamni; Khajuria, Yugal

    2018-05-01

    The structural, spectroscopic (Fourier Transform Infrared (FT-IR), Ultra-Violet Visible (UV-VIS)) and thermodynamic properties of 15, 16-epoxy-7b, 9a dihydroxylabdane-13(16), 14-dien-6-one were studied by using both experimental techniques and theoretical methods. The FTIR spectrum of the title compound was recorded in the spectral range 4000-400 cm-1. The UV-VIS spectrum was measured in the spectral range 190-800 nm. The quantum chemistry calculations have been performed to compute optimized geometry, molecular parameters, vibrational frequencies along with intensities using Hartree Fock (HF) theory and Density Functional Theory (DFT) with 6-31G basis set. The calculated HOMO-LUMO energies show that the charge transfer occurs within the molecule. The temperature dependence of the thermodynamic properties like heat capacity, entropy and enthalpy of the optimized structure were obtained. Finally, a comparison between the experimental data and the calculated results presented a good agreement.

  9. A combined Surface Enhanced Raman Spectroscopy (SERS)/UV-vis approach for the investigation of dye content in commercial felt tip pens inks.

    Science.gov (United States)

    Saviello, Daniela; Trabace, Maddalena; Alyami, Abeer; Mirabile, Antonio; Giorgi, Rodorico; Baglioni, Piero; Iacopino, Daniela

    2018-05-01

    The development of protocols for the protection of the large patrimony of works of art created by felt tip pen media since the 1950's requires detailed knowledge of the main dyes constituting commercial ink mixtures. In this work Surface Enhanced Raman Scattering (SERS) and UV-vis spectroscopy were used for the first time for the systematic identification of dye composition in commercial felt tip pens. A large selection of pens comprising six colors of five different brands was analyzed. Intense SERS spectra were obtained for all colors, allowing identification of main dye constituents. Poinceau 4R and Eosin dyes were found to be the main constituents of red and pink colors; Rhodamine and Tartrazine were found in orange and yellow colors; Erioglaucine was found in green and blue colors. UV-vis analysis of the same inks was used to support SERS findings but also to unequivocally assign some uncertain dye identifications, especially for yellow and orange colors. The spectral data of all felt tip pens collected through this work were assembled in a database format. The data obtained through this systematic investigation constitute the basis for the assembly of larger reference databases that ultimately will support the development of conservation protocols for the long term preservation of modern art collections. Copyright © 2018 Elsevier B.V. All rights reserved.

  10. A comparative UV-vis-diffuse reflectance study on the location and interaction of cerium ions in Al- and Zr-pillared montmorillonite clays

    International Nuclear Information System (INIS)

    Rao, G. Ranga; Mishra, Braja Gopal

    2005-01-01

    The environment, location and interaction of the Ce 3+ ions in the micropores of Al- and Zr-pillared clays have been studied by UV-vis-diffuse reflectance spectroscopy (UV-vis-DRS). The DRS spectra show that the chemical environment of the Ce 3+ ions in cerium exchanged clay is different from that of the Al- and Zr-pillared clays. The Al-Ce pillared clays (Al-Ce-PM) show four distinct absorption bands at 224, 263, 294 and 342 nm in the UV region which are attributed to 4f → 5d interconfigurational transitions of Ce 3+ ions associated with alumina pillars. The O 2- → Ce 3+ charge transfer band observed at 263 nm for Ce-exchanged and Al-Ce-PM clays is blue shifted by 10 nm for Ce-Zr-pillared clays (Ce-Zr-PM) due to fully hydrated Ce 3+ ions. The Ce 3+ ions are incorporated in the Al- and Zr-pillars possibly as AlCeO 3 and Ce x Zr 1-x O 2 particles upon heat treatment

  11. Quantification of Coffea arabica and Coffea canephora var. robusta concentration in blends by means of synchronous fluorescence and UV-Vis spectroscopies.

    Science.gov (United States)

    Dankowska, A; Domagała, A; Kowalewski, W

    2017-09-01

    The potential of fluorescence, UV-Vis spectroscopies as well as the low- and mid-level data fusion of both spectroscopies for the quantification of concentrations of roasted Coffea arabica and Coffea canephora var. robusta in coffee blends was investigated. Principal component analysis was used to reduce data multidimensionality. To calculate the level of undeclared addition, multiple linear regression (PCA-MLR) models were used with lowest root mean square error of calibration (RMSEC) of 3.6% and root mean square error of cross-validation (RMSECV) of 7.9%. LDA analysis was applied to fluorescence intensities and UV spectra of Coffea arabica, canephora samples, and their mixtures in order to examine classification ability. The best performance of PCA-LDA analysis was observed for data fusion of UV and fluorescence intensity measurements at wavelength interval of 60nm. LDA showed that data fusion can achieve over 96% of correct classifications (sensitivity) in the test set and 100% of correct classifications in the training set, with low-level data fusion. The corresponding results for individual spectroscopies ranged from 90% (UV-Vis spectroscopy) to 77% (synchronous fluorescence) in the test set, and from 93% to 97% in the training set. The results demonstrate that fluorescence, UV, and visible spectroscopies complement each other, giving a complementary effect for the quantification of roasted Coffea arabica and Coffea canephora var. robusta concentration in blends. Copyright © 2017 Elsevier B.V. All rights reserved.

  12. Preparation of perovskite type titanium-bearing blast furnace slag photocatalyst doped with sulphate and investigation on reduction Cr(VI) using UV-vis light

    International Nuclear Information System (INIS)

    Lei, X.F.; Xue, X.X.

    2008-01-01

    Perovskite type titanium-bearing blast furnace slag (TBBFS) and sulphate-modified titanium-bearing blast furnace slag (SO 4 2- /TBBFS) photocatalysts were prepared by the high-energy ball milling method at different calcination temperature. The photocatalysts were characterized by XRD, FTIR, UV-vis diffuse reflectance spectra and SEM measurements. The photocatalytic activities of the different catalysts were evaluated by the photocatalytic reduction of Cr(VI) under UV-vis light irradiation. For the photocatalytic reduction of Cr(VI), the photocatalytic activities of TBBFS catalysts were found to be strongly dependent of the calcination temperature and TBBFS calcined at 700 deg. C showed a higher photocatalytic activity compared to other TBBFS catalysts. In contrast, sulphation of TBBFS improved the photocatalytic activities of SO 4 2- /TBBFS catalysts. At low calcination temperature, the photocatalytic activities of SO 4 2- /TBBFS catalysts were markedly higher than TBBFS prepared under high calcination temperature, suggesting that the presence of surface SO 4 2- favored the photocatalytic reduction of Cr(VI)

  13. A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a.

    Science.gov (United States)

    Barone, Vincenzo; Biczysko, Malgorzata; Borkowska-Panek, Monika; Bloino, Julien

    2014-10-20

    The subtle interplay of several different effects means that the interpretation and analysis of experimental spectra in terms of structural and dynamic characteristics is a challenging task. In this context, theoretical studies can be helpful, and as such, computational spectroscopy is rapidly evolving from a highly specialized research field toward a versatile and widespread tool. However, in the case of electronic spectra (e.g. UV/Vis, circular dichroism, photoelectron, and X-ray spectra), the most commonly used methods still rely on the computation of vertical excitation energies, which are further convoluted to simulate line shapes. Such treatment completely neglects the influence of nuclear motions, despite the well-recognized notion that a proper account of vibronic effects is often mandatory to correctly interpret experimental findings. Development and validation of improved models rooted into density functional theory (DFT) and its time-dependent extension (TD-DFT) is of course instrumental for the optimal balance between reliability and favorable scaling with the number of electrons. However, the implementation of easy-to-use and effective procedures to simulate vibrationally resolved electronic spectra, and their availability to a wide community of users, is at least equally important for reliable simulations of spectral line shapes for compounds of biological and technological interest. Here, such an approach has been applied to the study of the UV/Vis spectra of chlorophyll a. The results show that properly tailored approaches are feasible for state-of-the-art computational spectroscopy studies, and allow, with affordable computational resources, vibrational and environmental effects on the spectral line shapes to be taken into account for large systems. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Validation of quantitative analysis method for triamcinolone in ternary complexes by UV-Vis spectrophotometry

    Directory of Open Access Journals (Sweden)

    GEORGE DARLOS A. AQUINO

    2011-06-01

    Full Text Available Triamcinolone (TRI, a drug widely used in the treatment of ocular inflammatory diseases, is practically insoluble in water, which limits its use in eye drops. Cyclodextrins (CDs have been used to increase the solubility or dissolution rate of drugs. The purpose of the present study was to validate a UV-Vis spectrophotometric method for quantitative analysis of TRI in inclusion complexes with beta-cyclodextrin (B-CD associated with triethanolamine (TEA (ternary complex. The proposed analytical method was validated with respect to the parameters established by the Brazilian regulatory National Agency of Sanitary Monitoring (ANVISA. The analytical measurements of absorbance were made at 242nm, at room temperature, in a 1-cm path-length cuvette. The precision and accuracy studies were performed at five concentration levels (4, 8, 12, 18 and 20μg.mL-1. The B-CD associated with TEA did not provoke any alteration in the photochemical behavior of TRI. The results for the measured analytical parameters showed the success of the method. The standard curve was linear (r2 > 0.999 in the concentration range from 2 to 24 μg.mL-1. The method achieved good precision levels in the inter-day (relative standard deviation-RSD <3.4% and reproducibility (RSD <3.8% tests. The accuracy was about 80% and the pH changes introduced in the robustness study did not reveal any relevant interference at any of the studied concentrations. The experimental results demonstrate a simple, rapid and affordable UV-Vis spectrophotometric method that could be applied to the quantitation of TRI in this ternary complex. Keywords: Validation. Triamcinolone. Beta-cyclodextrin. UV- Vis spectrophotometry. Ternary complexes. RESUMO Validação de método de análise quantitativa para a triancinolona a partir de complexo ternário por espectrofotometria de UV-Vis A triancinolona (TRI é um fármaco amplamente utilizado no tratamento de doenças inflamatórias do globo ocular e

  15. Molecular Engineering of UV/Vis Light-Emitting Diode (LED)-Sensitive Donor-π-Acceptor-Type Sulfonium Salt Photoacid Generators: Design, Synthesis, and Study of Photochemical and Photophysical Properties.

    Science.gov (United States)

    Wu, Xingyu; Jin, Ming; Xie, Jianchao; Malval, Jean-Pierre; Wan, Decheng

    2017-11-07

    A series of donor-π-acceptor-type sulfonium salt photoacid generators (PAGs) were designed and synthesized by systematically changing electron-donating groups, π-conjugated systems, electron-withdrawing groups, and the number of branches through molecular engineering. These PAGs can effectively decompose under UV/Vis irradiation from a light-emitting diode (LED) light source because of the matching absorption and emitting spectra of the LEDs. The absorption and acid-generation properties of these sulfonium salts were elucidated by UV/Vis spectroscopy and so forth. Results indicated that the PAG performance benefited from the introduction of strong electron-donating groups, specific π-conjugated structures, certain electron-withdrawing groups, or two-branched structures. Most sulfonium salts showed potential as photoinitiators under irradiation by a wide variety of UV and visible LEDs. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Hydrogenated fullerenes in space: FT-IR spectra analysis

    Energy Technology Data Exchange (ETDEWEB)

    El-Barbary, A. A. [Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt Physics Department, Faculty of Science, Jazan University, Jazan (Saudi Arabia)

    2016-06-10

    Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C{sub 20} and C{sub 60} fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H{sub 2} molecule at peak around 4440 cm{sup −1}. However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

  17. Interference-Blind Microfluidic Sensor for Ascorbic Acid Determination by UV/vis Spectroscopy

    DEFF Research Database (Denmark)

    Bi, Hongyan; Oliveira Fernandes, Ana Carolina; Cardoso, Susana

    2016-01-01

    A microfluidic sensor is developed and targeted at specific ingredients determination in drug/food/beverage matrices. The surface of a serpentine polydimethylsiloxane (PDMS) microchannel is modified by enzyme via physisorption. When solutions containing target ingredients pass through...... the microfluidic channel, enzyme-catalyzed reaction occurs and only converts the target molecules to its products. The whole process is monitored by an end-channel UV/vis spectroscopic detection. Ascorbate oxidase and L-ascorbic acid (AA) are taken as enzyme-substrate model in this study to investigate......, specific, and accurate, and can be potentially used for fast quantification of ingredient in samples with complex matrix background. It is promising to be widely spread in food industry and quality control department...

  18. Photothermal Activation of Metal-Organic Frameworks Using a UV-Vis Light Source.

    Science.gov (United States)

    Espín, Jordi; Garzón-Tovar, Luis; Carné-Sánchez, Arnau; Imaz, Inhar; Maspoch, Daniel

    2018-03-21

    Metal-organic frameworks (MOFs) usually require meticulous removal of the solvent molecules to unlock their potential porosity. Herein, we report a novel one-step method for activating MOFs based on the photothermal effect induced by directly irradiating them with a UV-vis lamp. The localized light-to-heat conversion produced in the MOF crystals upon irradiation enables a very fast solvent removal, thereby significantly reducing the activation time to as low as 30 min and suppressing the need for time-consuming solvent-exchange procedures and vacuum conditions. This approach is successful for a broad range of MOFs, including HKUST-1, UiO-66-NH 2 , ZIF-67, CPO-27-M (M = Zn, Ni, and Mg), Fe-MIL-101-NH 2 , and IRMOF-3, all of which exhibit absorption bands in the light emission range. In addition, we anticipate that this photothermal activation can also be used to activate covalent organic frameworks (COFs).

  19. Method development and validation of potent pyrimidine derivative by UV-VIS spectrophotometer.

    Science.gov (United States)

    Chaudhary, Anshu; Singh, Anoop; Verma, Prabhakar Kumar

    2014-12-01

    A rapid and sensitive ultraviolet-visible (UV-VIS) spectroscopic method was developed for the estimation of pyrimidine derivative 6-Bromo-3-(6-(2,6-dichlorophenyl)-2-(morpolinomethylamino) pyrimidine4-yl) -2H-chromen-2-one (BT10M) in bulk form. Pyrimidine derivative was monitored at 275 nm with UV detection, and there is no interference of diluents at 275 nm. The method was found to be linear in the range of 50 to 150 μg/ml. The accuracy and precision were determined and validated statistically. The method was validated as a guideline. The results showed that the proposed method is suitable for the accurate, precise, and rapid determination of pyrimidine derivative. Graphical Abstract Method development and validation of potent pyrimidine derivative by UV spectroscopy.

  20. Four Brazilian Maytenus salicifolia Reissek (Celastraceae groups studied by TLC and UV/Vis spectrophotometry

    Directory of Open Access Journals (Sweden)

    Frederico N. Valladão

    Full Text Available The great variety of angiosperms shows the need to development of botanical classification systems supported by phytochemistry, biochemistry and others. Recently, techniques of analysis used for the isolation and characterization of secondary metabolites have been employed as auxiliary quick and efficient methods for the identification and classification of plant species. M. salicifolia is popularly known in Brazil, as "small coffee" and decoct obtained from its fresh leaves is topically used to alleviate itches and other skins allergic symptoms. This work presents the use of TLC and UV/Vis spectrophotomety processes to be applied like an auxiliary method in botanical taxonomy. The results demonstrate that this process can be used in differentiation of the same genera species, and in the selection of chemical variations between individuals of the same species.

  1. UV-Vis microspectrophotometry as a method of differentiation between cotton fibre evidence coloured with reactive dyes.

    Science.gov (United States)

    Was-Gubala, Jolanta; Starczak, Roza

    2015-05-05

    The main purposes of this study was to assess the usefulness of microspectrophotometry (MSP), both in the ultraviolet (UV) and visible (Vis) range for discriminating single cotton fibres dyed with reactive dyes coming from the same manufacturer, as well as the possibility of evaluation of the concentration of dye in an examine fibre. This study utilised woven cotton fabrics dyed with different concentrations of one-compound reactive dyes with the commercial name Cibacron® (at present Novacron®) as the focus of the MSP analysis. The spectra were recorded in the UV-Vis range between 200 and 800nm, in transmission mode. The results from this study illustrated that all of the analysed cotton samples dyed with reactive dyes were distinguishable between each other with the use of MSP, mostly in the visible, and also in ultraviolet range. The limit for applied MSP techniques was 0.18% of the concentration of a dye in the textile sample. The results indicate that based on the absorbance measurements for fibres constituting e.g. forensic traces it was not possible to estimate the concentration of the dye in the fibre because Beer's law did not obey. The intra-sample, and inter- sample variation, as well as dichroism effect in a case of a cotton fibres dyed with reactive dye were observed. On the basis of the results obtained for each analysed cotton sample, it was concluded that there was no correlation between colour uniformity in cotton fabric (changes in lightness, red/green and yellow/blue colour) and concentration of the reactive dye. Copyright © 2015 Elsevier B.V. All rights reserved.

  2. UV-Vis microspectrophotometry as a method of differentiation between cotton fibre evidence coloured with reactive dyes

    Science.gov (United States)

    Was-Gubala, Jolanta; Starczak, Roza

    2015-05-01

    The main purposes of this study was to assess the usefulness of microspectrophotometry (MSP), both in the ultraviolet (UV) and visible (Vis) range for discriminating single cotton fibres dyed with reactive dyes coming from the same manufacturer, as well as the possibility of evaluation of the concentration of dye in an examine fibre. This study utilised woven cotton fabrics dyed with different concentrations of one-compound reactive dyes with the commercial name Cibacron® (at present Novacron®) as the focus of the MSP analysis. The spectra were recorded in the UV-Vis range between 200 and 800 nm, in transmission mode. The results from this study illustrated that all of the analysed cotton samples dyed with reactive dyes were distinguishable between each other with the use of MSP, mostly in the visible, and also in ultraviolet range. The limit for applied MSP techniques was 0.18% of the concentration of a dye in the textile sample. The results indicate that based on the absorbance measurements for fibres constituting e.g. forensic traces it was not possible to estimate the concentration of the dye in the fibre because Beer's law did not obey. The intra-sample, and inter- sample variation, as well as dichroism effect in a case of a cotton fibres dyed with reactive dye were observed. On the basis of the results obtained for each analysed cotton sample, it was concluded that there was no correlation between colour uniformity in cotton fabric (changes in lightness, red/green and yellow/blue colour) and concentration of the reactive dye.

  3. Study on coordination characteristics of neptunium and uranium ions in calcium nitrate hydrate melt by Raman spectrometry and UV/Vis/NIR spectrometry

    International Nuclear Information System (INIS)

    Fujii, T; Okude, G; Uehara, A; Yamana, H

    2010-01-01

    Extraction behavior of neptunium (Np) by tri-n-butyl phosphate from calcium nitrate hydrate melt was investigated. Distribution ratio of Np was found to increase with the decrease of water content. Adding nitric acid into the system resulted in an increase of the distribution ratio. In order to understand the extraction trends, Np species in the hydrate melt were analyzed by Raman spectrometry and UV/Vis/NIR spectrometry. Major fraction was assigned to be NpO 2 2+ of Np(VI) and small fraction to be NpO 2 + of Np(V). A shift of the v 1 symmetric vibrational frequency of NpO 2 2+ in nitrate media was found in Raman spectra. This suggests a coordination circumstance change of NpO 2 2+ .

  4. UV-Vis spectroscopy of tyrosine side-groups in studies of protein structure. Part 2: selected applications.

    Science.gov (United States)

    Antosiewicz, Jan M; Shugar, David

    2016-06-01

    In Part 2 we discuss application of several different types of UV-Vis spectroscopy, such as normal, difference, and second-derivative UV absorption spectroscopy, fluorescence spectroscopy, linear and circular dichroism spectroscopy, and Raman spectroscopy, of the side-chain of tyrosine residues in different molecular environments. We review the ways these spectroscopies can be used to probe complex protein structures.

  5. Combined operando Raman/UV-Vis-NIR spectroscopy as a tool to study supported metal oxide catalysts at work

    NARCIS (Netherlands)

    Tinnemans, Stanislaus Josephus

    2006-01-01

    A novel set-up has been developed in which two complementary spectroscopic techniques, namely operando Raman and UV-Vis-NIR spectroscopy, are combined. With this set-up it is possible to characterize catalytic materials under reaction conditions (high temperature, normal pressure) and in this way on

  6. In situ, rapid, and temporally resolved measurements of cellulase adsorption onto lignocellulosic substrates by UV-vis spectrophotometry

    Science.gov (United States)

    Hao Liu; J. Y. Zhu; X. S. Chai

    2011-01-01

    This study demonstrated two in situ UV-vis spectrophotometric methods for rapid and temporally resolved measurements of cellulase adsorption onto cellulosic and lignocellulosic substrates during enzymatic hydrolysis. The cellulase protein absorption peak at 280 nm was used for quantification. The spectral interferences from light scattering by small fibers (fines) and...

  7. Inline UV-Vis spectroscopy to monitor and optimize cleaning-in-place (CIP) of whey filtration plants

    DEFF Research Database (Denmark)

    Berg, Thilo Heinz Alexander; Ottosen, Niels; van der Berg, Franciscus Winfried J.

    2017-01-01

    used for every day. We investigated the capability of inline UV-Vis spectroscopy to elucidate the dynamics of CIP of membrane filtration plants as a gateway to control and optimize the process. For this investigation aged membranes that had been used for industrial ultrafiltration of whey were...

  8. Styrene oligomerization as a molecular probe reaction for zeolite acidity: a UV-Vis spectroscopy and DFT study

    NARCIS (Netherlands)

    Buurmans, I.L.C.; Pidko, E.A.; Groot, de J.M.; Stavitski, E.; Santen, van R.A.; Weckhuysen, B.M.

    2010-01-01

    A series of H-ZSM-5 crystallites with different framework Si/Al ratios was studied by analyzing the kinetics and reaction mechanism of the oligomerization of 4-fluorostyrene as molecular probe reaction for Brønsted acidity. The formation of carbocationic species was followed by UV-Vis spectroscopy.

  9. Application of UV-Vis spectrophotometric and chemiluminescent methods for the evaluation of the antioxidant action of curcumin

    Czech Academy of Sciences Publication Activity Database

    Stanchev, Stancho; Pencheva, I.; Konstantinov, S.; Obreshkova, D.; Hadjimitova, V.

    2012-01-01

    Roč. 77, č. 8 (2012), s. 1063-1069 ISSN 0352-5139 Institutional research plan: CEZ:AV0Z40550506 Keywords : curcumin * antioxidant * UV-Vis spectrophotometry * DNA complexation * chemiluminescence Subject RIV: CC - Organic Chemistry Impact factor: 0.912, year: 2012

  10. Characterization of pigment/binder - systems in arts via FTIR and UV/Vis/NIR - spectroscopy with special consideration of nondestructive methods

    International Nuclear Information System (INIS)

    Vetter, W.A.

    2014-01-01

    The main focus of this doctoral thesis is on the non-destructive analysis of art objects by using compound specific reflection-UV/Vis/NIR and reflection-FTIR spectroscopy. Based on commercially available instruments, measuring systems have been designed and built to meet the specific requirements of material analysis in the field of art. These systems have been utilized to analyse different types of art objects (watercolour paintings, easel paintings, contemporary graphic art objects) in order to identify the materials used by the artists. Furthermore, two new procedures are presented which allow to build up adequate reference databases from only minimal sample amounts of original watercolour materials of the 19th century. This is a crucial point as both methods require references for the identification of the materials. The results obtained demonstrate that UV/Vis/NIR and FTIR spectroscopy in reflection mode enable the non-destructive identification of a variety of both, organic and inorganic materials, particularly in combination with element specific XRF (X-ray fluorescence analysis) and thus are valuable tools for the analysis of cultural heritage objects. Furthermore, the results have shown that a comparison of the complementary methods strongly facilitated the evaluation of spectra obtained by the particular analytical techniques and hence reliable results could be obtained in many cases. As expected, several frequently used pigments e.g. carbon based blacks, earth pigments and lake pigments could not be identified unambiguously due to methodical limitations. Therefore, the use of additional complementary methods such as Raman spectroscopy and X-ray diffraction (XRD) would be highly desirable. Except a few examples, the characteristics of the radiation used for the investigations did not allow to draw conclusions about the distribution of materials in multilayer structures. For this reason, it still remains necessary to analyse cross-sections of samples for a

  11. Insights into the Activity and Deactivation of the Methanol-to-Olefins Process over Different Small-Pore Zeolites As Studied with Operando UV-vis Spectroscopy.

    Science.gov (United States)

    Goetze, Joris; Meirer, Florian; Yarulina, Irina; Gascon, Jorge; Kapteijn, Freek; Ruiz-Martínez, Javier; Weckhuysen, Bert M

    2017-06-02

    The nature and evolution of the hydrocarbon pool (HP) species during the Methanol-to-Olefins (MTO) process for three small-pore zeolite catalysts, with a different framework consisting of large cages interconnected by small eight-ring windows (CHA, DDR, and LEV) was studied at reaction temperatures between 350 and 450 °C using a combination of operando UV-vis spectroscopy and online gas chromatography. It was found that small differences in cage size, shape, and pore structure of the zeolite frameworks result in the generation of different hydrocarbon pool species. More specifically, it was found that the large cage of CHA results in the formation of a wide variety of hydrocarbon pool species, mostly alkylated benzenes and naphthalenes. In the DDR cage, 1-methylnaphthalene is preferentially formed, while the small LEV cage generally contains fewer hydrocarbon pool species. The nature and evolution of these hydrocarbon pool species was linked with the stage of the reaction using a multivariate analysis of the operando UV-vis spectra. In the 3-D pore network of CHA, the reaction temperature has only a minor effect on the performance of the MTO catalyst. However, for the 2-D pore networks of DDR and LEV, an increase in the applied reaction temperature resulted in a dramatic increase in catalytic activity. For all zeolites in this study, the role of the hydrocarbon species changes with reaction temperature. This effect is most clear in DDR, in which diamantane and 1-methylnaphthalene are deactivating species at a reaction temperature of 350 °C, whereas at higher temperatures diamantane formation is not observed and 1-methylnaphthalene is an active species. This results in a different amount and nature of coke species in the deactivated catalyst, depending on zeolite framework and reaction temperature.

  12. The translucency of dental composites investigated by UV-VIS spectroscopy

    International Nuclear Information System (INIS)

    Dumitrescu, L. Silaghi; Pastrav, O.; Prejmerean, C.; Prodan, D.; Boboia, S.; Codruta, S.; Moldovan, M.

    2013-01-01

    Translucency is the property of a material to partially transmit and diffuse incident light, and can be described as a partial opacity or a state between complete opacity and complete transparency. The purpose of this study is to evaluate the translucency index of resin composites according to their chemical structure and to the light source used for curing. Our study was achieved on four commercial composite samples (30 mm × 2 mm) cured with two different lamps (Optilux - halogen bulb and Ultralight - LED). Measurements were made with a UV-VIS spectrophotometer, and the reflection spectrum was recorded in the 380-770 nm region on white and black, compared with a SPECTRALON standard white. For all materials cured with the LED lamp on the glossy sides, the best results were given by Tetric Evo Ceram followed by Filtek Supreme, Restacril RO and Premise. The measurements made on samples cured with an Optilux lamp, to the smooth and rough sides of the samples, revealed that the highest index of translucency is provided by Tetric Evo Ceram on the smooth side, followed by Filtek Supreme, Restacril RO and Premises. We can say that the translucency of the composites is mostly determined by the chemical composition of the material, which is observed from transmittance values recorded for each sample, and by the source of radiation applied on the sample

  13. The translucency of dental composites investigated by UV-VIS spectroscopy

    Science.gov (United States)

    Dumitrescu, L. Silaghi; Pastrav, O.; Prejmerean, C.; Prodan, D.; Boboia, S.; Codruta, S.; Moldovan, M.

    2013-11-01

    Translucency is the property of a material to partially transmit and diffuse incident light, and can be described as a partial opacity or a state between complete opacity and complete transparency. The purpose of this study is to evaluate the translucency index of resin composites according to their chemical structure and to the light source used for curing. Our study was achieved on four commercial composite samples (30 mm × 2 mm) cured with two different lamps (Optilux - halogen bulb and Ultralight - LED). Measurements were made with a UV-VIS spectrophotometer, and the reflection spectrum was recorded in the 380-770 nm region on white and black, compared with a SPECTRALON standard white. For all materials cured with the LED lamp on the glossy sides, the best results were given by Tetric Evo Ceram followed by Filtek Supreme, RestacrilRO and Premise. The measurements made on samples cured with an Optilux lamp, to the smooth and rough sides of the samples, revealed that the highest index of translucency is provided by Tetric Evo Ceram on the smooth side, followed by Filtek Supreme, RestacrilRO and Premises. We can say that the translucency of the composites is mostly determined by the chemical composition of the material, which is observed from transmittance values recorded for each sample, and by the source of radiation applied on the sample.

  14. Quality control of test iodine in urine by spectrophotometry UV-Vis

    Science.gov (United States)

    Huda, Thorikul; Nafisah, Durotun; Kumorowulan, Suryati; Lestari, Sri

    2017-12-01

    A quality control of iodine test in with UV-Vis spectrophotometry has been done. The purpose of this research is to find out whether the test results of samples conducted by Clinical Office of Research and Development Of GAKI (BP2GAKI) laboratory are still controlled, feasible and reliable, and still consistent over time, as indicated by the control chart. Quality control parameters are linearity, precision, accuracy, limit of detection, and limit of quantification. Based on the quality control that has been done, obtained linearity (r)= -0.9974, the detection limit and the limit of quantitation are respectively 2.26 µg/L and 7.54 µg/L, while the accuracy is calculated by %recovery and precision with value % RSD are 97.4161% and 1.7136% respectively. The quality control of iodine test in urine using the control chart shows excellent or stable results for 30 days and no variation of the results is very different for each day.

  15. Optofluidic UV-Vis spectrophotometer for online monitoring of photocatalytic reactions.

    Science.gov (United States)

    Wang, Ning; Tan, Furui; Zhao, Yu; Tsoi, Chi Chung; Fan, Xudong; Yu, Weixing; Zhang, Xuming

    2016-06-29

    On-chip integration of optical detection units into the microfluidic systems for online monitoring is highly desirable for many applications and is also well in line with the spirit of optofluidics technology-fusion of optics and microfluidics for advanced functionalities. This paper reports the construction of a UV-Vis spectrophotometer on a microreactor, and demonstrates the online monitoring of the photocatalytic degradations of methylene blue and methyl orange under different flow rates and different pH values by detecting the intensity change and/or the peak shift. The integrated device consists of a TiO2-coated glass substrate, a PDMS micro-sized reaction chamber and two flow cells. By comparing with the results of commercial equipment, we have found that the measuring range and the sensitivity are acceptable, especially when the transmittance is in the range of 0.01-0.9. This integrated optofluidic device can significantly cut down the test time and the sample volume, and would provide a versatile platform for real-time characterization of photochemical performance. Moreover, its online monitoring capability may enable to access the usually hidden information in biochemical reactions like intermediate products, time-dependent processes and reaction kinetics.

  16. Simultaneous Determination of Caffeine and Chlorogenic Acids in Green Coffee by UV/Vis Spectroscopy

    Directory of Open Access Journals (Sweden)

    G. Navarra

    2017-01-01

    Full Text Available A simple method for the simultaneous determination of caffeine and chlorogenic acids content in green coffee was reported. The method was based on the use of UV/Vis absorption. It is relevant that the quantification of both caffeine and chlorogenic acids was performed without their preliminary chemical separation despite their spectral overlap in the range 250–350 nm. Green coffee was extracted with 70% ethanol aqueous solution; then the solution was analyzed by spectroscopy. Quantitative determination was obtained analytically through deconvolution of the absorption spectrum and by applying the Lambert-Beer law. The bands used for the deconvolution were the absorption bands of both caffeine and chlorogenic acids standards. The molar extinction coefficients for caffeine and chlorogenic acid in ethanol solution at 70% were calculated by using the chemical standards; the estimated values were ε(272 nm=12159±97 M−1 cm−1 for caffeine and ε(330 nm=27025±190 M−1 cm−1 for chlorogenic acids molecules, respectively. The estimate of concentration values was in agreement with the one obtained by High Performance Liquid Chromatography quantification. The method is fast and simple and allows us to realize routine controls during the coffee production. In addition, it could be applied on roasted coffee and espresso coffee.

  17. Study of PVDF/Graphene oxide nanocomposites by UV-Vis analysis

    International Nuclear Information System (INIS)

    Pereira, Juliana V.

    2013-01-01

    In this work we have prepared nanocomposites made by mixing Poly (vinylidene fluoride) [PVDF] and grapheme oxide nanosheets (GO) aiming to find dosimetric properties for applications in high dose dosimetry. Graphene Oxides (GO) nanosheets were synthesized by the Hummers method, using graphite supplied by Aldrich as the starting material. Nanocomposites were produced by mixing solved PDVF in DMAc with GO dispersed in an aqueous solution by sonication. The samples were irradiated with a Co-60 source at constant dose rate (12 kGy/h), with doses ranging from 50 to 1,000 kGy. The UV-Vis and spectrophotometry have been used to monitor the appearing of C=C conjugated bonds and radio-oxidation of carbon (C=O). The PVDF/OG nanocomposites prepared with 1.88 at.% of OG presented the best dosimetric properties. In this material, UVVis spectrometry has revealed that the absorbance intensities at 250 nm can be used for high dosimetry purposes for gamma doses ranging from 100 to 750 kGy. In this range, it is possible to observe a linear relationship between Abs and Dose. (author)

  18. Inline UV/Vis spectroscopy as PAT tool for hot-melt extrusion.

    Science.gov (United States)

    Wesholowski, Jens; Prill, Sebastian; Berghaus, Andreas; Thommes, Markus

    2018-01-11

    Hot-melt extrusion on co-rotating twin screw extruders is a focused technology for the production of pharmaceuticals in the context of Quality by Design. Since it is a continuous process, the potential for minimizing product quality fluctuation is enhanced. A typical application of hot-melt extrusion is the production of solid dispersions, where an active pharmaceutical ingredient (API) is distributed within a polymer matrix carrier. For this dosage form, the product quality is related amongst others to the drug content. This can be monitored on- or inline as critical quality attribute by a process analytical technology (PAT) in order to meet the specific requirements of Quality by Design. In this study, an inline UV/Vis spectrometer from ColVisTec was implemented in an early development twin screw extruder and the performance tested in accordance to the ICH Q2 guideline. Therefore, two API (carbamazepine and theophylline) and one polymer matrix (copovidone) were considered with the main focus on the quantification of the drug load. The obtained results revealed the suitability of the implemented PAT tool to quantify the drug load in a typical range for pharmaceutical applications. The effort for data evaluation was minimal due to univariate data analysis, and in combination with a measurement frequency of 1 Hz, the system is sufficient for real-time data acquisition.

  19. Thermal edible oil evaluation by UV-Vis spectroscopy and chemometrics.

    Science.gov (United States)

    Gonçalves, Rhayanna P; Março, Paulo H; Valderrama, Patrícia

    2014-11-15

    Edible oils such as colza, corn, sunflower, soybean and olive were analysed by UV-Vis spectroscopy and Multivariate Curve Resolution with Alternating Least Squares (MCR-ALS). When vegetable oils were heated at high temperatures (frying), oxidation products were formed which were harmful to human health in addition to degrading the antioxidants present, and this study aimed to evaluate tocopherol (one antioxidant present in oils) and the behaviour of oxidation products in edible oils. The MCR-ALS results showed that the degradation started at 110°C and 85°C, respectively, for sunflower and colza oils, while tocopherol concentration decreased and oxidation products increased starting at 70°C in olive oil. In soybean and corn oils, tocopherol concentration started to decrease and oxidation products increased at 50°C. The results suggested that sunflower, colza and olive oils offered more resistance to increasing temperatures, while soybean and corn oils were less resistant. Copyright © 2014 Elsevier Ltd. All rights reserved.

  20. Headspace single-drop microextraction coupled to microvolume UV-vis spectrophotometry for iodine determination

    International Nuclear Information System (INIS)

    Pena-Pereira, Francisco; Lavilla, Isela; Bendicho, Carlos

    2009-01-01

    Headspace single-drop microextraction has been combined with microvolume UV-vis spectrophotometry for iodine determination. Matrix separation and preconcentration of iodide following in situ volatile iodine generation and extraction into a microdrop of N,N'-dimethylformamide is performed. An exhaustive characterization of the microextraction system and the experimental variables affecting iodine generation from iodide was carried out. The procedure employed consisted of exposing 2.5 μL of N,N'-dimethylformamide to the headspace of a 10 mL acidic (H 2 SO 4 2 mol L -1 ) aqueous solution containing 1.7 mol L -1 Na 2 SO 4 for 7 min. Addition of 1 mL of H 2 O 2 1 mol L -1 for in situ iodine generation was performed. The limit of detection was determined as 0.69 μg L -1 . The repeatability, expressed as relative standard deviation, was 4.7% (n = 6). The calibration working range was from 5 to 200 μg L -1 (r 2 = 0.9991). The large preconcentration factor obtained, ca. 623 in only 7 min, compensate for the 10-fold loss in sensitivity caused by the decreased optical path, which results in improved detection limits as compared to spectrophotometric measurements carried out with conventional sample cells. The method was successfully applied to the determination of iodine in water, pharmaceutical and food samples

  1. Optofluidic UV-Vis spectrophotometer for online monitoring of photocatalytic reactions

    Science.gov (United States)

    Wang, Ning; Tan, Furui; Zhao, Yu; Tsoi, Chi Chung; Fan, Xudong; Yu, Weixing; Zhang, Xuming

    2016-06-01

    On-chip integration of optical detection units into the microfluidic systems for online monitoring is highly desirable for many applications and is also well in line with the spirit of optofluidics technology-fusion of optics and microfluidics for advanced functionalities. This paper reports the construction of a UV-Vis spectrophotometer on a microreactor, and demonstrates the online monitoring of the photocatalytic degradations of methylene blue and methyl orange under different flow rates and different pH values by detecting the intensity change and/or the peak shift. The integrated device consists of a TiO2-coated glass substrate, a PDMS micro-sized reaction chamber and two flow cells. By comparing with the results of commercial equipment, we have found that the measuring range and the sensitivity are acceptable, especially when the transmittance is in the range of 0.01-0.9. This integrated optofluidic device can significantly cut down the test time and the sample volume, and would provide a versatile platform for real-time characterization of photochemical performance. Moreover, its online monitoring capability may enable to access the usually hidden information in biochemical reactions like intermediate products, time-dependent processes and reaction kinetics.

  2. UV-VIS Spectroscopy Applied to Stratospheric Chemistry, Methods and Results

    Energy Technology Data Exchange (ETDEWEB)

    Karlsen, K.

    1996-03-01

    This paper was read at the workshop ``The Norwegian Climate and Ozone Research Programme`` held on 11-12 March 1996. Numerous observations and modeling have shown with a very high degree of certainty that the man-made emissions of chlorofluorocarbons (CFC) and halons are responsible for the Antarctica ozone hole. It is also evident that the ozone layer of the Northern Hemisphere has suffered a certain decline over the last 10-15 years, possibly because of CFC and halons. 20-30% of the observed reduction is ascribed to coupled chlorine and bromine chemistry via a catalytic cycle resulting in the net conversion of 2O{sub 3} to 3O{sub 2}. But the details are not fully understood. The author plans to assemble a UV-VIS spectrometer for measuring the species OClO and BrO and to compare and discuss measured diurnal variations of OClO and BrO with model calculations. The use of Differential Optical Absorption Spectroscopy (DOAS) is discussed and some results from late 1995 presented. 6 refs., 2 figs.

  3. Study of Interaction between Cadmium and Bovine Serum Albumin with UV-Vis Spectrocopy Approach

    Science.gov (United States)

    Suhartono, E.; Thalib, I.; Aflanie, I.; Noor, Z.; Idroes, R.

    2018-05-01

    This study aims to explain the interaction of cadmium (Cd) with serum albumin through visible light (UV-Vis) spectroscopy approach. This study is an in vitro experimental study using Cd with several concentrations and Bovine Serum Albumin (BSA). Each solution was then incubated for 10 min at 37°C, and measured the absorbance at 220-300 nm. The absorbance data is then presented in graphical form. From the graph, a linear equation will appear to calculate the value of metal binding constants (K) to proteins. Also, in this present study we analsyed the ratio between A220 and A220 to identify changes in the protein region especially tyrosine and peptide bonds. The results show that the addition of Cd in different concentrations could increase the absorbance with a constant value (K) = 1.634. Based on the result, it seems the addition of Cd in different concentrations will lead the reaction to form BSA-Cd. Also, the result shows that the ration of A220/A280 were decreased with the increasing of Cd concentration. In conclusion, the addition of Cd could interact and changes the protein structure in BSA.

  4. UV-Vis spectroscopy and solvatochromism of the tyrosine kinase inhibitor AG-1478

    Science.gov (United States)

    Khattab, Muhammad; Wang, Feng; Clayton, Andrew H. A.

    2016-07-01

    The effect of twenty-one solvents on the UV-Vis spectrum of the tyrosine kinase inhibitor AG-1478 was investigated. The absorption spectrum in the range 300-360 nm consisted of two partially overlapping bands at approximately 340 nm and 330 nm. The higher energy absorption band was more sensitive to solvent and exhibited a peak position that varied from 327 nm to 336 nm, while the lower energy absorption band demonstrated a change in peak position from 340 nm to 346 nm in non-chlorinated solvents. The fluorescence spectrum of AG-1478 was particularly sensitive to solvent. The wavelength of peak intensity varied from 409 nm to 495 nm with the corresponding Stokes shift in the range of 64 nm to 155 nm (4536 cm- 1 to 9210 cm- 1). We used a number of methods to assess the relationship between spectroscopic properties and solvent properties. The detailed analysis revealed that for aprotic solvents, the peak position of the emission spectrum in wavenumber scale correlated with the polarity (dielectric constant or ET(30)) of the solvent. In protic solvents, a better correlation was observed between the hydrogen bonding power of the solvent and the position of the emission spectrum. Moreover, the fluorescence quantum yields were larger in aprotic solvents as compared to protic solvents. This analysis underscores the importance of polarity and hydrogen-bonding environment on the spectroscopic properties of AG-1478. These studies will assume relevance in understanding the interaction of AG-1478 in vitro and in vivo.

  5. Towards a NNORSY Ozone Profile ECV from European Nadir UV/VIS Measurements

    Science.gov (United States)

    Felder, Martin; Kaifel, Anton; Huckle, Roger

    2010-12-01

    The Neural Network Ozone Retrieval System (NNORSY) has been adapted and applied to several different satellite instruments, including the backscatter UV/VIS instruments ERS2-GOME, SCIAMACHY and METOP-GOME-2. The retrieved long term ozone field hence spans the years 1995 till now. To provide target data for training the neural networks, the lower parts of the atmosphere are sampled by ozone sondes from the WOUDC and SHADOZ data archives. Higher altitudes are covered by a variety of limb-sounding instruments, including the SAGE and POAM series, HALOE, ACE-FTS and AURA-MLS. In this paper, we show ozone profile time series over the entire time range to demonstrate the "out-of-the-box" consistency and homogeneity of our data across the three different nadir sounders, i.e. without any kind of tuning applied. These features of Essential Climate Variable (ECV) datasets [1] also lie at the heart of the recently announced ESA Climate Change Initiative, to which we hope to contribute in the near future.

  6. Spectral information (gas, liquid and solid phase from EUV-VUV-UV-Vis-NIR) and related data (e.g. information concerning publications on quantum yield studies or photolysis studies) from published papers

    Science.gov (United States)

    Noelle, A.; Hartmann, G. K.; Martin-Torres, F. J.

    2010-05-01

    The science-softCon "UV/Vis+ Spectra Data Base" is a non-profit project established in August 2000 and is operated in accordance to the "Open Access" definitions and regulations of the CSPR Assessment Panel on Scientific Data and Information (International Council for Science, 2004, HYPERLINK "http://www.science-softcon.de/spectra/cspr.pdf" ICSU Report of the CSPR Assessment Panel on Data and Information; ISBN 0-930357-60-4). The on-line database contains currently about 5600 spectra (from low to very high resolution, at different temperatures and pressures) and datasheets (metadata) of about 850 substances. Additional spectra/datasheets will be added continuously. In addition more than 250 links to on-line free available original publications are provided. The interdisciplinary of this photochemistry database provides a good interaction between different research areas. So, this database is an excellent tool for scientists who investigate on different fields such as atmospheric chemistry, astrophysics, agriculture, analytical chemistry, environmental chemistry, medicine, remote sensing, etc. To ensure the high quality standard of the fast growing UV/Vis+ Spectra Data Base an international "Scientific Advisory Group" (SAG) has been established in 2004. Because of the importance of maintenance of the database the support of the scientific community is crucial. Therefore we would like to encourage all scientists to support this data compilation project thru the provision of new or missing spectral data and information.

  7. Evaluation of the release characteristics of covalently attached or electrostatically bound biocidal polymers utilizing SERS and UV-Vis absorption

    Directory of Open Access Journals (Sweden)

    G. N. Mathioudakis

    2016-09-01

    Full Text Available In this work, biocidal polymers with antimicrobial quaternized ammonium groups introduced in the polymer biocidal chains either through covalent attachment or electrostatic interaction have been separately incorporated in a poly (methyl methacrylate polymer matrix. The objective of present study was to highlight the release characteristics of biocidal polymers, primarily in saline but also in water ethanol solutions, utilizing UV-Vis absorption and Surface Enhanced Raman Scattering (SERS. It is shown that through the combination of UV-Vis and SERS techniques, upon the release process, it is possible the discrimination of the polymeric backbone and the electrostatically bound biocidal species. Moreover, it is found that electrostatically bound and covalently attached biocidal species show different SERS patterns. The long term aim is the development of antimicrobial polymeric materials containing both ionically bound and covalently attached quaternary ammonium thus achieving a dual functionality in a single component polymeric design.

  8. Influence of uranyl dibutylphosphate on the UV/VIS spectrophotometric online monitoring of uranium in tributylphosphate/hydrocarbon solvent

    International Nuclear Information System (INIS)

    Creech, E.T.; Rutenberg, A.C.; Smithwick, R.W.; Seals, R.D.

    1984-01-01

    In the uranium recovery process at the Y-12 Plant uranium is recovered from aqueous uranyl solutions by extraction into a solvent consisting of 30% tributylphosphate (TBP) and 70% hydrocarbon solvent. Within this process the uranium is continuously monitored by a UV/VIS absorbance measurement of the uranyl/tributylphosphate complex in the organic phase. The uranium is then further extracted from the organic phase to a final water phase. Dibutylphosphate (DBP), which is a decomposition product of TBP, builds up in the organic solvent. A very strong complex of uranyl/dibutylphosphate is formed which cannot be extracted into the aqueous phase. Prior to this work the uranyl/dibutylphosphate complex absorbance was assumed to be the same as the uranyl tributylphosphate complex. To determine the effect of the presence of uranyl/dibutylphosphate on the continuous UV/VIS monitor required (a) the purification of commercial dibutylphosphate, (b) the synthesis, and (c) the characterization of uranyl/dibutylphosphate

  9. Online in-tube microextractor coupled with UV-Vis spectrophotometer for bisphenol A detection.

    Science.gov (United States)

    Poorahong, Sujittra; Thammakhet, Chongdee; Thavarungkul, Panote; Kanatharana, Proespichaya

    2013-01-01

    A simple and high extraction efficiency online in-tube microextractor (ITME) was developed for bisphenol A (BPA) detection in water samples. The ITME was fabricated by a stepwise electrodeposition of polyaniline, polyethylene glycol and polydimethylsiloxane composite (CPANI) inside a silico-steel tube. The obtained ITME coupled with UV-Vis detection at 278 nm was investigated. By this method, the extraction and pre-concentration of BPA in water were carried out in a single step. Under optimum conditions, the system provided a linear dynamic range of 0.1 to 100 μM with a limit of detection of 20 nM (S/N ≥3). A single in-tube microextractor had a good stability of more than 60 consecutive injections for 10.0 μM BPA with a relative standard deviation of less than 4%. Moreover, a good tube-to-tube reproducibility and precision were obtained. The system was applied to detect BPA in water samples from six brands of baby bottles and the results showed good agreement with those obtained from the conventional GC-MS method. Acceptable percentage recoveries from the spiked water samples were obtained, ranging from 83-102% for this new method compared with 73-107% for the GC-MS standard method. This new in-tube CPANI microextractor provided an excellent extraction efficiency and a good reproducibility. In addition, it can also be easily applied for the analysis of other polar organic compounds contaminated in water sample.

  10. Experimental conditions affecting the kinetics of aqueous HCN polymerization as revealed by UV-vis spectroscopy.

    Science.gov (United States)

    Marín-Yaseli, Margarita R; Moreno, Miguel; de la Fuente, José L; Briones, Carlos; Ruiz-Bermejo, Marta

    2018-02-15

    HCN polymerization is one of the most important and fascinating reactions in prebiotic chemistry, and interest in HCN polymers in the field of materials science is growing. However, little is known about the kinetics of the HCN polymerization process. In the present study, a first approach to the kinetics of two sets of aqueous HCN polymerizations, from NH 4 CN and NaCN, at middle temperatures between 4 and 38°C, has been carried out. For each series, the presence of air and salts in the reaction medium has been systematically explored. A previous kinetic analysis was conducted during the conversion of the insoluble black HCN polymers obtained as gel fractions in these precipitation polymerizations for a reaction of one month, where a limit conversion was achieved at the highest polymerization temperature. The kinetic description of the gravimetric data for this complex system shows a clear change in the linear dependence with the polymerization temperature for the reaction from NH 4 CN, besides a relevant catalytic effect of ammonium, in comparison with those data obtained from the NaCN series. These results also demonstrated the notable influence of air, oxygen, and the saline medium in HCN polymer formation. Similar conclusions were reached when the sol fractions were monitored by UV-vis spectroscopy, and a Hill type correlation was used to describe the polymerization profiles obtained. This technique was chosen because it provides an easy, prompt and fast method to follow the evolution of the liquid or continuous phase of the process under study. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. UV-vis in situ spectrometry data mining through linear and non linear analysis methods

    Directory of Open Access Journals (Sweden)

    Liliana López-Kleine

    2014-01-01

    Full Text Available Los espectrómetros UV-visibles son captores que registran la absorbancia de luz emitida por partículas suspendidas en el agua a diferentes longitudes de onda y proporcionan mediciones en continuo, las cuales pueden ser interpretadas como concentraciones de parámetros comúnmente usados para evaluar el estado físico-químico de cuerpos de agua. Parámetros clásicos usados para detectar la presencia de contaminación en el agua son los sólidos suspendidos totales (TSS y la demanda química de oxígeno (CDO. Métodos de análisis flexibles y eficientes son necesarios para extraer información útil para fines de gestión y monitoreo a partir de los datos multivariados que proporcionan los captores. Se han usado métodos de calibración de tipo regresión parcial por mínimos cuadrados parciales (PLS. Varios autores han demostrado la necesidad de realizar la calibración para cada tipo de datos y cada cuerpo de agua, así como explorar métodos de análisis lineales y no lineales para el análisis de datos UV-visible y para determinar su relación con parámetros clásicos. En este trabajo se aplican métodos de análisis multivariado lineales y no lineales para la minería de datos UV-vis de alta dimensión, los cuales resultan útiles para la identificación de relaciones entre parámetros y longitudes de onda, la detección de muestras atípicas, así como la detección de estructuras no lineales en los datos.

  12. UV-Vis spectroscopy and solvatochromism of the tyrosine kinase inhibitor AG-1478.

    Science.gov (United States)

    Khattab, Muhammad; Wang, Feng; Clayton, Andrew H A

    2016-07-05

    The effect of twenty-one solvents on the UV-Vis spectrum of the tyrosine kinase inhibitor AG-1478 was investigated. The absorption spectrum in the range 300-360nm consisted of two partially overlapping bands at approximately 340nm and 330nm. The higher energy absorption band was more sensitive to solvent and exhibited a peak position that varied from 327nm to 336nm, while the lower energy absorption band demonstrated a change in peak position from 340nm to 346nm in non-chlorinated solvents. The fluorescence spectrum of AG-1478 was particularly sensitive to solvent. The wavelength of peak intensity varied from 409nm to 495nm with the corresponding Stokes shift in the range of 64nm to 155nm (4536cm(-1) to 9210cm(-1)). We used a number of methods to assess the relationship between spectroscopic properties and solvent properties. The detailed analysis revealed that for aprotic solvents, the peak position of the emission spectrum in wavenumber scale correlated with the polarity (dielectric constant or ET(30)) of the solvent. In protic solvents, a better correlation was observed between the hydrogen bonding power of the solvent and the position of the emission spectrum. Moreover, the fluorescence quantum yields were larger in aprotic solvents as compared to protic solvents. This analysis underscores the importance of polarity and hydrogen-bonding environment on the spectroscopic properties of AG-1478. These studies will assume relevance in understanding the interaction of AG-1478 in vitro and in vivo. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Inter-laboratory comparisons of hexenuronic acid measurements in kraft eucalyptus pulps using a UV-Vis spectroscopic method

    Science.gov (United States)

    J.Y. Zhu; H.F Zhou; Chai X.S.; Donna Johannes; Richard Pope; Cristina Valls; M. Blanca Roncero

    2014-01-01

    An inter-laboratory comparison of a UV-Vis spectroscopic method (TAPPI T 282 om-13 “Hexeneuronic acid content of chemical pulp”) for hexeneuronic acid measurements was conducted using three eucalyptus kraft pulps. The pulp samples were produced in a laboratory at kappa numbers of approximately 14, 20, and 35. The hexeneuronic acid contents of the three pulps were...

  14. Simultaneous FTIR/UV-Vis study of reactions over metallo-zeolites. Approach to quantitative in situ studies

    Czech Academy of Sciences Publication Activity Database

    Sobalík, Zdeněk; Jíša, Kamil; Jirglová, Hana; Bernauer, B.

    2007-01-01

    Roč. 126, 1-2 (2007), s. 73-80 ISSN 0920-5861 R&D Projects: GA AV ČR 1ET400400413; GA ČR GA104/06/1254; GA ČR GA203/05/2309 Institutional research plan: CEZ:AV0Z40400503 Keywords : metallo-zeolites * FTIR/UV-Vis * adsorption * modeling * in-situ Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.764, year: 2007

  15. The Structure of p-Aminobenzoic Acid in Water: Studies Combining UV-Vis, NEXAFS and RIXS Spectroscopies

    International Nuclear Information System (INIS)

    Gainar, A; Stevens, J S; Schroeder, S L M; Suljoti, E; Xiao, J; Golnak, R; Aziz, E F

    2016-01-01

    NEXAFS-RIXS and home laboratory-based UV-Vis absorption spectroscopy are combined to examine the speciation and electronic structure of para -aminobenzoic acid (PABA) in aqueous solution as a function of pH. DFT and TD-DFT electronic structure calculations reproduce the experimental trends and provide a correlation between the experimental HOMO↔LUMO gap as well as the electronic transitions between molecular orbitals in the non-ionic, anionic and cationic forms of PABA. (paper)

  16. OD bands in the IR spectra of a deuterated soda-lime-silica glass

    Energy Technology Data Exchange (ETDEWEB)

    Peuker, C.; Brzezinka, K.W.; Gaber, M.; Kohl, A.; Geissler, H. [Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin (Germany)

    2001-07-01

    IR spectra of a deuterated glass of the composition (in mol%) 16 Na{sub 2}O . 10 CaO . 74 SiO{sub 2} complete earlier spectroscopic studies on water-poor soda-lime-silica glasses. The approved IR spectroscopic method of the deuterium exchange allows a reliable assignment of the hydroxyl bands also in the case of glasses. By spectra comparison the assignment of the IR bands at 3500 and 2800 cm{sup -1} to hydroxyl groups with different hydrogen bonding is verified. The IR band at about 4500 cm{sup -1} is interpreted as both a combination of the stretching vibrations {nu}O-H and {nu}Si-OH and a combination of the stretching vibration {nu}O-H and the deformation vibration {delta}SiOH. The bands at 1763 and 1602 cm{sup -1} are attributed to combination vibrations of the glass network. (orig.)

  17. Preparation and Characterization of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3 (tn=propane-1,3-diamine)

    DEFF Research Database (Denmark)

    Brorson, Michael; Galsbøl, Frode; Simonsen, Kim

    1998-01-01

    for the preparation of [Rh(tn)3]Cl3 in quantitative yield from Rh(thtp)3Cl3 is also given. The complexes were characterized by 1H and 13C NMR and by UV/VIS spectroscopy. The conformation of the six-membered chelate rings of [Ir(tn)3]3+ in the solid state was determined by single-crystal X-ray diffraction of [Ir(tn)3......Procedures are given for the preparation and isolation of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3, (tn=propane-1,3-diamine). The compounds were prepared by the use of Ir(thtp)3Cl3 (thtp=tetrahydrothiophene) as starting material, using either DMSO or neat tn as solvent. A procedure......] [Co(CN)6] x 5H2O. The three chelate rings all adopt the energetically favoured chair conformation; however, the overall idealized symmetry is C1. A comparative ligand field analysis, based on Gaussian resolution of the solution UV/VIS spectra for a number of homoleptic [M(N6)]3+ (M=CoIII, RhIII, Ir...

  18. Fuzzy clustering evaluation of the discrimination power of UV-Vis and (±) ESI-MS detection system in individual or coupled RPLC for characterization of Ginkgo Biloba standardized extracts.

    Science.gov (United States)

    Medvedovici, Andrei; Albu, Florin; Naşcu-Briciu, Rodica Domnica; Sârbu, Costel

    2014-02-01

    Discrimination power evaluation of UV-Vis and (±) electrospray ionization/mass spectrometric techniques, (ESI-MS) individually considered or coupled as detectors to reversed phase liquid chromatography (RPLC) in the characterization of Ginkgo Biloba standardized extracts, is used in herbal medicines and/or dietary supplements with the help of Fuzzy hierarchical clustering (FHC). Seventeen batches of Ginkgo Biloba commercially available standardized extracts from seven manufacturers were measured during experiments. All extracts were within the criteria of the official monograph dedicated to dried refined and quantified Ginkgo extracts, in the European Pharmacopoeia. UV-Vis and (±) ESI-MS spectra of the bulk standardized extracts in methanol were acquired. Additionally, an RPLC separation based on a simple gradient elution profile was applied to the standardized extracts. Detection was made through monitoring UV absorption at 220 nm wavelength or the total ion current (TIC) produced through (±) ESI-MS analysis. FHC was applied to raw, centered and scaled data sets, for evaluating the discrimination power of the method with respect to the origins of the extracts and to the batch to batch variability. The discrimination power increases with the increase of the intrinsic selectivity of the spectral technique being used: UV-Vis

  19. Investigations of interhydrogen bond dynamical coupling effects in the polarized IR spectra of acetanilide crystals.

    Science.gov (United States)

    Flakus, Henryk T; Michta, Anna

    2010-02-04

    This Article presents the investigation results of the polarized IR spectra of the hydrogen bond in acetanilide (ACN) crystals measured in the frequency range of the proton and deuteron stretching vibration bands, nu(N-H) and nu(N-D). The basic spectral properties of the crystals were interpreted quantitatively in terms of the "strong-coupling" theory. The model of the centrosymmetric dimer of hydrogen bonds postulated by us facilitated the explanation of the well-developed, two-branch structure of the nu(N-H) and nu(N-D) bands as well as the isotopic dilution effects in the spectra. On the basis of the linear dichroic and temperature effects in the polarized IR spectra of ACN crystals, the H/D isotopic "self-organization" effects were revealed. A nonrandom distribution of hydrogen isotope atoms (H or D) in the lattice was deduced from the spectra of isotopically diluted ACN crystals. It was also determined that identical hydrogen isotope atoms occupy both hydrogen bonds in the dimeric systems, where each hydrogen bond belongs to a different chain. A more complex fine structure pattern of nu(N-H) and nu(N-D) bands in ACN spectra in comparison with the spectra of other secondary amides (e.g., N-methylacetamide) can be explained in terms of the "relaxation" theory of the IR spectra of hydrogen-bonded systems.

  20. Electronic structure and spectroscopic properties of mononuclear manganese(III) Schiff base complexes: a systematic study on [Mn(acen)X] complexes by EPR, UV/vis, and MCD spectroscopy (X = Hal, NCS).

    Science.gov (United States)

    Westphal, Anne; Klinkebiel, Arne; Berends, Hans-Martin; Broda, Henning; Kurz, Philipp; Tuczek, Felix

    2013-03-04

    The manganese(III) Schiff base complexes [Mn(acen)X] (H2acen: N,N'-ethylenebis(acetylacetone)imine, X: I(-), Br(-), Cl(-), NCS(-)) are considered as model systems for a combined study of the electronic structure using vibrational, UV/vis absorption, parallel-mode electron paramagnetic resonance (EPR) and low-temperature magnetic circular dichroism (MCD) spectroscopy. By variation of the co-ligand X, the influence of the axial ligand field within a given square-pyramidal coordination geometry on the UV/vis, EPR, and MCD spectra of the title compounds is investigated. Between 25000 and 35000 cm(-1), the low-temperature MCD spectra are dominated by two very intense, oppositely signed pseudo-A terms, referred to as "double pseudo-A terms", which change their signs within the [Mn(acen)X] series dependent on the axial ligand X. Based on molecular orbital (MO) and symmetry considerations, these features are assigned to π(n.b.)(s, a) → yz, z(2) ligand-to-metal charge transfer transitions. The individual MCD signs are directly determined from the calculated MOs of the [Mn(acen)X] complexes. The observed sign change is explained by an inversion of symmetry among the π(n.b.)(s, a) donor orbitals which leads to an interchange of the positive and negative pseudo-A terms constituting the "double pseudo-A term".

  1. The effect of different propolis harvest methods on its lead contents determined by ET AAS and UV-visS

    Energy Technology Data Exchange (ETDEWEB)

    Sales, A. [Department of Analytical Chemistry, Faculty of Biochemistry, Chemistry and Pharmacy, National University of Tucuman, Ayacucho 471, 4000 Tucuman (Argentina)]. E-mail: amsales@fbqf.unt.edu.ar; Alvarez, A. [National Institute of Agricultural Technology (INTA), Experimental Station Famailla, Ruta 301, Km 32, Famailla, Tucuman (Argentina); Areal, M. Rodriguez [Department of Analytical Chemistry, Faculty of Biochemistry, Chemistry and Pharmacy, National University of Tucuman, Ayacucho 471, 4000 Tucuman (Argentina); Maldonado, L. [National Institute of Agricultural Technology (INTA), Experimental Station Famailla, Ruta 301, Km 32, Famailla, Tucuman (Argentina); Marchisio, P. [Department of Analytical Chemistry, Faculty of Biochemistry, Chemistry and Pharmacy, National University of Tucuman, Ayacucho 471, 4000 Tucuman (Argentina); Rodriguez, M. [Department of Analytical Chemistry, Faculty of Biochemistry, Chemistry and Pharmacy, National University of Tucuman, Ayacucho 471, 4000 Tucuman (Argentina); Bedascarrasbure, E. [National Institute of Agricultural Technology (INTA), Experimental Station Famailla, Ruta 301, Km 32, Famailla, Tucuman (Argentina)

    2006-10-11

    Argentinean propolis is exported to different countries, specially Japan. The market demands propolis quality control according to international standards. The analytical determination of some metals, as lead in food, is very important for their high toxicity even in low concentrations and because of their harmful effects on health. Flavonoids, the main bioactive compounds of propolis, tend to chelate metals as lead, which becomes one of the main polluting agents of propolis. The lead found in propolis may come from the atmosphere or it may be incorporated in the harvest, extraction and processing methods. The aim of this work is to evaluate lead level on Argentinean propolis determined by electrothermal atomic absorption spectrometry (ET AAS) and UV-vis spectrophotometry (UV-visS) methods, as well as the effect of harvest methods on those contents. A randomized test with three different treatments of collection was made to evaluate the effect of harvest methods. These procedures were: separating wedges (traditional), netting plastic meshes and stamping out plastic meshes. By means of the analysis of variance technique for multiple comparisons (ANOVA) it was possible to conclude that there are significant differences between scraped and mesh methods (stamped out and mosquito netting meshes). The results obtained in the present test would allow us to conclude that mesh methods are more advisable than scraped ones in order to obtain innocuous and safe propolis with minor lead contents. A statistical comparison of lead determination by both, ET AAS and UV-visS methods, demonstrated that there is not a significant difference in the results achieved with the two analytical techniques employed.

  2. Vibration-rotation band intensities in the IR spectra of polyatomic molecules

    International Nuclear Information System (INIS)

    El'kin, M.D.; Kosterina, E.K.; Berezin

    1995-01-01

    Using the curvilinear vibrational coordinates for a nuclear subsystem, expressions for the effective dipole-moment operators are derived in order to analyze the vibrational-rotational transitions in the IR spectra of polyatomic rigid molecules. The explicit expressions obtained for the intensities of hot bands allow one to estimate the influence of the vibration-rotation interaction within the framework of the adopted molecular-vibration model. The suggested method is shown to be suitable for Raman spectra analysis. 12 refs

  3. Detection of Outliers and Imputing of Missing Values for Water Quality UV-VIS Absorbance Time Series

    OpenAIRE

    Plazas-Nossa, Leonardo; Ávila Angulo, Miguel Antonio; Torres, Andrés

    2017-01-01

    Context:The UV-Vis absorbance collection using online optical captors for water quality detection may yield outliers and/or missing values. Therefore, pre-processing to correct these anomalies is required to improve the analysis of monitoring data. The aim of this study is to propose a method to detect outliers as well as to fill-in the gaps in time series. Method:Outliers are detected using Winsorising procedure and the application of the Discrete Fourier Transform (DFT) and the Inverse of F...

  4. UV-Vis optoelectronic properties of α-SnWO4: A comparative experimental and density functional theory based study

    KAUST Repository

    Ziani, Ahmed

    2015-09-03

    We report a combined experimental and theoretical study on the optoelectronic properties of α-SnWO4 for UV-Vis excitation. The experimentally measured values for thin films were systematically compared with high-accuracy density functional theory and density functional perturbation theory using the HSE06 functional. The α-SnWO4 material shows an indirect bandgap of 1.52 eV with high absorption coefficient in the visible-light range (>2 × 105 cm−1). The results show relatively high dielectric constant (>30) and weak diffusion properties (large effective masses) of excited carriers.

  5. Study on Dihydrated Praseodymium Acetylacetonate by Photoacoustic Spectra with Broad Wavelength Range

    Institute of Scientific and Technical Information of China (English)

    于锡娟; 伍荣护; 宋慧宇; 苏庆德

    2003-01-01

    The UV-Vis, NIR and MIR photoacoustic spectra of Pr(aa)3*2H2O were measured and most f-f transition peaks of Pr3+ are detected. The peak split and peak shift are studied also. The covalency parameter is calculated and it turns out that the covalent bonds between Pr(Ⅲ) ions and ligands exist. The results conclude that photoacoustic spectroscopy offers a unique and complementary method in analysis of solid rare earth complexes. Compared with conventional FT-IR transmission and absorption approaches, PAS has the advantages of fast, nondestructive analysis and high resolution.

  6. USO DA ESPECTROFOTOMETRIA UV-VIS PARA DIFERENCIAR AS COLORAÇÕES DO BIODIESEL DE PALMA E DO CORANTE MARCADOR DE ÓLEO DIESEL

    Directory of Open Access Journals (Sweden)

    Maria S. M. Quintino

    Full Text Available Currently, there are two mixtures of biodiesel/diesel fuel sold in Brazil: BX/S500 and BX /S10 (X = volume/volume biodiesel percentage; S500 and S10 = sulfur content in diesel fuels - 500 ppm and 10 ppm, respectively. In order to differentiate these mixtures, red dye is added to diesel oil as required by the National Agency for Petroleum, Natural Gas and Biofuels (ANP, regulatory agency in Brazil. Since the palm oil biodiesel has also a reddish color, mixing this product with diesel fuel leads to difficulty in visual differentiation of the mixtures BX/S500 and BX/S10. We propose the use of UV-Vis spectrophotometry, which is a low cost, simple and rapid technique. Spectra obtained for different mixtures show that qualitative distinction is possible. For quantification of red dye in the presence of palm oil biodiesel, the method is limited when dye is present in low concentrations (< 0.1 mg L-1 due to matrix effects. The method showed good repeatability of the absorbance responses, wide linear dynamic range (0.02 mg L-1 to 40.00 mg L-1 and low limits of detection and quantification (0.006 mg L-1 and 0.019 mg L-1, respectively.

  7. Structure and spectroscopic study of aqueous Fe(III)-As(V) complexes using UV-Vis, XAS and DFT-TDDFT.

    Science.gov (United States)

    Chai, Liyuan; Yang, Jinqin; Zhang, Ning; Wu, Pin-Jiun; Li, Qingzhu; Wang, Qingwei; Liu, Hui; Yi, Haibo

    2017-09-01

    Aqueous complexes between ferric (Fe(III)) and arsenate (As(V)) are indispensable for understanding the mobility of arsenic (As) in Fe(III)-As(V)-rich systems. In this study, aqueous Fe(III)-As(V) complexes, FeH 2 AsO 4 2+ and FeHAsO 4 + , were postulated based on the qualitative analysis of UV-Vis spectra in both Fe(III)-As(V)-HClO 4 and Fe(III)-As(V)-H 2 SO 4 systems. Subsequently, monodentate structures were evidenced by Fe K-edge EXAFS and modeled as [FeH 2 AsO 4 (H 2 O) 5 ] 2+ and [FeHAsO 4 (H 2 O) 5 ] + by DFT. The feature band at ∼280 nm was verified as electron excitation chiefly from Fe-As-bridged O atoms to d-orbital of Fe in [FeH 2 AsO 4 (H 2 O) 5 ] 2+ and [FeHAsO 4 (H 2 O) 5 ] + . The structural and spectral information of Fe(III)-As(V) complexes will enable future speciation analysis in Fe(III)-As(V)-rich system. Copyright © 2017. Published by Elsevier Ltd.

  8. Determination of the electronic structure and UV-Vis absorption properties of (Na2-xCux)Ta4O11 from first-principle calculations

    KAUST Repository

    Harb, Moussab

    2013-08-29

    Density functional theory (DFT) and density functional perturbation theory (DFPT) were applied to study the structural, electronic, and optical properties of a (Na2-xCux)Ta4O11 solid solution to accurately calculate the band gap and to predict the optical transitions in these materials using the screened coulomb hybrid (HSE06) exchange-correlation formalism. The calculated density of states showed excellent agreement with UV-vis diffuse reflectance spectra predicting a significant red-shift of the band gap from 4.58 eV (calculated 4.94 eV) to 2.76 eV (calculated 2.60 eV) as copper content increased from 0 to 83.3%. The band gap narrowing in these materials, compared to Na2Ta4O11, results from the incorporation of new occupied electronic states, which are strongly localized on the Cu 3d orbitals, and is located within 2.16-2.34 eV just above the valence band of Na2Ta4O11. These new occupied states, however, possess an electronic character localized on Cu, which makes hole mobility limited in the semiconductor. © 2013 American Chemical Society.

  9. Using resonance light scattering and UV/vis absorption spectroscopy to study the interaction between gliclazide and bovine serum albumin.

    Science.gov (United States)

    Zhang, Qiu-Ju; Liu, Bao-Sheng; Li, Gai-Xia; Han, Rong

    2016-08-01

    At different temperatures (298, 310 and 318 K), the interaction between gliclazide and bovine serum albumin (BSA) was investigated using fluorescence quenching spectroscopy, resonance light scattering spectroscopy and UV/vis absorption spectroscopy. The first method studied changes in the fluorescence of BSA on addition of gliclazide, and the latter two methods studied the spectral change in gliclazide while BSA was being added. The results indicated that the quenching mechanism between BSA and gliclazide was static. The binding constant (Ka ), number of binding sites (n), thermodynamic parameters, binding forces and Hill's coefficient were calculated at three temperatures. Values for the binding constant obtained using resonance light scattering and UV/vis absorption spectroscopy were much greater than those obtained from fluorescence quenching spectroscopy, indicating that methods monitoring gliclazide were more accurate and reasonable. In addition, the results suggest that other residues are involved in the reaction and the mode 'point to surface' existed in the interaction between BSA and gliclazide. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

  10. A reversible conductivity modulation of azobenzene-based ionic liquids in aqueous solutions using UV/vis light.

    Science.gov (United States)

    Li, Zhiyong; Yuan, Xiaoqing; Feng, Ying; Chen, Yongkui; Zhao, Yuling; Wang, Huiyong; Xu, Qingli; Wang, Jianji

    2018-05-09

    Photo-induced conductivity modulation of stimuli-responsive materials is of great importance from the viewpoint of fundamental research and technology. In this work, 5 new kinds of azobenzene-based photo-responsive ionic liquids were synthesized and characterized, and UV/vis light modulation of their conductivity was investigated in an aqueous solution. The factors affecting the conductivity modulation of the photo-responsive fluids, such as photo-isomerization efficiency, photo-regulation aggregation, concentration and chemical structure of the ionic liquids, were examined systematically. It was found that the conductivity of the ionic liquids in water exhibited a significant increase upon UV light irradiation and the ionic liquids with a shorter alkyl spacer in the cation showed a more remarkable photo-induced conductivity enhancement with a maximum increase of 150%. In addition, the solution conductivity was restored (or very close) to the initial value upon an alternative irradiation with visible light. Thus, the solution conductivity can be modulated using alternative irradiation with UV and visible light. Although the reversible photo-isomerization of the azobenzene group under UV/vis irradiation is the origin of the conductivity modulation, the photo-regulated aggregation of the ionic liquid in water is indispensable for the maximum degree of conductivity modulation because UV irradiation can weaken, even break the aggregated cis-isomers of the ionic liquids in an aqueous solution.

  11. Probing the Behaviors of Gold Nanorods in Metastatic Breast Cancer Cells Based on UV-vis-NIR Absorption Spectroscopy

    Science.gov (United States)

    Zhang, Weiqi; Ji, Yinglu; Meng, Jie; Wu, Xiaochun; Xu, Haiyan

    2012-01-01

    In this work, behaviors of positively-charged AuNRs in a highly metastatic tumor cell line MDA-MB-231 are examined based on UV-vis-NIR absorption spectroscopy in combination with inductively coupled plasma mass spectrometry (ICP-MS), transmission electron microscopy (TEM) and dark-field microscopic observation. It is found that characteristic surface plasmon resonance (SPR) peaks of AuNRs can be detected using spectroscopic method within living cells that have taken up AuNRs. The peak area of transverse SPR band is shown to be proportionally related to the amount of AuNRs in the cells determined with ICP-MS, which suggests a facile and real time quantification method for AuNRs in living cells. The shape of longitudinal SPR band in UV-vis-NIR spectrum reflects the aggregation state of AuNRs in the cells during the incubation period, which is proved by TEM and microscopic observations. Experimental results reveal that AuNRs are internalized by the cells rapidly; the accumulation, distribution and aggregation of AuNRs in the cells compartments are time and dose dependent. The established spectroscopic analysis method can not only monitor the behaviors of AuNRs in living cells but may also be helpful in choosing the optimum laser stimulation wavelength for anti-tumor thermotherapy. PMID:22384113

  12. Study of tryptophan assisted synthesis of gold nanoparticles by combining UV-Vis, fluorescence, and SERS spectroscopy

    International Nuclear Information System (INIS)

    Iosin, Monica; Baldeck, Patrice; Astilean, Simion

    2010-01-01

    We developed a rapid and non-toxic method for the preparation of colloidal gold nanoparticles (GNPs) by using tryptophan (Trp) as reducing/stabilizing agent. We show that the temperature has a major influence on the kinetics of gold ion reduction and the crystal growth, higher temperatures favoring the synthesis of anisotropic nanoparticles (triangles and hexagons). The as-synthesized nanostructures were characterized by UV-Vis absorption spectroscopy, transmission electron microscopy (TEM), X-ray diffraction (XRD), fluorescence, and surface-enhanced Raman scattering (SERS) spectroscopy. The UV-Vis measurements confirmed that temperature is a critical factor in the synthesis process, having a major effect on the shape of the synthesized GNPs. Moreover, fluorescence spectroscopy was able to monitor the quenching of the Trp fluorescence during the in situ synthesis of GNPs. Using Trp as molecular analyte to evaluate the SERS efficiency of as-prepared GNPs at different temperatures, we demonstrated that the Raman enhancement of the synthesized gold nanoplates is higher than that of the gold spherical nanoparticles.

  13. TiO{sub 2}/WO{sub 3} photoactive bilayers in the UV-Vis light region

    Energy Technology Data Exchange (ETDEWEB)

    Vasilaki, E. [University of Crete, Department of Chemistry, Heraklion, Crete (Greece); Technological Educational Institute of Crete, Center of Materials Technology and Photonics, School of Engineering, Heraklion, Crete (Greece); Vernardou, D. [Technological Educational Institute of Crete, Center of Materials Technology and Photonics, School of Engineering, Heraklion, Crete (Greece); Kenanakis, G.; Katsarakis, N. [Technological Educational Institute of Crete, Center of Materials Technology and Photonics, School of Engineering, Heraklion, Crete (Greece); Foundation for Research and Technology-Hellas, Institute of Electronic Structure and Laser, Vassilika Vouton, P.O. Box 1385, Heraklion, Crete (Greece); Vamvakaki, M. [Foundation for Research and Technology-Hellas, Institute of Electronic Structure and Laser, Vassilika Vouton, P.O. Box 1385, Heraklion, Crete (Greece); University of Crete, Department of Materials Science and Technology, Heraklion, Crete (Greece)

    2017-04-15

    In this work, photoactive bilayered films consisting of anatase TiO{sub 2} and monoclinic WO{sub 3} were synthesized by a sol-gel route. Titanium isopropoxide and tungsten hexachloride were used as metal precursors and deposition was achieved by spin-coating on Corning glass substrates. The samples were characterized by X-ray diffraction, photoluminescence, UV-Vis, and Raman spectroscopy, as well as field emission scanning electron microscopy. The prepared immobilized catalysts were tested for their photocatalytic performance by the decolorization of methylene blue in aqueous matrices, under UV-Vis light irradiation. The annealing process influenced the crystallinity of the bilayered films, while the concentration of the tungsten precursor solution and the position of the tungsten trioxide layer further affected their photocatalytic performance. In particular, the photocatalytic performance of the bilayered films was optimized at a concentration of 0.1 M of the WO{sub 3} precursor solution, when deposited as an overlying layer on TiO{sub 2} by two annealing steps (∝76% methylene blue decolorization in 300 min of irradiation versus ∝59% in the case of a bare TiO{sub 2} film). In general, the coupled layer catalysts exhibited superior photoactivity compared to that of bare TiO{sub 2} films with WO{sub 3} acting as an electron trap, resulting, therefore, in a more efficient electron-hole separation and inhibiting their recombination. (orig.)

  14. Investigation of Antioxidant Activity of Pomegranate Juices by Means of Electron Paramagnetic Resonance and UV-Vis Spectroscopy.

    Science.gov (United States)

    Kozik, Violetta; Jarzembek, Krystyna; Jędrzejowska, Agnieszka; Bąk, Andrzej; Polak, Justyna; Bartoszek, Mariola; Pytlakowska, Katarzyna

    2015-01-01

    Pomegranate fruit (Punica granatum L.) is a source of numerous phenolic compounds, and it contains flavonoids such as anthocyanins, anthocyanidins, cyanidins, catechins and other complexes of flavonoids, ellagitannins, and hydrolyzed tannins. Pomegranate juice shows antioxidant, antiproliferative, and anti-atherosclerotic properties. The antioxidant capacity (TEAC) of the pomegranate juices was measured using electron paramagnetic resonance (EPR) spectroscopy and 1,1-diphenyl-2-picrylhydrazyl (DPPH•) as a source of free radicals, and the total phenolic (TP) content was measured using UV-Vis spectroscopy. All the examined pomegranate juices exhibited relatively high antioxidant properties. The TEAC values determined by means of EPR spectroscopy using Trolox (TE) as a free radical scavenger were in the range of 463.12 to 1911.91 μmol TE/100 mL juice. The TP content measured by the Folin-Ciocalteu method, using gallic acid (GA) as a free radical scavenger, widely varied in the investigated pomegranate juice samples and ranged from 1673.62 to 5263.87 mg GA/1 L juice. The strongest antioxidant properties were observed with the fresh pomegranate juices obtained from the fruits originating from Israel, Lebanon, and Azerbaijan. Correlation analysis of numerical data obtained by means of EPR spectroscopy (TEAC) and UV-Vis spectroscopy (TP) gave correlation coefficient (r)=0.90 and determination coefficient (r2)=0.81 (P<0.05).

  15. Photoacoustic Optical Properties at UV, VIS, and near IR Wavelengths for Laboratory Generated and Winter Time Ambient Urban Aerosols

    Science.gov (United States)

    Gyawali, M.; Arnott, W. P.; Zaveri, R. A.; Song, C.; Moosmuller, H.; Liu, L.; Mishchenko, M. I.; Chen, L.-W.A.; Green, M. C.; Watson, J. G.; hide

    2012-01-01

    We present the laboratory and ambient photoacoustic (PA) measurement of aerosol light absorption coefficients at ultraviolet wavelength (i.e., 355 nm) and compare with measurements at 405, 532, 870, and 1047 nm. Simultaneous measurements of aerosol light scattering coefficients were achieved by the integrating reciprocal nephelometer within the PA's acoustic resonator. Absorption and scattering measurements were carried out for various laboratory generated aerosols, including salt, incense, and kerosene soot to evaluate the instrument calibration and gain insight on the spectral dependence of aerosol light absorption and scattering. Ambient measurements were obtained in Reno, Nevada, between 18 December 2009 and 18 January 2010. The measurement period included days with and without strong ground level temperature inversions, corresponding to highly polluted (freshly emitted aerosols) and relatively clean (aged aerosols) conditions. Particulate matter (PM) concentrations were measured and analyzed with other tracers of traffic emissions. The temperature inversion episodes caused very high concentration of PM (sub 2.5) and PM( sub 10) (particulate matter with aerodynamic diameters less than 2.5 micrometers and 10 micrometers, respectively) and gaseous pollutants: carbon monoxide (CO), nitric oxide (NO), and nitrogen dioxide (NO2). The diurnal change of absorption and scattering coefficients during the polluted (inversion) days increased approximately by a factor of two for all wavelengths compared to the clean days. The spectral variation in aerosol absorption coefficients indicated a significant amount of absorbing aerosol from traffic emissions and residential wood burning. The analysis of single scattering albedo (SSA), Angstrom exponent of absorption (AEA), and Angstrom exponent of scattering (AES) for clean and polluted days provides evidences that the aerosol aging and coating process is suppressed by strong temperature inversion under cloudy conditions. In general, measured UV absorption coefficients were found to be much larger for biomass burning aerosol than for typical ambient aerosols.

  16. Identification of Chemical Agents (Mimics) Residues after Destructive Adsorption Using TPD and UV-vis-IR and Raman

    National Research Council Canada - National Science Library

    Klabunde, Kenneth J

    2001-01-01

    Instrumentation was purchased that helps characterize the chemical structures and chemical reactions that occur when nanocrystalline metal oxides carry out destructive adsorption of chemical agents mimics. The residues (adducts...

  17. UV-Vis-IR spectral complex refractive indices and optical properties of brown carbon aerosol from biomass burning

    Science.gov (United States)

    Sumlin, Benjamin J.; Heinson, Yuli W.; Shetty, Nishit; Pandey, Apoorva; Pattison, Robert S.; Baker, Stephen; Hao, Wei Min; Chakrabarty, Rajan K.

    2018-02-01

    Constraining the complex refractive indices, optical properties and size of brown carbon (BrC) aerosols is a vital endeavor for improving climate models and satellite retrieval algorithms. Smoldering wildfires are the largest source of primary BrC, and fuel parameters such as moisture content, source depth, geographic origin, and fuel packing density could influence the properties of the emitted aerosol. We measured in situ spectral (375-1047 nm) optical properties of BrC aerosols emitted from smoldering combustion of Boreal and Indonesian peatlands across a range of these fuel parameters. Inverse Lorenz-Mie algorithms used these optical measurements along with simultaneously measured particle size distributions to retrieve the aerosol complex refractive indices (m = n + iκ). Our results show that the real part n is constrained between 1.5 and 1.7 with no obvious functionality in wavelength (λ), moisture content, source depth, or geographic origin. With increasing λ from 375 to 532 nm, κ decreased from 0.014 to 0.003, with corresponding increase in single scattering albedo (SSA) from 0.93 to 0.99. The spectral variability of κ follows the Kramers-Kronig dispersion relation for a damped harmonic oscillator. For λ ≥ 532 nm, both κ and SSA showed no spectral dependency. We discuss differences between this study and previous work. The imaginary part κ was sensitive to changes in FPD, and we hypothesize mechanisms that might help explain this observation.

  18. Structural Identification of 19 Purified Isomers of the OPV Acceptor Material bisPCBM by 13C NMR and UV-Vis Absorption Spectroscopy and High-Performance Liquid Chromatography.

    Science.gov (United States)

    Liu, Tong; Abrahams, Isaac; Dennis, T John S

    2018-04-26

    The molecular structures of 19 purified isomers of bis-phenyl-C 62 -butyric acid methyl ester were identified by a combination of 13 C NMR and UV-vis absorption spectroscopies and high-performance liquid chromatography (HPLC) retention time analysis. All 19 isomers are dicyclopropafullerenes (none are homofullerenes). There were seven isomers with C 1 molecular point-group symmetry, four with C s , six with C 2 , one with C 2 v , and one with C 2 h symmetry. The C 2 h , C 2 v , and all five nonequatorial C 1 isomers were unambiguously assigned to their respective HPLC fractions. For the other 12 isomers, the 13 C NMR and UV-vis spectra placed them in six groups of two same-symmetry isomers. On the basis of the widely spaced HPLC retention times of the two isomers within each of these six groups, and the empirical inverse correlation between retention time and addend spacing, each isomer was assigned to its corresponding HPLC fraction. In addition, the missing trans-1 isomer was found, purified, and characterized.

  19. New Solid-Phase IR Spectra of Solar-System Molecules: Methanol, Ethanol, and Methanethiol

    Science.gov (United States)

    Hudson, Reggie L.; Gerakines, Perry A.; Ferrante, Robert F.

    2017-10-01

    The presence and abundances of organic molecules in extraterrestrial environments, such as on TNOs, can be determined with infrared (IR) spectroscopy, but significant challenges exist. Reference IR spectra for organics under relevant conditions are vital for such work, yet for many compounds such data either are lacking or fragmentary. In this presentation we describe new laboratory results for methanol (CH3OH), the simplest alcohol, which has been reported to exist in planetary and interstellar ices. Our new results include near- and mid-IR spectra, band strengths, and optical constants at various ice temperatures. Moreover, the influence of H2O-ice is examined. In addition to CH3OH, we also have new results for the related cometary molecules CH3SH and CH3CH2OH. Although IR spectra of such molecules have been reported by many groups over the past 60 years, our work appears to be the first to cover densities, refractive indices, band strengths and optical constants of both the amorphous and crystalline phases. Our results are compared to earlier work, the influence of literature assumptions is explored, and possible revisions to the literature are described. Support from the following is acknowledged: (a) NASA-SSERVI's DREAM2 program, (b) the NASA Astrobiology Institute's Goddard Center for Astrobiology, and (c) a NASA-APRA award.

  20. Applications of UV/Vis Spectroscopy in Characterization and Catalytic Activity of Noble Metal Nanoparticles Fabricated in Responsive Polymer Microgels: A Review.

    Science.gov (United States)

    Begum, Robina; Farooqi, Zahoor H; Naseem, Khalida; Ali, Faisal; Batool, Madeeha; Xiao, Jianliang; Irfan, Ahmad

    2018-11-02

    Noble metal nanoparticles loaded smart polymer microgels have gained much attention due to fascinating combination of their properties in a single system. These hybrid systems have been extensively used in biomedicines, photonics, and catalysis. Hybrid microgels are characterized by using various techniques but UV/Vis spectroscopy is an easily available technique for characterization of noble metal nanoparticles loaded microgels. This technique is widely used for determination of size and shape of metal nanoparticles. The tuning of optical properties of noble metal nanoparticles under various stimuli can be studied using UV/Vis spectroscopic method. Time course UV/Vis spectroscopy can also be used to monitor the kinetics of swelling and deswelling of microgels and hybrid microgels. Growth of metal nanoparticles in polymeric network or growth of polymeric network around metal nanoparticle core can be studied by using UV/Vis spectroscopy. This technique can also be used for investigation of various applications of hybrid materials in catalysis, photonics, and sensing. This tutorial review describes the uses of UV/Vis spectroscopy in characterization and catalytic applications of responsive hybrid microgels with respect to recent research progress in this area.

  1. HF-EPR, Raman, UV/VIS light spectroscopic, and DFT studies of the ribonucleotide reductase R2 tyrosyl radical from Epstein-Barr virus.

    Directory of Open Access Journals (Sweden)

    Ane B Tomter

    Full Text Available Epstein-Barr virus (EBV belongs to the gamma subfamily of herpes viruses, among the most common pathogenic viruses in humans worldwide. The viral ribonucleotide reductase small subunit (RNR R2 is involved in the biosynthesis of nucleotides, the DNA precursors necessary for viral replication, and is an important drug target for EBV. RNR R2 generates a stable tyrosyl radical required for enzymatic turnover. Here, the electronic and magnetic properties of the tyrosyl radical in EBV R2 have been determined by X-band and high-field/high-frequency electron paramagnetic resonance (EPR spectroscopy recorded at cryogenic temperatures. The radical exhibits an unusually low g₁-tensor component at 2.0080, indicative of a positive charge in the vicinity of the radical. Consistent with these EPR results a relatively high C-O stretching frequency associated with the phenoxyl radical (at 1508 cm⁻¹ is observed with resonance Raman spectroscopy. In contrast to mouse R2, EBV R2 does not show a deuterium shift in the resonance Raman spectra. Thus, the presence of a water molecule as a hydrogen bond donor moiety could not be identified unequivocally. Theoretical simulations showed that a water molecule placed at a distance of 2.6 Å from the tyrosyl-oxygen does not result in a detectable deuterium shift in the calculated Raman spectra. UV/VIS light spectroscopic studies with metal chelators and tyrosyl radical scavengers are consistent with a more accessible dimetal binding/radical site and a lower affinity for Fe²⁺ in EBV R2 than in Escherichia coli R2. Comparison with previous studies of RNR R2s from mouse, bacteria, and herpes viruses, demonstrates that finely tuned electronic properties of the radical exist within the same RNR R2 Ia class.

  2. Discrimination of Brazilian propolis according to the seasoning using chemometrics and machine learning based on UV-Vis scanning data.

    Science.gov (United States)

    Tomazzoli, Maíra M; Pai Neto, Remi D; Moresco, Rodolfo; Westphal, Larissa; Zeggio, Amelia R S; Specht, Leandro; Costa, Christopher; Rocha, Miguel; Maraschin, Marcelo

    2015-12-01

    Propolis is a chemically complex biomass produced by honeybees (Apis mellifera) from plant resins added of salivary enzymes, beeswax, and pollen. The biological activities described for propolis were also identified for donor plant's resin, but a big challenge for the standardization of the chemical composition and biological effects of propolis remains on a better understanding of the influence of seasonality on the chemical constituents of that raw material. Since propolis quality depends, among other variables, on the local flora which is strongly influenced by (a)biotic factors over the seasons, to unravel the harvest season effect on the propolis chemical profile is an issue of recognized importance. For that, fast, cheap, and robust analytical techniques seem to be the best choice for large scale quality control processes in the most demanding markets, e.g., human health applications. For that, UV-Visible (UV-Vis) scanning spectrophotometry of hydroalcoholic extracts (HE) of seventy-three propolis samples, collected over the seasons in 2014 (summer, spring, autumn, and winter) and 2015 (summer and autumn) in Southern Brazil was adopted. Further machine learning and chemometrics techniques were applied to the UV-Vis dataset aiming to gain insights as to the seasonality effect on the claimed chemical heterogeneity of propolis samples determined by changes in the flora of the geographic region under study. Descriptive and classification models were built following a chemometric approach, i.e. principal component analysis (PCA) and hierarchical clustering analysis (HCA) supported by scripts written in the R language. The UV-Vis profiles associated with chemometric analysis allowed identifying a typical pattern in propolis samples collected in the summer. Importantly, the discrimination based on PCA could be improved by using the dataset of the fingerprint region of phenolic compounds ( λ= 280-400 ηm), suggesting that besides the biological activities of those

  3. Formic acid enhanced effective degradation of methyl orange dye in aqueous solutions under UV-Vis irradiation.

    Science.gov (United States)

    Wang, Jingjing; Bai, Renbi

    2016-09-15

    Developing efficient technologies to treat recalcitrant organic dye wastewater has long been of great research and practical interest. In this study, a small molecule, formic acid (FA), was applied as a process enhancer for the degradation of methyl orange (MO) dye as a model recalcitrant organic pollutant in aqueous solutions under the condition of UV-Vis light irradiation and air aeration at the ambient temperature of 25 °C. It was found that the decolouration of the dye solutions can be rapidly achieved, reducing the time, for example, from around 17.6 h without FA to mostly about less than 2 h with the presence of FA. The mineralization rate of MO dye reached as high as 81.8% in 1.5 h in the case of initial MO dye concentration at 25 mg L(-1), which is in contrast to nearly no mineralization of the MO dye for a similar system without the FA added. The study revealed that the generation of the H2O2 species in the system was enhanced and the produced OH radicals effectively contributed to the degradation of the MO dye. Process parameters such as the initial concentration of MO dye, FA dosage and solution pH were all found to have some effect on the degradation efficiency under the same condition of UV-Vis light irradiation and air aeration. The MO dye degradation performance was found to follow a first-order reaction rate to the MO dye concentration in most cases and there existed a positive correlation between the reaction rate constant and the initial FA concentration. Compared to the traditional H2O2/UV-Vis oxidation system, the use of FA as a process-enhancing agent can have the advantages of low cost, easy availability, and safe to use. The study hence demonstrates a promising approach to use a readily available small molecule of FA to enhance the degradation of recalcitrant organic pollutants, such as MO dye, especially for their pre-treatment. Copyright © 2016 Elsevier Ltd. All rights reserved.

  4. Interaction between morin and AOT reversed micelles--studies with UV-vis at 25 °C.

    Science.gov (United States)

    Bhattarai, Ajaya; Wilczura-Wachnik, H

    2014-01-30

    The precise measurements of morin absorbance in presence of surfactant/solvent/water systems at 25 °C by UV-vis technique are reported. The surfactant used in presented study was sodium bis(2-ethylhexyl) sulfosuccinate called Aerosol-OT or AOT. The solvents selected were: ethanol, ethylene glycol, and n-decanol. The concentrations of AOT were varied between 0.001 and 0.4 mol/kg. Morin concentration in quvette during UV-vis registration was not equals in all solvent because of its different solubility and absorption intensity depending on the solvent. Water concentration in the studied systems was defined by R parameter according to relation: R=[H2O]/[AOT] and was equal 0, 30 and 40 in ethanol; 0, 10, 20 and 30 in ethylene glycol and 0, 10, 20, 30, and 40 in n-decanol. In presented work a Nernstian distribution of morin between the organic and micellar phases was assumed. The intensity of morin absorbance as a function of AOT concentration was analyzed. Using Non-linear Regression Procedure (NLREG) morin binding constant (K' [mol/kg]), and morin distribution constant (K) between organic phase and AOT micellar phase have been calculated. The experimental results have shown a significant influence of solvent, surfactant and water presence on morin UV-vis spectrum. Calculated data pointed out on different transfer of morin molecules from the organic to micellar phase depending on the solvent. Moreover, results of calculations indicate on competition between morin and water molecules interacting with AOT polar heads. Morin molecules privileged location in AOT reversed micelles strongly depends on the solvent. In case of systems with ethylene glycol as solvent is possible morin molecules location in polar cores of AOT reversed micelles as results of strong interaction between AOT polar heads and morin hydroxyl groups, whereas in case of ethanol and n-decanol morin molecules are located in palisade layer. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. VizieR Online Data Catalog: IRS spectra with features of crystalline silicates (Chen+, 2016)

    Science.gov (United States)

    Chen, R.; Luo, A.; Liu, J.; Jiang, B.

    2018-04-01

    Spectra taken by the IRS (Houck et al. 2004ApJS..154...18H) on the Spitzer space telescope (Werner et al. 2004ApJS..154....1W) are now publicly available. These spectra are produced using the bksub.tbl products from SL and LL modules of final SSC pipeline, version 18.18. From the IRS data archive, we found a collection of 16986 low-resolution spectra. The spectra are merged by four slits: SL2 (5.21-7.56 μm), SL1 (7.57-14.28 μm), LL2 (14.29-20.66 μm), and LL1 (20.67-38.00 μm). As crystalline silicates have no features in the SL2 band, we choose the spectra that include all the other three bands: SL1, LL2, and LL1 so that the object has a continuous spectrum from about 7.5-38 μm. In this way, five of the seven infrared complexes of crystalline silicates are covered, i.e., the 10, 18, 23, 28, and 33 μm complexes. (5 data files).

  6. An IR investigation of solid amorphous ethanol - Spectra, properties, and phase changes

    Science.gov (United States)

    Hudson, Reggie L.

    2017-12-01

    Mid- and far-infrared spectra of condensed ethanol (CH3CH2OH) at 10-160 K are presented, with a special focus on amorphous ethanol, the form of greatest astrochemical interest, and with special attention given to changes at 155-160 K. Infrared spectra of amorphous and crystalline forms are shown. The refractive index at 670 nm of amorphous ethanol at 16 K is reported, along with three IR band strengths and a density. A comparison is made to recent work on the isoelectronic compound ethanethiol (CH3CH2SH), and several astrochemical applications are suggested for future study.

  7. Signal-to-noise ratio of FT-IR CO gas spectra

    DEFF Research Database (Denmark)

    Bak, J.; Clausen, Sønnik

    1999-01-01

    in emission and transmission spectrometry, an investigation of the SNR in CO gas spectra as a function of spectral resolution has been carried out. We present a method to (1) determine experimentally the SNR at constant throughput, (2) determine the SNR on the basis of measured noise levels and Hitran......The minimum amount of a gaseous compound which can be detected and quantified with Fourier transform infrared (FT-IR) spectrometers depends on the signal-to-noise ratio (SNR) of the measured gas spectra. In order to use low-resolution FT-IR spectrometers to measure combustion gases like CO and CO2...... simulated signals, and (3) determine the SNR of CO from high to low spectral resolutions related to the molecular linewidth and vibrational-rotational lines spacing. In addition, SNR values representing different spectral resolutions but scaled to equal measurement times were compared. It was found...

  8. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions

    Czech Academy of Sciences Publication Activity Database

    Daněček, Petr; Kapitán, Josef; Baumruk, V.; Bednárová, Lucie; Kopecký, V.; Bouř, Petr

    2007-01-01

    Roč. 126, č. 22 (2007), s. 224513-1 ISSN 0021-9606 R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702 Institutional research plan: CEZ:AV0Z40550506 Keywords : IR * Raman * ROA spectra * Anharmonic effects Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.044, year: 2007

  9. XRF and UV-Vis-NIR analyses of medieval wall paintings of al-Qarawiyyin Mosque (Morocco)

    Science.gov (United States)

    Fikri, I.; El Amraoui, M.; Haddad, M.; Ettahiri, A. S.; Bellot-Gurlet, L.; Falguères, C.; Lebon, M.; Nespoulet, R.; Ait Lyazidi, S.; Bejjit, L.

    2018-05-01

    Medieval wall painting fragments, taken at the medieval Mosque of al-Qarawiyyin in Fez, have been investigated by means of X-ray fluorescence and UV-Vis-NIR diffuse reflectance spectroscopies. The analyses permitted to determine the palette of pigments used by craftsmen of the time. Hematite or red ochre were used to obtain red brown colours, calcite for white, copper-based pigments for blue and blue-grey shades while a mixture of cinnabar, lead-based pigments and hematite was adopted to make red-orange colours. Furthermore, the analysis of mortars (external layer and plaster) on these wall painting samples revealed that they are composed mainly by calcite and sometimes by additional compounds such as quartz and gypsum.

  10. Microenvironmental pH measurement during sodium naproxenate dissolution in acidic medium by UV/vis imaging

    DEFF Research Database (Denmark)

    Ostergaard, Jesper; Jensen, Henrik; Larsen, Susan W

    2014-01-01

    Variable dissolution from sodium salts of drugs containing a carboxylic acid group after passing the acidic environment of the stomach may affect oral bioavailability. The aim of the present proof of concept study was to investigate pH effects in relation to the dissolution of sodium naproxenate...... in 0.01M hydrochloric acid. For this purpose a UV/vis imaging-based approach capable of measuring microenvironmental pH in the vicinity of the solid drug compact as well as monitoring drug dissolution was developed. Using a pH indicating dye real-time spatially resolved measurement of pH was achieved....... Sodium naproxenate, can significantly alter the local pH of the dissolution medium, is eventually neutralized and precipitates as the acidic species naproxen. The developed approach is considered useful for detailed studies of pH dependent dissolution phenomena in dissolution testing....

  11. CuS/RGO hybrid photocatalyst for full solar spectrum photoreduction from UV/Vis to near-infrared light.

    Science.gov (United States)

    Wu, Jie; Liu, Baibai; Ren, Zhenxing; Ni, Mengying; Li, Can; Gong, Yinyan; Qin, Wei; Huang, Yongli; Sun, Chang Q; Liu, Xinjuan

    2018-05-01

    To make full use of the solar energy, it remains a great challenge for semiconductor photocatalysts to harvest the full solar light spectrum from ultraviolet (UV) to visible even the near infrared (NIR) wavelength. Here we show firstly the CuS/RGO (reduced graphene oxide) hybrid photocatalyst synthesized via a microwave assisted method with full solar light (UV-Vis-NIR) active for efficient Cr(VI) reduction. The CuS/RGO displays high absorption and catalytic activity in the UV, visible and even the NIR light regions. As co-catalyst, RGO can separate and inhibit the recombination of charge carriers, consequently improving the catalytic activity. Only 1wt% RGO emersions can reduce 90% of Cr(VI) under the radiation of light over the full spectrum. Findings may provide a new strategy and substance to expand the utilization range of solar light from UV to visible even the NIR energy. Copyright © 2017. Published by Elsevier Inc.

  12. SAXS Combined with UV-vis Spectroscopy and QELS: Accurate Characterization of Silver Sols Synthesized in Polymer Matrices.

    Science.gov (United States)

    Bulavin, Leonid; Kutsevol, Nataliya; Chumachenko, Vasyl; Soloviov, Dmytro; Kuklin, Alexander; Marynin, Andrii

    2016-12-01

    The present work demonstrates a validation of small-angle X-ray scattering (SAXS) combining with ultra violet and visible (UV-vis) spectroscopy and quasi-elastic light scattering (QELS) analysis for characterization of silver sols synthesized in polymer matrices. Polymer matrix internal structure and polymer chemical nature actually controlled the sol size characteristics. It was shown that for precise analysis of nanoparticle size distribution these techniques should be used simultaneously. All applied methods were in good agreement for the characterization of size distribution of small particles (less than 60 nm) in the sols. Some deviations of the theoretical curves from the experimental ones were observed. The most probable cause is that nanoparticles were not entirely spherical in form.

  13. Evaluation of clinoptilolite for removal of ammoniacal nitrogen produced in aquaculture by Neutron activation analysis and UV-VIS spectrophotometry

    International Nuclear Information System (INIS)

    Bibiano C, L.; Iturbe G, J.L.; Lopez M, B.E.; Martinez M, V.

    1997-01-01

    In fish culture system, ammonia is excreted in the water as a metabolic by-product. In this work, sorption properties of clinoptilolite were determined and it was applied in culture of the rainbow trout Oncorhynchus mykiss for the removal of the ammoniacal nitrogen. The original clinoptilolite was treated with 1N NaCl solution from 24 to 192 h, for exchange NH 4 ions produced in fish culture. The content of Na in the clinoptilolite was determined by neutron activation analysis. The ammonium ion content in the exchange was analysed by UV-VIS spectrophotometry. Maximum uptake of sodium was reached between 24 and 48 hours at neutral pH with granules of the clinoptilolite from 14 to 24 mesh size. The adsorption capacity was from 3.28 to 6.8 mg of ammonium per gram of clinoptilolite. (Author)

  14. Mono- and bimetallic nanoparticles decorated KTaO3 photocatalysts with improved Vis and UV-Vis light activity

    Science.gov (United States)

    Krukowska, Anna; Trykowski, Grzegorz; Winiarski, Michal Jerzy; Klimczuk, Tomasz; Lisowski, Wojciech; Mikolajczyk, Alicja; Pinto, Henry P.; Zaleska-Medynska, Adriana

    2018-05-01

    Novel mono- and bimetallic nanoparticles (MNPs and BNPs) decorated surface of perovskite-type KTaO3 photocatalysts were successfully synthesized by hydrothermal reaction of KTaO3 followed by photodeposition of MNPs/BNPs. The effect of noble metal type (MNPs = Au, Ag, Pt, Pd, Rh, Ru or BNPs = Au/Pt, Ag/Pd, Rh/Ru), amount of metal precursor (0.5, 1.0, 1.5 or 2.0 wt%) as well as photoreduction method (simultaneous (both) or subsequent (seq) deposition of two metals) on the physicochemical and photocatalytic properties of MNPs- and BNPs-KTaO3 have been investigated. All as-prepared photocatalysts were subsequently characterized by UV-Vis diffuse reflectance spectroscopy (DRS), Brunauer-Emmett-Teller (BET) specific surface area and pore size distribution measurement, scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDS), powder X-ray diffraction (PXRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS) and photoluminescence (PL) emission spectroscopy. The crystal structure was performed using visualization for electronic and structural analysis (VESTA). The photocatalytic activity under Vis light irradiation was estimated in phenol degradation in aqueous phase and toluene removal in gas phase, while under UV-Vis light irradiation was measured amount of H2 generation from formic acid solution. The absorption properties of O2 and H2O molecules on KTaO3(1 0 0) surface supported by Au or Au/Pt NPs was also investigated using density-functional theory (DFT). The experimental results show that, both MNPs-KTaO3 and BNPs-KTaO3 exhibit greatly enhanced pollutant decomposition efficiency under Vis light irradiation and highly improved H2 production under UV-Vis light irradiation compared with pristine KTaO3. MNPs deposition on KTaO3 surface effects by disperse metal particle size ranging from 11 nm (Ru NPs) to 112 nm (Au NPs). Simultaneous addition of Au/Pt precursors results in formation of agglomerated

  15. UV/Vis spectroscopy of C60 embedded in water ice

    DEFF Research Database (Denmark)

    Cuylle, Steven; Linnartz, Harold; Thrower, John

    2012-01-01

    Electronic solid state spectra are recorded for C60 embedded in 40 K water ice using broad band direct absorption spectroscopy, and assigned with reference to existing matrix data. The results are interesting in view of the recent gas phase detection of fullerenes in the interstellar medium...

  16. Determination of Uranium In UO2 And U3O8 Powder Using UV-VIS Spectrophotometry

    International Nuclear Information System (INIS)

    Natalia Adventini; Diah Dwiana Lestiani; Muhayatun; Endah Damastuti

    2009-01-01

    Lab. TAR PTNBR BATAN - Bandung has been accredited by National Accreditation Committee on May 2 nd , 2006 as a test laboratory with number LP-311-ID, has to maintain its laboratory performance by participating in a proficiency test. In this activity, the determination of uranium in 2 samples of UO 2 with A1 and A2 codes and other 2 samples of U 3 O 8 with B1 and B2 codes using UV-Vis spectrophotometry was carried out. Colouring method was used by reacting thiocyanate ion with the uranyl ion in acidic solution to develop a stable yellow colour of uranyl thiocyanate complex solution and measured at wavelength of 380 nm. The result gave that concentration of uranium in A1, A2, B1 and B2 samples were 77.95; 75.29; 64.58 and 63.69% respectively. The Z-score value for A samples was - 1.99, meanwhile for B samples the Z score value of between laboratory was −1.29 with intra laboratory was -1,09. It meant that Z-score values for both samples were in good category. From this result, it showed that UV-Vis spectrophotometry is one of the several methods that can be used to determine uranium in UO 2 and U 3 O 8 powder. The Lab. TAR’s proficiency test for determination of uranium in UO 2 and U 3 O 8 gave a good result and it was hoped to support BATAN's program in the nuclear fuel field. (author)

  17. Coupling Reagent for UV/vis Absorbing Azobenzene-Based Quantitative Analysis of the Extent of Functional Group Immobilization on Silica.

    Science.gov (United States)

    Choi, Ra-Young; Lee, Chang-Hee; Jun, Chul-Ho

    2018-05-18

    A methallylsilane coupling reagent, containing both a N-hydroxysuccinimidyl(NHS)-ester group and a UV/vis absorbing azobenzene linker undergoes acid-catalyzed immobilization on silica. Analysis of the UV/vis absorption band associated with the azobenzene group in the adduct enables facile quantitative determination of the extent of loading of the NHS groups. Reaction of NHS-groups on the silica surface with amine groups of GOx and rhodamine can be employed to generate enzyme or dye-immobilized silica for quantitative analysis.

  18. Following the Formation of Active Co(III) Sites in Cobalt Substituted Aluminophosphates Catalysts by In-Situ Combined UV-VIS/XAFS/XRD Technique

    International Nuclear Information System (INIS)

    Sankar, Gopinathan; Fiddy, Steven; Harvey, Ian; Hayama, Shusaku; Bushnell-Wye, Graham; Beale, Andrew M.

    2007-01-01

    Cobalt substituted aluminophosphates, CoAlPO-34 (Chabazite structure) and DAF-8 (Phillipsite structure) were investigated by in situ combined XRD/EXAFS/UV-VIS technique. In-situ combined XRD, Co K-edge EXAFS and UV-Vis measurements carried out during the calcination process reveal that CoAlPO-34 containing 10 wt percent cobalt is stable and the cobalt ions are converted from Co(II) in the as synthesised form to Co(III); DAF-8 containing about 25 percent cobalt is not stable and does not show change in oxidation state

  19. Interpretation of the Near-IR Spectra of the Kuiper Belt Object

    Science.gov (United States)

    Eluszkiewicz, Janusz; Cady-Pereira, Karen; Brown, Michael E.; Stansberry, John A.

    2007-01-01

    Visible and near-IR observations of the Kuiper Belt Object (136472) 2005 FY(9) have indicated the presence of unusually long (1 cm or more) optical path lengths in a layer of methane ice. Using microphysical and radiative transfer modeling, we show that even at the frigid temperatures in the outer reaches of the solar system, a slab of low porosity methane ice can indeed form by pressureless sintering of micron-sized grains, and it can qualitatively reproduce the salient features of the measured spectra. A good semiquantitative match with the near-IR spectra can be obtained with a realistic slab model, provided the spectra are scaled to a visible albedo of 0.6, at the low end of the values currently estimated from Spitzer thermal measurements. Consistent with previous modeling studies, matching spectra scaled to higher albedos requires the incorporation of strong backscattering effects. The albedo may become better constrained through an iterative application of the slab model to the analysis of the thermal measurements from Spitzer and the visible/near-IR reflectance spectra. The slab interpretation offers two falsifiable predictions (1) Absence of an opposition surge, which is commonly attributed to the fluffiness of the optical surface. This prediction is best testable with a spacecraft, as Earth-based observations at true opposition will not be possible until early next century. (2) Unlikelihood of the simultaneous occurrence of very long spectroscopic path lengths in both methane and nitrogen ice on the surface of any Kuiper Belt Object, as the more volatile nitrogen would hinder densification in methane ice.

  20. Model and measurements of linear mixing in thermal IR ground leaving radiance spectra

    Science.gov (United States)

    Balick, Lee; Clodius, William; Jeffery, Christopher; Theiler, James; McCabe, Matthew; Gillespie, Alan; Mushkin, Amit; Danilina, Iryna

    2007-10-01

    Hyperspectral thermal IR remote sensing is an effective tool for the detection and identification of gas plumes and solid materials. Virtually all remotely sensed thermal IR pixels are mixtures of different materials and temperatures. As sensors improve and hyperspectral thermal IR remote sensing becomes more quantitative, the concept of homogeneous pixels becomes inadequate. The contributions of the constituents to the pixel spectral ground leaving radiance are weighted by their spectral emissivities and their temperature, or more correctly, temperature distributions, because real pixels are rarely thermally homogeneous. Planck's Law defines a relationship between temperature and radiance that is strongly wavelength dependent, even for blackbodies. Spectral ground leaving radiance (GLR) from mixed pixels is temperature and wavelength dependent and the relationship between observed radiance spectra from mixed pixels and library emissivity spectra of mixtures of 'pure' materials is indirect. A simple model of linear mixing of subpixel radiance as a function of material type, the temperature distribution of each material and the abundance of the material within a pixel is presented. The model indicates that, qualitatively and given normal environmental temperature variability, spectral features remain observable in mixtures as long as the material occupies more than roughly 10% of the pixel. Field measurements of known targets made on the ground and by an airborne sensor are presented here and serve as a reality check on the model. Target spectral GLR from mixtures as a function of temperature distribution and abundance within the pixel at day and night are presented and compare well qualitatively with model output.

  1. Effects of Space Weathering on Reflectance Spectra of Ureilites: First Studies

    Science.gov (United States)

    Goodrich, C. A.; Gillis-Davis, J.; Cloutis, E.; Applin, D.; Takir, D.; Hibbitts, C.; Christoffersen, R.; Fries, M.; Klima, R.; Decker, S.

    2018-01-01

    Ureilites are differentiated meteorites (ultramafic rocks interpreted to be mantle residues) that contain as much carbon as the most carbon-rich carbonaceous chondrites (CCs). Reflectance spectra of ureilites are similar to those of some CCs. Hence, ureilitic asteroids may accidentally be categorized as primitive because their spectra could resemble those of C-complex asteroids, which are thought to be CC-like. We began spectral studies of progressively laser-weathered ureilites with the goals of predicting UV-VIS-IR spectra of ureilitic asteroids, and identifying features that could distinguish differentiated from primitive dark asteroids. Space weathering has not previously been studied for ureilites, and, based on space weathering studies of CCs and other C-rich materials, it could significantly alter their reflectance spectra.

  2. LC-MS of Metmyoglobin at pH = 2: Separation and Characterization of Apomyoglobin and Heme by ESI-MS and UV-Vis

    Science.gov (United States)

    Stynes, Helen Cleary; Layo, Araceli; Smith, Richard W.

    2004-01-01

    The protein species of apomyoglobin (apoMb) and heme are freed and segregated from the aqueous protein solution of metmyoglobin by liquid chromatography, and are distinguished by UV-Vis absorption or electrospray ionization mass spectrometry (ESI-MS). This is an ingenious and effective approach to characterize apomyoglobin and heme, while students…

  3. UV-Vis spectroscopy of tyrosine side-groups in studies of protein structure. Part 1: basic principles and properties of tyrosine chromophore.

    Science.gov (United States)

    Antosiewicz, Jan M; Shugar, David

    2016-06-01

    Spectroscopic properties of tyrosine residues may be employed in structural studies of proteins. Here we discuss several different types of UV-Vis spectroscopy, like normal, difference and second-derivative UV absorption spectroscopy, fluorescence spectroscopy, linear and circular dichroism spectroscopy, and Raman spectroscopy, and corresponding optical properties of the tyrosine chromophore, phenol, which are used to study protein structure.

  4. The Catalytic Conversion of Thiophenes over Large H-ZSM-5 Crystals: An X-Ray, UV/Vis, and Fluorescence Microspectroscopic Study

    NARCIS (Netherlands)

    Kox, M.H.F.; Mijovilovich, A.E.; S ättler, J.J.H.B.; Stavitski, I.; Weckhuysen, B.M.

    2013-01-01

    X-ray absorption, UV/Vis, and fluorescence microspectroscopy have been used to characterize the catalytic conversion of thiophene derivatives within the micropores of an individual H-ZSM-5 zeolite crystal. Space-resolved information into the Si/ Al ratios and sulfur content was provided by X-ray

  5. Identification of Intermediates in Zeolite-Catalyzed Reactions Using In-situ UV/Vis Micro- Spectroscopy and a Complementary Set of Molecular Simulations

    NARCIS (Netherlands)

    Hemelsoet, K.L.J.; Qian, Q.|info:eu-repo/dai/nl/34138609X; De Meyer, T.; De Wispelaere, K.; De Sterck, B.; Weckhuysen, B.M.|info:eu-repo/dai/nl/285484397; Waroquier, M.; Van Speybroeck, V.

    2013-01-01

    The optical absorption properties of (poly)aromatic hydrocarbons occluded in a nanoporous environment were investigated by theoretical and experimental methods. The carbonaceous species are an essential part of a working catalyst for the methanol-toolefins (MTO) process. In situ UV/Vis microscopy

  6. Far IR spectra of Th(IV) halide complexes of some heterocyclic bases

    International Nuclear Information System (INIS)

    Srivastava, A.K.; Agarwal, R.K.; Srivastava, M.; Kapoor, V.; Srivastava, T.N.

    1981-01-01

    The synthesis and IR spectra of Th(IV) perchlorato, nitrato and thiocyanato complexes of some heterocyclic bases have been reported. Halogens are common ligands in coordination chemistry forming coordinate bonds with metals readily. Metal halogen (M-X) stretching bands show a strong absorption in the far-IR region. Very little information is available on Th-X stretching frequencies. In the present communication, adducts of Th(IV) halide with certain nitrogen heterocyclic bases such as pyridine, α-picoline, 2-amino pyridine, 2:4-lutidine, 2:6-lutidine, quinoline, 2,2'-bipyridine and 1,10-phenanthroline were synthesised and characterised. Experimental details are given. Results are presented and discussed. (author)

  7. Rapid ultrasound-assisted magnetic microextraction of gallic acid from urine, plasma and water samples by HKUST-1-MOF-Fe3O4-GA-MIP-NPs: UV-vis detection and optimization study.

    Science.gov (United States)

    Asfaram, Arash; Ghaedi, Mehrorang; Dashtian, Kheibar

    2017-01-01

    Magnetite (Fe 3 O 4 nanoparticles (NPs)) HKUST-1 metal organic framework (MOF) composite as a support was used for surface imprinting of gallic acid imprinted polymer (HKUST-1-MOF-Fe 3 O 4 -GA-MIP) using vinyltrimethoxysilane (VTMOS) as the cross-linker. Subsequently, HKUST-1-MOF-Fe 3 O 4 -NPs-GA-MIP characterized by FT-IR, XRD and FE-SEM analysis and applied for fast and selective and sensitive ultrasound assisted dispersive magnetic solid phase microextraction of gallic acid (GA) by UV-Vis (UA-DMSPME-UV-Vis) detection method. Plackett-Burman design (PBD) and central composite design (CCD) according to desirability function (DF) indicate the significant variables among the extraction factors vortex (mixing) time (min), sonication time (min), temperature (°C), eluent volume (L), pH and HKUST-1-MOF-Fe 3 O 4 -NPs-GA-MIP mass (mg) and their contribution on the response. Optimum conditions and values correspond to pH, HKUST-1-MOF-Fe 3 O 4 -NPs-GA-MIP mass, sonication time and the eluent volume were set as follow 3.0, 1.6mg, 4.0min and 180μL, respectively. The average recovery (ER%) of GA was 98.13% with desirability of 0.997, while the present method has best operational performance like wide linear range 8-6000ngmL -1 with a Limit of detection (LOD) of 1.377ngmL -1 , limit of quantification (LOQ) 4.591ngmL -1 and precision (<3.50% RSD). The recovery of GA in urine, human plasma and water samples within the range of 92.3-100.6% that strongly support high applicability of present method for real samples analysis, which candidate this method as promise for further application. Copyright © 2016. Published by Elsevier B.V.

  8. ESTIMACIÓN DEL EXPONENTE DE HURST Y DIMENSIÓN FRACTAL PARA EL ANÁLISIS DE SERIES DE TIEMPO DE ABSORBANCIA UV-VIS

    Directory of Open Access Journals (Sweden)

    Leonardo Plazas Nossa

    2014-01-01

    Full Text Available El objetivo de este trabajo es estimar el exponente o parámetro de Hurst y la dimensión fractal para el análisis de series de tiempo de espectrometría UV-Vis, utilizando el análisis de componentes principales PCA (Principal Component Analysis. El análisis se realiza para comprender si las series de tiempo de absorbancia UV-Vis son persistentes, anti-persistentes, determinísticas o si son ruido blanco. Se utilizaron tres diferentes series de tiempo de absorbancia UV-Vis para tres diferentes sitios de estudio: (i Planta de tratamiento de aguas residuales Salitre (PTAR en Bogotá; (ii Estación elevadora de Gibraltar en Bogotá (EEG; y (iii Planta de tratamiento de aguas residuales San Fernando (PTAR en Itagüí (sur de Medellín. Cada una de las series de tiempo tiene igual número de muestras (5705. Se redujo la dimensionalidad de los espectros de absorbancia, dada su alta correlación, con PCA y se utilizó para cada sitio de estudio la primera componente principal. Esta componente principal explicó entre el 82% al 94% de la variabilidad para los tres sitios de estudio. Se determinaron los exponentes de Hurst: (i 0.8 para PTAR Salitre; (ii 0.85 para EEG; y (iii 0.89 para PTAR San Fernando. A partir de los valores de los exponentes de Hurst se determinan las dimensiones fractales para las tres series de tiempo de absorbancia UV-Vis en los tres sitios de estudio y se obtiene en promedio una dimensión fractal de 1153. Las tres series de tiempo de absorbancia UV-Vis son persistentes y con alta auto-similitud, dado que el exponente de Hurst es mayor a 0.5.

  9. IR spectra and properties of solid acetone, an interstellar and cometary molecule

    Science.gov (United States)

    Hudson, Reggie L.; Gerakines, Perry A.; Ferrante, Robert F.

    2018-03-01

    Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of 13C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73% error in previous work is identified and corrected.

  10. UV/VIS spektrofotometrie a možnosti jejího využití v rámci vzdělávání učitelů chemie

    OpenAIRE

    Hejsková, Veronika

    2016-01-01

    This master's thesis discusses the use of UV/VIS spectrophotometry in chemistry teacher education. Optical methods principles are described in theoretical part of the thesis, and. the main part is dedicated to UV-VIS spectrophotometry. Tasks for quantifying and qualifying substances determination are described in experimental part. Educational tasks are described in a way so that chemistry teachers could use for instructions.

  11. UV-vis light transmittance through tinted contact lenses and the effect of color on values.

    Science.gov (United States)

    Osuagwu, Uchechukwu L; Ogbuehi, Kelechi C

    2014-06-01

    To assess the transmittance, in the 200-700nm electromagnetic radiation spectrum, by popularly used tinted soft contact lenses (CLs). The spectra transmittances of ultraviolet (UV)-blocking (I Day Acuvue Define, Freshlook ONE DAY) and non-UV-blocking (Durasoft 3, Tutti, and NeoCosmo) tinted soft CLs were tested. The transmittance of each lens, including nine different colors of Freshlook CL was recorded on spectrophotometer, and the data used to also calculate a UV protection factor (PF) for each lens brand tested, with a higher value indicating a higher level of protection. The UV-blocking CLs significantly reduced UVC, UVB & UVA transmission and thereby meet the American National Standards Institution standard for class 2 UV blockers: a maximum of 30% transmittance of UVA and 5% transmittance of UVB wavelengths. In contrast, the Durasoft 3, Tutti, and NeoCosmo CLs demonstrated negligible UV-blockage. The Acuvue Define CL offered the greatest protection from UVC (PF=69) and UVB (PF=55), but with only 35% luminous transmittance, while the Freshlook CL (especially gemstone green) offered the best protection from UVA (PF=24) and showed about 55% translucency. Overall, the UV-blocking CLs performed equally well across the UV spectrum. Different colors of Freshlook CL transmitted statistically and clinically significantly different amounts of visible light but similar amounts of UVR. Freshlook and Acuvue Define CLs which are designated as UV-blockers significantly reduced UVR transmission to safe levels whereas Tutti, NeoCosmo and Durasoft 3 did not. Transmission within the Freshlook CL family was more dependent on color in the visible light spectrum, but not in the UV-spectrum, where the gemstone green performing best among the tested colors. Copyright © 2013 British Contact Lens Association. Published by Elsevier Ltd. All rights reserved.

  12. IR spectra and structure of uranyl pivaloyltrifluoroacetylacetonate isolated in argon matrix

    International Nuclear Information System (INIS)

    Belyaeva, A.A.; Dushin, R.B.; Sidorenko, G.V.; Suglobov, D.N.

    1985-01-01

    When studying IR absorption spectra of a number of isotopomers of uranyl pivaloyl trifluoroacetonate (UPTFA), isolated in the matrix of argon and dissolved in benzene, and comparing them with the spectra of uranyl hexafluoroacetylacetonate (UHFA) vapours, it has been ascertained, that UPTFA vapours consist of monomers and dimers, and UPTFA solution in benzene - of dimers.It is shown, that the dimers have T-shaped structure, at that, the bond inside the dimer is realized by yl-atom of oxygen of an uranyl ion, included in the equatorial coordination sphere of another uranyl ion. Proofs of the dimer T-like structure distortion in gaseous or matrix-isolated state, as a result of which the difference of the angles between uranyl axes from 90 deg is observed, are given. In the framework of approximated model of isolated uranyl-ion the force constants for all the compounds investigated are calaculted

  13. FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

    Science.gov (United States)

    Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

    2013-08-01

    Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by 1H and 13C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

  14. Synthesis and Study of Optical Properties of Graphene/TiO2 Composites Using UV-VIS Spectroscopy

    Science.gov (United States)

    Rathod, P. B.; Waghuley, S. A.

    2016-09-01

    Graphene and TiO2 were synthesized using electrochemical exfoliation and co-precipitation methods, respectively. An ex situ approach was adopted for the graphene/TiO2 composites. The conformation of graphene in the TiO2 samples was examined through X-ray diffraction. Optical properties of the as-synthesised composites such as optical absorption, extinction coefficient, refractive index, real dielectric constant, imaginary dielectric constant, dissipation factor, and optical conductivity were measured using UV-Vis spectroscopy. The varying concentration of graphene in TiO2 affects the optical properties which appear different for 10 wt.% as compared to 5 wt.% graphene/ TiO2 composite. The composites exhibit an absorption peak at 300 nm with a decrease in band gap for 10 wt.% as compared to 5 wt.% graphene/TiO2 composite. The maximum optical conductivity for the graphene/TiO2 composite of 10 wt.% was found to be 1.86·10-2 Ω-1·m-1 at 300 nm.

  15. Evaluation of electrochemical, UV/VIS and Raman spectroelectrochemical detection of Naratriptan with screen-printed electrodes.

    Science.gov (United States)

    Hernández, Carla Navarro; Martín-Yerga, Daniel; González-García, María Begoña; Hernández-Santos, David; Fanjul-Bolado, Pablo

    2018-02-01

    Naratriptan, active pharmaceutical ingredient with antimigraine activity was electrochemically detected in untreated screen-printed carbon electrodes (SPCEs). Cyclic voltammetry and differential pulse voltammetry were used to carry out quantitative analysis of this molecule (in a Britton-Robinson buffer solution at pH 3.0) through its irreversible oxidation (diffusion controlled) at a potential of +0.75V (vs. Ag pseudoreference electrode). Naratriptan oxidation product is an indole based dimer with a yellowish colour (maximum absorption at 320nm) so UV-VIS spectroelectrochemistry technique was used for the very first time as an in situ characterization and quantification technique for this molecule. A reflection configuration approach allowed its measurement over the untreated carbon based electrode. Finally, time resolved Raman Spectroelectrochemistry is used as a powerful technique to carry out qualitative and quantitative analysis of Naratriptan. Electrochemically treated silver screen-printed electrodes are shown as easy to use and cost-effective SERS substrates for the analysis of Naratriptan. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. p Ka determinations of xanthene derivates in aqueous solutions by multivariate analysis applied to UV-Vis spectrophotometric data

    Science.gov (United States)

    Batistela, Vagner Roberto; Pellosi, Diogo Silva; de Souza, Franciane Dutra; da Costa, Willian Ferreira; de Oliveira Santin, Silvana Maria; de Souza, Vagner Roberto; Caetano, Wilker; de Oliveira, Hueder Paulo Moisés; Scarminio, Ieda Spacino; Hioka, Noboru

    2011-09-01

    Xanthenes form to an important class of dyes which are widely used. Most of them present three acid-base groups: two phenolic sites and one carboxylic site. Therefore, the p Ka determination and the attribution of each group to the corresponding p Ka value is a very important feature. Attempts to obtain reliable p Ka through the potentiometry titration and the electronic absorption spectrophotometry using the first and second orders derivative failed. Due to the close p Ka values allied to strong UV-Vis spectral overlap, multivariate analysis, a powerful chemometric method, is applied in this work. The determination was performed for eosin Y, erythrosin B, and bengal rose B, and also for other synthesized derivatives such as 2-(3,6-dihydroxy-9-acridinyl) benzoic acid, 2,4,5,7-tetranitrofluorescein, eosin methyl ester, and erythrosin methyl ester in water. These last two compounds (esters) permitted to attribute the p Ka of the phenolic group, which is not easily recognizable for some investigated dyes. Besides the p Ka determination, the chemometry allowed for estimating the electronic spectrum of some prevalent protolytic species and the substituents effects evaluation.

  17. Simple and Selective HPLC-UV/Vis Bioanalytical Method to Determine Aluminum Phthalocyanine Chloride in Skin Permeation Studies

    Directory of Open Access Journals (Sweden)

    Thaiene Avila Reis

    2018-01-01

    Full Text Available Considering the feasibility of the aluminum phthalocyanine chloride (AlPcCl application in the topical photodynamic therapy of cutaneous tumors and the lack of HPLC methods capable of supporting skin permeation experiments using this compound, the aim of this study was to obtain a simple and selective chromatographic method for AlPcCl determination in skin matrices. A HPLC-UV/Vis method was developed using a normal-phase column operating at 30°C, an isocratic mobile phase of methanol : phosphoric acid (0.01 M at 1.5 mL/min, and detection at 670 nm. The method exhibited (i selectivity against various contaminants found in the different skin layers, (ii high drug extraction capacity from the hair follicle (>70% and remaining skin (>80%, and (iii low limits of detection and of quantification (0.03 and 0.09 μg/mL, resp.. The method was also linear in the range from 0.1 to 5.0 µg/mL (r = 0.9994 and demonstrated robustness with regard to experimental chromatographic parameters according to a factorial design. Lastly, the developed method was successfully tested in in vitro skin permeation studies of AlPcCl, proving its effectiveness in the development of pharmaceutical delivery systems containing this drug for topical photodynamic therapy of skin cancers.

  18. Chlorine Dioxide-Iodide-Methyl Acetoacetate Oscillation Reaction Investigated by UV-Vis and Online FTIR Spectrophotometric Method

    Directory of Open Access Journals (Sweden)

    Laishun Shi

    2012-01-01

    Full Text Available In order to study the chemical oscillatory behavior and mechanism of a new chlorine dioxide-iodide ion-methyl acetoacetate reaction system, a series of experiments were done by using UV-Vis and online FTIR spectrophotometric method. The initial concentrations of methyl acetoacetate, chlorine dioxide, potassium iodide, and sulfuric acid and the pH value have great influence on the oscillation observed at wavelength of 289 nm. There is a preoscillatory or induction period, and the amplitude and the number of oscillations are associated with the initial concentration of reactants. The equations for the triiodide ion reaction rate changing with reaction time and the initial concentrations in the oscillation stage were obtained. Oscillation reaction can be accelerated by increasing temperature. The apparent activation energies in terms of the induction period and the oscillation period were 26.02 KJ/mol and 17.65 KJ/mol, respectively. The intermediates were detected by the online FTIR analysis. Based upon the experimental data in this work and in the literature, a plausible reaction mechanism was proposed for the oscillation reaction.

  19. The electrochemical oxidation of sulfite on gold: UV-Vis reflectance spectroscopy at a rotating disk electrode

    International Nuclear Information System (INIS)

    Tolmachev, Yuriy V.; Scherson, Daniel A.

    2004-01-01

    Certain aspects of the electrochemical oxidation of sulfite in buffered, mildly acidic aqueous solutions (pH 5.23) have been examined using in situ near normal incidence UV-Vis reflectance spectroscopy (NNI-UVRS) at a Au rotating disk electrode (RDE). The dependence of the limiting current, i lim , on the rotation rate of the RDE was found to display classical Levich behavior up to potentials well within the range in which Au forms a surface oxide in the neat (sulfite-free) supporting electrolyte. However, simultaneous in situ NNI-UVRS measurements performed at λ=500 nm during sulfite oxidation failed to show any evidence for the presence of oxide on the Au surface within that entire potential range. Polarization of the Au RDE at more positive potentials led to a sudden drop in i lim , ca. an order of magnitude, which correlated with an abrupt decrease in the intensity of the reflected light, consistent with formation of (one or more forms of) Au oxide on the surface. On the basis of these and other observations a model has been proposed in which sulfite reacts chemically with adsorbed oxygen on the surface (oxygen atom transfer) in the region that precedes partial inhibition. As the potential is increased, adsorbed oxygen undergoes Au-O place exchange forming two-dimensional nuclei on the surface, which undergo rapid (autocatalytic) growth, covering an area large enough to block significantly sulfite oxidation

  20. Theoretical Calculation of the Uv-Vis Spectral Band Locations of Pahs with Unknown Syntheses Procedures and Prospective Carcinogenic Activity

    Science.gov (United States)

    Ona-Ruales, Jorge Oswaldo; Ruiz-Morales, Yosadara

    2017-06-01

    Annellation Theory and ZINDO/S semiempirical calculations have been used for the calculation of the locations of maximum absorbance (LMA) of the Ultraviolet-Visible (UV-Vis) of 31 C_{34}H_{16} PAHs (molecular mass 424 Da) with unknown protocols of synthesis. The presence of benzo[a]pyrene bay-like regions and dibenzo[a,l]pyrene fjord-like regions in several of the structures that could be linked to an enhancement of the biological behavior and carcinogenic activity stresses the importance of C_{34}H_{16} PAHs in fields like molecular biology and cancer research. In addition, the occurrence of large PAHs in oil asphaltenes exemplifies the importance of these calculations for the characterization of complex systems. The C_{34}H_{16} PAH group is the largest molecular mass group of organic compounds analyzed so far following the Annellation Theory and ZINDO/S methodology. Future analysis using the same approach will provide evidence regarding the LMA of other high molecular mass PAHs.

  1. Regioselective aromatic substitution reactions of cyclometalated Ir(III) complexes: synthesis and photochemical properties of substituted Ir(III) complexes that exhibit blue, green, and red color luminescence emission.

    Science.gov (United States)

    Aoki, Shin; Matsuo, Yasuki; Ogura, Shiori; Ohwada, Hiroki; Hisamatsu, Yosuke; Moromizato, Shinsuke; Shiro, Motoo; Kitamura, Masanori

    2011-02-07

    In this manuscript, the regioselective halogenation, nitration, formylation, and acylation of Ir(tpy)(3) and Ir(ppy)(3) (tpy = 2-(4'-tolyl)pyridine and ppy = 2-phenylpyridine) and the subsequent conversions are described. During attempted bromination of the three methyl groups in fac-Ir(tpy)(3) using N-bromosuccinimide (NBS) and benzoyl peroxide (BPO), three protons at the 5'-position (p-position with respect to the C-Ir bond) of phenyl rings in tpy units were substituted by Br, as confirmed by (1)H NMR spectra, mass spectra, and X-ray crystal structure analysis. It is suggested that such substitution reactions of Ir complexes proceed via an ionic mechanism rather than a radical mechanism. UV-vis and luminescence spectra of the substituted Ir(III) complexes are reported. The introduction of electron-withdrawing groups such as CN and CHO groups at the 5'-position of tpy induces a blue shift of luminescence emission to about 480 nm, and the introduction of electron-donating groups such as an amino group results in a red shift to about 600 nm. A reversible change of emission for the 5'-amino derivative of Ir(tpy)(3), Ir(atpy)(3), between red and green occurs upon protonation and deprotonation.

  2. Comparison of carrier transport mechanism under UV/Vis illumination in an AZO photodetector and an AZO/p-Si heterojunction photodiode produced by spray pyrolysis

    Energy Technology Data Exchange (ETDEWEB)

    Shasti, M.; Mortezaali, A., E-mail: mortezaali@alzahra.ac.ir; Dariani, R. S. [Department of Physics, Alzahra University, Tehran 1993893973 (Iran, Islamic Republic of)

    2015-01-14

    In this study, Aluminum doped Zinc Oxide (AZO) layer is deposited on p-type silicon (p-Si) by spray pyrolysis method to fabricate ultraviolet-visible (UV/Vis) photodetector as Al doping process can have positive effect on the photodetector performance. Morphology, crystalline structure, and Al concentration of AZO layer are investigated by SEM, XRD, and EDX. The goal of this study is to analyze the mechanism of carrier transport by means of current-voltage characteristics under UV/Vis illumination in two cases: (a) electrodes connected to the surface of AZO layer and (b) electrodes connected to cross section of heterojunction (AZO/p-Si). Measurements indicate that the AZO/p-Si photodiode exhibits a higher photocurrent and lower photoresponse time under visible illumination with respect to AZO photodetector; while under UV illumination, the above result is inversed. Besides, the internal junction field of AZO/p-Si heterojunction plays an important role on this mechanism.

  3. A new on-axis micro-spectrophotometer for combining Raman, fluorescence and UV/Vis absorption spectroscopy with macromolecular crystallography at the Swiss Light Source.

    Science.gov (United States)

    Pompidor, Guillaume; Dworkowski, Florian S N; Thominet, Vincent; Schulze-Briese, Clemens; Fuchs, Martin R

    2013-09-01

    The combination of X-ray diffraction experiments with optical methods such as Raman, UV/Vis absorption and fluorescence spectroscopy greatly enhances and complements the specificity of the obtained information. The upgraded version of the in situ on-axis micro-spectrophotometer, MS2, at the macromolecular crystallography beamline X10SA of the Swiss Light Source is presented. The instrument newly supports Raman and resonance Raman spectroscopy, in addition to the previously available UV/Vis absorption and fluorescence modes. With the recent upgrades of the spectral bandwidth, instrument stability, detection efficiency and control software, the application range of the instrument and its ease of operation were greatly improved. Its on-axis geometry with collinear X-ray and optical axes to ensure optimal control of the overlap of sample volumes probed by each technique is still unique amongst comparable facilities worldwide and the instrument has now been in general user operation for over two years.

  4. Shedding Light on the Oxygen Reduction Reaction Mechanism in Ether-Based Electrolyte Solutions: A Study Using Operando UV-Vis Spectroscopy.

    Science.gov (United States)

    Hirshberg, Daniel; Sharon, Daniel; Afri, Michal; Lavi, Ronit; Frimer, Aryeh A; Metoki, Noa; Eliaz, Noam; Kwak, Won-Jin; Sun, Yang-Kook; Aurbach, Doron

    2018-04-04

    Using UV-vis spectroscopy in conjunction with various electrochemical techniques, we have developed a new effective operando methodology for investigating the oxygen reduction reactions (ORRs) and their mechanisms in nonaqueous solutions. We can follow the in situ formation and presence of superoxide moieties during ORR as a function of solvent, cations, anions, and additives in the solution. Thus, using operando UV-vis spectroscopy, we found evidence for the formation of superoxide radical anions during oxygen reduction in LiTFSI/diglyme electrolyte solutions. Nitro blue tetrazolium (NBT) was used to indicate the presence of superoxide moieties based on its unique spectral response. Indeed, the spectral response of NBT containing solutions undergoing ORR could provide a direct indication for the level of association of the Li cations with the electrolyte anions.

  5. Organic conjugated small molecule materials based optical probe for rapid, colorimetric and UV-vis spectral detection of phosphorylated protein in placental tissue.

    Science.gov (United States)

    Wang, Yanfang; Yang, Na; Liu, Yi

    2018-04-05

    A novel organic small molecule with D-Pi-A structure was prepared, which was found to be a promising colorimetric and ratiometric UV-vis spetral probe for detection of phosphorylated proteins with the help of tetravalent zirconium ion. Such optical probe based on chromophore WYF-1 shows a rapid response (within 10s) and high selectivity and sensitivity for phosphorylated proteins, giving distinct colorimetric and ratiometric UV-vis changes at 720 and 560nm. The detection limit for phosphorylated proteins was estimated to be 100nM. In addition, detection of phosphorylated proteins in placental tissue samples with this probe was successfully applied, which indicates that this probe holds great potential for phosphorylated proteins detection. Copyright © 2018 Elsevier B.V. All rights reserved.

  6. An Enhanced UV-Vis-NIR an d Flexible Photodetector Based on Electrospun ZnO Nanowire Array/PbS Quantum Dots Film Heterostructure.

    Science.gov (United States)

    Zheng, Zhi; Gan, Lin; Zhang, Jianbing; Zhuge, Fuwei; Zhai, Tianyou

    2017-03-01

    ZnO nanostructure-based photodetectors have a wide applications in many aspects, however, the response range of which are mainly restricted in the UV region dictated by its bandgap. Herein, UV-vis-NIR sensitive ZnO photodetectors consisting of ZnO nanowires (NW) array/PbS quantum dots (QDs) heterostructures are fabricated through modified electrospining method and an exchanging process. Besides wider response region compared to pure ZnO NWs based photodetectors, the heterostructures based photodetectors have faster response and recovery speed in UV range. Moreover, such photodetectors demonstrate good flexibility as well, which maintain almost constant performances under extreme (up to 180°) and repeat (up to 200 cycles) bending conditions in UV-vis-NIR range. Finally, this strategy is further verified on other kinds of 1D nanowires and 0D QDs, and similar enhancement on the performance of corresponding photodetecetors can be acquired, evidencing the universality of this strategy.

  7. Comparison of carrier transport mechanism under UV/Vis illumination in an AZO photodetector and an AZO/p-Si heterojunction photodiode produced by spray pyrolysis

    International Nuclear Information System (INIS)

    Shasti, M.; Mortezaali, A.; Dariani, R. S.

    2015-01-01

    In this study, Aluminum doped Zinc Oxide (AZO) layer is deposited on p-type silicon (p-Si) by spray pyrolysis method to fabricate ultraviolet-visible (UV/Vis) photodetector as Al doping process can have positive effect on the photodetector performance. Morphology, crystalline structure, and Al concentration of AZO layer are investigated by SEM, XRD, and EDX. The goal of this study is to analyze the mechanism of carrier transport by means of current-voltage characteristics under UV/Vis illumination in two cases: (a) electrodes connected to the surface of AZO layer and (b) electrodes connected to cross section of heterojunction (AZO/p-Si). Measurements indicate that the AZO/p-Si photodiode exhibits a higher photocurrent and lower photoresponse time under visible illumination with respect to AZO photodetector; while under UV illumination, the above result is inversed. Besides, the internal junction field of AZO/p-Si heterojunction plays an important role on this mechanism

  8. A new on-axis micro-spectrophotometer for combining Raman, fluorescence and UV/Vis absorption spectroscopy with macromolecular crystallography at the Swiss Light Source

    Science.gov (United States)

    Pompidor, Guillaume; Dworkowski, Florian S. N.; Thominet, Vincent; Schulze-Briese, Clemens; Fuchs, Martin R.

    2013-01-01

    The combination of X-ray diffraction experiments with optical methods such as Raman, UV/Vis absorption and fluorescence spectroscopy greatly enhances and complements the specificity of the obtained information. The upgraded version of the in situ on-axis micro-spectrophotometer, MS2, at the macromolecular crystallography beamline X10SA of the Swiss Light Source is presented. The instrument newly supports Raman and resonance Raman spectroscopy, in addition to the previously available UV/Vis absorption and fluorescence modes. With the recent upgrades of the spectral bandwidth, instrument stability, detection efficiency and control software, the application range of the instrument and its ease of operation were greatly improved. Its on-axis geometry with collinear X-ray and optical axes to ensure optimal control of the overlap of sample volumes probed by each technique is still unique amongst comparable facilities worldwide and the instrument has now been in general user operation for over two years. PMID:23955041

  9. Maceration of Extra Virgin Olive Oil with Common Aromatic Plants Using Ultrasound-Assisted Extraction: An UV-Vis Spectroscopic Investigation

    Directory of Open Access Journals (Sweden)

    Ozren Jović

    2018-01-01

    Full Text Available Rosemary (Rosmarinus officinalis, garden sage (Salvia officinalis, summer savory (Satureja hortensis, laurel (Laurus nobilis, and other aromatic plants were put in olive oil and exposed to ultrasounds for different duration. Filtrated oils were dissolved in cyclohexane, and UV-Vis measurements were carried out. Absorbance values corresponding to chlorophylls, carotenoids, flavonoids (370 nm, and polyphenols (around 300 nm were measured. In addition, for some samples, total phenols were determined using Folin-Denis reagent and compared with the similar maceration procedure in water solvent (instead of olive oil. Maceration without ultrasound in olive oil for each plant was also compared with ultrasound-assisted extraction. The results show that significant amount of aromatic content can be extracted in olive oil by applying ultrasounds for only few minutes, especially for Salvia officinalis powder. The use of UV-Vis measurements is simple but enough to examine the extent of phenol content extraction through such maceration procedure.

  10. Effect of flavin compounds on uranium(VI) reduction- kinetic study using electrochemical methods with UV-vis spectroscopy

    International Nuclear Information System (INIS)

    Yamasaki, Shinya; Tanaka, Kazuya; Kozai, Naofumi; Ohnuki, Toshihiko

    2017-01-01

    The reduction of uranium hexavalent (U(VI)) to tetravalent (U(IV)) is an important reaction because of the change in its mobility in the natural environment. Although the flavin mononucleotide (FMN) has acted as an electron shuttle for the U(VI) reduction in vivo system, which is called an electron mediator, only the rate constant for the electron transfer from FMN to U(VI) has been determined. This study examined the rate constant for the U(VI) reduction process by three flavin analogues (riboflavin, flavin mononucleotide, flavin adenine dinucleotide) to elucidate their substituent group effect on the U(VI) reduction rate by electrochemical methods. The formation of the U(IV) was monitored by UV-vis spectrometry at 660 nm during the constant potential electrolysis of the U(VI) solution in the presence of the mediator. The cyclic voltammograms indicated that the three flavin analogues behaved as electron mediator to reduce U(VI). The logarithmic rate constant for the U(VI) reduction was related to the standard redox potential of the mediators. This linear relationship indicated that the redox-active group of the mediator and the substituent group of the mediator dominate capability of the U(VI) reduction and its rate, respectively. The apparent reduction potential of U(VI) increased about 0.2 V in the presence of the mediators, which strongly suggests that the biological electron mediator makes the U(VI) reduction possible even under more oxidative conditions. - Highlights: • The rate constant for the U(VI) reduction by flavin analogues was determined. • The flavins showed a mediator effect on the U(VI) reduction. • The logarithmic rate constants for the U(VI) reduction was proportional to redox potential of the mediator. • The presence of the mediator increased about 0.2 V apparent redox potential of U(VI) to U(IV).

  11. Robust Ultraviolet-Visible (UV-Vis) Partial Least-Squares (PLS) Models for Tannin Quantification in Red Wine.

    Science.gov (United States)

    Aleixandre-Tudo, José Luis; Nieuwoudt, Helené; Aleixandre, José Luis; Du Toit, Wessel J

    2015-02-04

    The validation of ultraviolet-visible (UV-vis) spectroscopy combined with partial least-squares (PLS) regression to quantify red wine tannins is reported. The methylcellulose precipitable (MCP) tannin assay and the bovine serum albumin (BSA) tannin assay were used as reference methods. To take the high variability of wine tannins into account when the calibration models were built, a diverse data set was collected from samples of South African red wines that consisted of 18 different cultivars, from regions spanning the wine grape-growing areas of South Africa with their various sites, climates, and soils, ranging in vintage from 2000 to 2012. A total of 240 wine samples were analyzed, and these were divided into a calibration set (n = 120) and a validation set (n = 120) to evaluate the predictive ability of the models. To test the robustness of the PLS calibration models, the predictive ability of the classifying variables cultivar, vintage year, and experimental versus commercial wines was also tested. In general, the statistics obtained when BSA was used as a reference method were slightly better than those obtained with MCP. Despite this, the MCP tannin assay should also be considered as a valid reference method for developing PLS calibrations. The best calibration statistics for the prediction of new samples were coefficient of correlation (R 2 val) = 0.89, root mean standard error of prediction (RMSEP) = 0.16, and residual predictive deviation (RPD) = 3.49 for MCP and R 2 val = 0.93, RMSEP = 0.08, and RPD = 4.07 for BSA, when only the UV region (260-310 nm) was selected, which also led to a faster analysis time. In addition, a difference in the results obtained when the predictive ability of the classifying variables vintage, cultivar, or commercial versus experimental wines was studied suggests that tannin composition is highly affected by many factors. This study also discusses the correlations in tannin values between the methylcellulose and protein

  12. Compact, integrable, and long life time Raman multiline UV-Vis source based on hypocycloid core Kagome HC-PCF

    Science.gov (United States)

    Chafer, M.; Lekiefs, Q.; Gorse, A.; Beaudou, B.; Debord, B.; Gérôme, F.; Benabid, F.

    2017-02-01

    Raman-gas filled HC-PCF has proved to be an outstanding Raman-convertor, as illustrated by the generation of more than 5 octaves wide Raman comb using a hydrogen-filled Kagome HC-PCF pumped with high power picosecond-laser, or the generation of multiline Raman-source in the UV-Vis using a very compact system pumped with micro-chip laser. Whilst these demonstrations are promising, a principal challenge for the industrialization of such a Raman source is its lifetime as the H2 diffusion through silica is high enough to leak out from the fiber within only a few months. Here, we report on a HC-PCF based Raman multiline source with a very long life-span. The system consists of hydrogen filled ultra-low loss HC-PCF contained in highly sealed box, coined CombBox, and pumped with a 532 nm micro-chip laser. This combination is a turnkey multiline Raman-source with a "shoe box" size. The CombBox is a robust and compact component that can be integrated and pumped with any common pulsed laser. When pumped with a 32 mW average power and 1 ns frequency-doubled Nd:Yag microchip laser, this Raman-source generates 24 lines spanning from 355 to 745 nm, and a peak power density per line of 260 mW/nm for the strongest lines. Both the output power and the spectrum remained constant over its monitoring duration of more than six months. The spectrum of this multiline laser superimposes with no less than 17 absorption peaks of fluorescent dyes from the Alexa Fluor family used as biological markers.

  13. Charged states of alpha,omega-dicyano beta, beta' - dibutylquaterthiophene as studied by in situ ESR UV-Vis NIR spectroelectrochemistry

    Czech Academy of Sciences Publication Activity Database

    Haubner, K.; Tarábek, Ján; Ziegs, F.; Lukeš, V.; Jaehne, E.; Dunsch, L.

    2010-01-01

    Roč. 114, č. 43 (2010), s. 11545-11551 ISSN 1089-5639 Grant - others:GA ČR(CZ) GC203/07/J067 Program:GC Institutional research plan: CEZ:AV0Z40550506 Keywords : cyclic voltammetry * ESR/UV-Vis NIR spectrometry * spectroelectrochemistry * thiophene oligomer * dimerisation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.732, year: 2010

  14. Use of UV-vis-NIR spectroscopy to monitor label-free interaction between molecular recognition elements and erythropoietin on a gold-coated polycarbonate platform.

    Science.gov (United States)

    Citartan, Marimuthu; Gopinath, Subash C B; Tominaga, Junji; Chen, Yeng; Tang, Thean-Hock

    2014-08-01

    Label-free-based detection is pivotal for real-time monitoring of biomolecular interactions and to eliminate the need for labeling with tags that can occupy important binding sites of biomolecules. One simplest form of label-free-based detection is ultraviolet-visible-near-infrared (UV-vis-NIR) spectroscopy, which measure changes in reflectivity as a means to monitor immobilization and interaction of biomolecules with their corresponding partners. In biosensor development, the platform used for the biomolecular interaction should be suitable for different molecular recognition elements. In this study, gold (Au)-coated polycarbonate was used as a platform and as a proof-of-concept, erythropoietin (EPO), a doping substance widely abused by the athletes was used as the target. The interaction of EPO with its corresponding molecular recognition elements (anti-EPO monoclonal antibody and anti-EPO DNA aptamer) is monitored by UV-vis-NIR spectroscopy. Prior to this, to show that UV-vis-NIR spectroscopy is a suitable method for measuring biomolecular interaction, the interaction between biotin and streptavidin was demonstrated via this strategy and reflectivity of this interaction decreased by 25%. Subsequent to this, interaction of the EPO with anti-EPO monoclonal antibody and anti-EPO DNA aptamer resulted in the decrease of reflectivity by 5% and 10%, respectively. The results indicated that Au-coated polycarbonate could be an ideal biosensor platform for monitoring biomolecular interactions using UV-vis-NIR spectroscopy. A smaller version of the Au-coated polycarbonate substrates can be derived from the recent set-up, to be applied towards detecting EPO abuse among atheletes. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Rotational Isomers, Intramolecular Hydrogen Bond, and IR Spectra of o-Vinylphenol Homologs

    Science.gov (United States)

    Glazunov, V. P.; Berdyshev, D. V.; Balaneva, N. N.; Radchenko, O. S.; Novikov, V. L.

    2018-03-01

    The ν(OH) stretching-mode bands in solution IR spectra of five o-vinylphenol (o-VPh) homologs in the slightly polar solvents CCl4 and n-hexane were studied. Several rotamers with free OH groups were found in solutions of o-VPh and its methyl-substituted derivatives in n-hexane. The proportion of rotamers in o-VPh homologs with intramolecular hydrogen bonds (IHBs) O-H...π varied from 22 to 97% in the gas and cyclohexane according to B3LYP/cc-pVTZ calculations. The theoretically estimated effective enthalpies -ΔH of their IHBs varied in the range 0.20-2.24 kcal/mol.

  16. IR and Raman spectra of nitroanthracene isomers: substitional effects based on density functional theory study.

    Science.gov (United States)

    Alparone, Andrea; Librando, Vito

    2012-04-01

    Structure, IR and Raman spectra of 1-, 2- and 9-nitroanthracene isomers (1-NA, 2-NA and 9-NA) were calculated and analyzed through density functional theory computations using the B3LYP functional with the 6-311+G** basis set. Steric and π-conjugative effects determine the characteristic ONCC dihedral angles, which vary from 0° (2-NA) to 28-29° (1-NA) and 59° (9-NA), influencing the relative order of stability along the series 9-NA3000 cm(-1) and utility to discriminate the NA isomers. Structural and spectroscopic results suggest that the unknown mutagenic activity of 1-NA is expected to be between that of 9-NA and 2-NA. Copyright © 2011 Elsevier B.V. All rights reserved.

  17. In situ ESR/UV-vis-NIR and ATR-FTIR spectroelectrochemical studies on the p-doping of copolymers of 3-methylthiophene and 3-hexylthiophene.

    Science.gov (United States)

    Cházaro-Ruiz, Luis F; Kellenberger, Andrea; Dunsch, Lothar

    2009-02-26

    A combined spectroelectrochemical study by ESR/UV-vis-NIR as well as FTIR spectroscopy on the influence of the copolymer composition on the stabilization of charges upon electrochemical p-doping is presented. As compared to the parent homopolymers 3-hexylthiophene (3-HeTh) and 3-methylthiophene (3-MeTh) which seems to be irregular, FTIR studies of the copolymer of both monomers (copMeHeTh) point to a regioregular structure. The in situ ESR and UV-vis-NIR spectroelectrochemistry at higher doping levels of the polymeric materials proves bipolarons and polaron pairs as stable charged states in poly(3-hexylthiophene) as well as the copolymer copMeHeTh. During the p-doping of poly(3-methylthiophene) bipolarons are the dominating species at higher doping levels. It is demonstrated that only the simultaneous use of both the ESR and the UV-vis-NIR spectroscopy enables the differentiation of polarons (paramagnetic) and polaron pairs (diamagnetic) in a conducting polymer.

  18. Detection of olive oil adulteration by low-field NMR relaxometry and UV-Vis spectroscopy upon mixing olive oil with various edible oils

    Directory of Open Access Journals (Sweden)

    S. Ok

    2017-03-01

    Full Text Available Adulteration of olive oil using unhealthy substitutes is considered a threat for public health. Low-field (LF proton (1H nuclear magnetic resonance (NMR relaxometry and ultra-violet (UV visible spectroscopy are used to detect adulteration of olive oil. Three different olive oil with different oleoyl acyl contents were mixed with almond, castor, corn, and sesame oils with three volumetric ratios, respectively. In addition, Arbequina olive oil was mixed with canola, flax, grape seed, peanut, soybean, and sunflower seed oils with three volumetric ratios. Transverse magnetization relaxation time (T2 curves were fitted with bi-exponential decaying functions. T2 times of each mixture of olive oils and castor oils, and olive oils and corn oils changed systematically as a function of volumetric ratio. To detect the adulteration in the mixtures with almond and sesame oils, both LF 1H NMR relaxometry and UV-Vis spectroscopy were needed, where UV-Vis-spectroscopy detected the adulteration qualitatively. In the mixtures of Arbequina olive oil and flax, peanut, soybean, and sunflower seed oils, both T21 and T22 values became longer systematically as the content of the olive oil was decreased. The unique UV-Vis maximum absorbance of flax oil at 320.0 nm shows the adulteration of olive oil qualitatively.

  19. Detection of olive oil adulteration by low-field NMR relaxometry and UV-Vis spectroscopy upon mixing olive oil with various edible oils

    International Nuclear Information System (INIS)

    Ok, S.

    2017-01-01

    Adulteration of olive oil using unhealthy substitutes is considered a threat for public health. Low-field (LF) proton (1H) nuclear magnetic resonance (NMR) relaxometry and ultra-violet (UV) visible spectroscopy are used to detect adulteration of olive oil. Three different olive oil with different oleoyl acyl contents were mixed with almond, castor, corn, and sesame oils with three volumetric ratios, respectively. In addition, Arbequina olive oil was mixed with canola, flax, grape seed, peanut, soybean, and sunflower seed oils with three volumetric ratios. Transverse magnetization relaxation time (T2) curves were fitted with bi-exponential decaying functions. T2 times of each mixture of olive oils and castor oils, and olive oils and corn oils changed systematically as a function of volumetric ratio. To detect the adulteration in the mixtures with almond and sesame oils, both LF 1H NMR relaxometry and UV-Vis spectroscopy were needed, where UV-Vis-spectroscopy detected the adulteration qualitatively. In the mixtures of Arbequina olive oil and flax, peanut, soybean, and sunflower seed oils, both T21 and T22 values became longer systematically as the content of the olive oil was decreased. The unique UV-Vis maximum absorbance of flax oil at 320.0 nm shows the adulteration of olive oil qualitatively. [es

  20. ANALISA FLAVONOID DARI EKSTRAK ETANOL 96% KULIT BUAH OKRA MERAH (Abelmoschus esculentus L. Moench SECARA KROMATOGRAFI LAPIS TIPIS DAN SPEKTROFOTOMETRI UV-VIS

    Directory of Open Access Journals (Sweden)

    Nia Lisnawati

    2016-03-01

    Full Text Available Has done research on flavonoids Analysis of Ethanol Extract 96% Fruit Leather Red Okra In Thin Layer Chromatography and Spectrophotometer UV-Vis. The purpose of this study was to analyze the content of the fruit skin red okra (Abelmoschus esculentus L. Moench by using the method of thin layer chromatography (TLC under UV light and spectrophotometry UV-Vis. Reference standards used in this study is the Standard Solution Routine Quercetin. The results of the research that has been done by the method of thin layer chromatography obtained Rf values of 0.81 and produces the color orange. And the results of research conducted by spectrophotometry UV-Vis method obtained 333,117 mg.L-1 or 421,629 mg.kg-1 or 0,84339 %. The conclusion from this study is that the 96% ethanol extract of the fruit leather red okra (Abelmoschus esculentus L. Moench positive (+ contains flavonoids with levels of 0,84339 %.

  1. SPITZER IRS SPECTRA OF DEBRIS DISKS IN THE SCORPIUS–CENTAURUS OB ASSOCIATION

    Energy Technology Data Exchange (ETDEWEB)

    Jang-Condell, Hannah [Department of Physics and Astronomy, University of Wyoming, Laramie, WY 82071 (United States); Chen, Christine H.; Mittal, Tushar; Lisse, Carey M. [Space Telescope Science Institute, 3700 San Martin Dr., Baltimore, MD 21218 (United States); Manoj, P. [Department of Astronomy and Astrophysics, Tata Institute of Fundamental Research, Homi Bhabha Rd., Mumbai 400005 (India); Watson, Dan [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); Nesvold, Erika; Kuchner, Marc [NASA Goddard Space Flight Center, Greenbelt, MD (United States)

    2015-08-01

    We analyze spectra obtained with the Spitzer Infrared Spectrograph (IRS) of 110 B-, A-, F-, and G-type stars with optically thin infrared excess in the Scorpius–Centaurus OB association. The ages of these stars range from 11 to 17 Myr. We fit the infrared excesses observed in these sources by Spitzer IRS and the Multiband Imaging Photometer for Spitzer (MIPS) to simple dust models according to Mie theory. We find that nearly all of the objects in our study can be fit by one or two belts of dust. Dust around lower mass stars appears to be closer in than around higher mass stars, particularly for the warm dust component in the two-belt systems, suggesting a mass-dependent evolution of debris disks around young stars. For those objects with stellar companions, all dust distances are consistent with truncation of the debris disk by the binary companion. The gaps between several of the two-belt systems can place limits on the planets that might lie between the belts, potentially constraining the mass and locations of planets that may be forming around these stars.

  2. DFT study of IR and Raman spectra of phosphotrihydrazone dendrimer with terminal phenolic groups

    Science.gov (United States)

    Furer, V. L.; Vandyukov, A. E.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

    2017-09-01

    FT Raman and infrared spectra of phosphotrihydrazone (S)P[N(CH3)Ndbnd CHsbnd C6H4sbnd OH]3 (G0) were recorded. This compound is a zero generation phosphorus dendrimer with terminal phenolic groups. Optimal geometry and vibrational frequencies were calculated for G0 using the density functional theory (DFT). The molecule studied has C3 symmetry. In the molecule G0, each sbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd P arm is flat. Optimized geometric parameters correspond to experimental data. The core of the dendrimer manifests itself as a band at 647 cm-1 in the Raman spectrum of G0 related to Pdbnd S stretching. Phenolic end functions exhibit a well-defined band at 3374 cm-1 in the experimental IR spectrum of G0. The observed frequency of the OH stretching vibrations of the phenolic groups is lower than the theoretical value due to the intermolecular Osbnd H⋯O hydrogen bond. This hydrogen bond is also responsible for the higher intensity of this band in the experimental IR spectrum compared with the theoretical value. DFT calculations suggest full assignment of normal modes. Global and local descriptors characterize the reactivity of the core and end groups.

  3. FT-IR, FT-Raman and UV-visible spectra of potassium 3-furoyltrifluoroborate salt

    Science.gov (United States)

    Iramain, Maximiliano A.; Davies, Lilian; Brandán, Silvia Antonia

    2018-04-01

    The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV-Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV-visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the Ksbnd O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A'+ 13 A″ were completely assigned and their force constants are also reported.

  4. Adding a dimension to the infrared spectra of interfaces: 2D SFG spectroscopy via mid-IR pulse shaping

    Science.gov (United States)

    Zanni, Martin

    2012-02-01

    Sum-frequency generation spectroscopy provides an infrared spectrum of interfaces and thus has widespread use in the materials and chemical sciences. In this presentation, I will present our recent work in developing a 2D pulse sequence to generate 2D SFG spectra of interfaces, in analogy to 2D infrared spectra used to measure bulk species. To develop this spectroscopy, we have utilized many of the tricks-of-the-trade developed in the 2D IR and 2D Vis communities in the last decade, including mid-IR pulse shaping. With mid-IR pulse shaping, the 2D pulse sequence is manipulated by computer programming in the desired frequency resolution, rotating frame, and signal pathway. We believe that 2D SFG will become an important tool in the interfacial sciences in an analogous way that 2D IR is now being used in many disciplines.

  5. Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy.

    Science.gov (United States)

    Yang, Ke R; Matula, Adam J; Kwon, Gihan; Hong, Jiyun; Sheehan, Stafford W; Thomsen, Julianne M; Brudvig, Gary W; Crabtree, Robert H; Tiede, David M; Chen, Lin X; Batista, Victor S

    2016-05-04

    The solution structures of highly active Ir water-oxidation catalysts are elucidated by combining density functional theory, high-energy X-ray scattering (HEXS), and extended X-ray absorption fine structure (EXAFS) spectroscopy. We find that the catalysts are Ir dimers with mono-μ-O cores and terminal anionic ligands, generated in situ through partial oxidation of a common catalyst precursor. The proposed structures are supported by (1)H and (17)O NMR, EPR, resonance Raman and UV-vis spectra, electrophoresis, etc. Our findings are particularly valuable to understand the mechanism of water oxidation by highly reactive Ir catalysts. Importantly, our DFT-EXAFS-HEXS methodology provides a new in situ technique for characterization of active species in catalytic systems.

  6. Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate

    Science.gov (United States)

    Borba, Ana; Gómez-Zavaglia, Andrea; Simões, Pedro N. N. L.; Fausto, Rui

    2005-05-01

    The preferred conformations of dimethyl sulfate and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). Conformer GG (of C 2 symmetry and exhibiting O sbnd S sbnd O sbnd C dihedral angles of 74.3°) was found to be the most stable conformer in both the gaseous phase and isolated in argon. Upon annealing of the matrix, the less stable observed conformer (GT; with C 1 symmetry) quickly converts to the GG conformer, with the resulting species being embedded in a matrix-cage which corresponds to the most stable matrix-site for GG form. The highest energy TT conformer, which was assumed to be the most stable conformer in previous studies, is predicted by the calculations to have a relative energy of ca. 10 kJ mol -1 and was not observed in the spectra of the matrix-isolated compound.

  7. Interpretation of IR and Raman spectra of dopamine neurotransmitter and effect of hydrogen bond in HCl

    Science.gov (United States)

    Yadav, T.; Mukherjee, V.

    2018-05-01

    The potential energy scanning with respect to the different dihedral angles were performed to search possible numbers of dopamine (neutral) conformers and further, fifteen conformers of dopamine were identified on the basis of energy minima. Vibrational frequencies were calculated for all the conformers of dopamine. Density functional theory was employed to carry out all the computations. The exchange correlation functional B3LYP and the basis set 6-31++G(d,p) were included in DFT calculation. The FTIR and FT-Raman spectra of dopamine hydrochloride were also recorded in the spectral region 400-4000 cm-1 and 50-4000 cm-1 respectively. The normal coordinate analysis was also performed to scale DFT calculated force constants and to calculate potential energy distributions. The detailed vibrational spectral analysis and the assignments of the bands, done on the best-fit basis comparison of the experimentally obtained and theoretically calculated IR and Raman spectra, match quite well indicating DFT calculations as very accurate source of normal mode assignments. The interaction of the most stable conformer of dopamine with HCl was also studied to know the effect of hydrogen bond on its geometry and dynamics. The stability of the dopamine in isolated and protonated forms arising from hyperconjugative interactions was also analyzed by natural bond orbital analysis.

  8. Theoretical study of IR and photoelectron spectra of small gallium-arsenide clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pouchan, Claude; Marchal, Rémi; Hayashi, Shinsuke [Université de Pau et des Pays de l' Adour, IPREM/ECP, UMR CNRS 5254 (France)

    2015-01-22

    Relative stabilities of small Ga{sub n}As{sub m} clusters, as well as their structural electronic and vibrational properties, were computed and analysed using a CCSD(T) reference method since experimental data in this area are sparse or unknown. With the aim of investigating larger clusters, we explored several DFT functionals and basis sets able to mimic the reliable CCSD(T) approach. Among them, the PBE0/SBKJC+sp,d appears as the most efficient to describe the structural and vibrational properties since average differences of about 0.042Å and 5.1cm{sup −1} were obtained for bond lengths and fundamental vibrational frequencies, respectively for the first small clusters [1] of the series found from our GSAM method [2]. As further test, this model is used in order to investigate and revisit an experimental IR spectrum of Ga{sub n}As{sub m} mixture previously published by Li et al. [3]. More complicated is the difficulty which arises in the electronic description due to the presence of numerous low lying electronic states nearly degenerated to correctly describe the electronic structure. The case of Ga{sub 2}As will be discussed and the photoelectron spectra of the Ga{sub 2}As anion reanalyzed on the ground of our calculations [4] comparatively to the experimental spectra obtained by Neumark and co-workers [5].

  9. Modified Fe3O4- hydroxyapatite nanocomposites as heterogeneous catalysts in three UV, Vis and Fenton like degradation systems

    Science.gov (United States)

    Valizadeh, S.; Rasoulifard, M. H.; Dorraji, M. S. Seyed

    2014-11-01

    The magnetite-hydroxyapatite (M-HAP) nanocomposites were prepared by a chemical co- precipitation procedure and characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM) and diffuse reflectance spectra (DRS). The ability of the synthesized catalyst for photocatalytic degradation of Acid Blue 25 (AB25), as an organic dye, under UV irradiation was studied. The catalyst was modified employing transition metals (Mn, Fe, Co, Ni, Cu and Zn) trying to improve the catalytic performance of HAP in absence of UV irradiation and in the presence of hydrogen peroxide i.e. a Fenton like reaction. The best results obtained for Cu and Co modified M-HAPs and the effect of operational parameters such pH, amount of catalyst and hydrogen peroxide concentration was studied. In order to investigate the performance of HAP based photocatalyst in visible light region, M-HAP was modified with silver ions. At the end, Langmuir-Hinshelwood kinetic expression used to evaluate and compare the catalytic systems. The strongest degradation activity was observed for Ag-M-HAP/Vis system because of Ag3PO4 formation. Apparent reaction rate constant (Kapp) by Ag-M-HAP/Vis was 63, 36 and 19 times faster than Cu-M-HAP(II)/H2O2, Co-M-HAP(II)/H2O2 and M-HAP (I)/UV systems, respectively.

  10. Effect of second-sphere cation nature on the character of IR spectra of molybdeum(4, 5) cyanide complexes

    International Nuclear Information System (INIS)

    Zubritskaya, D.I.; Semenishin, D.I.; Vretsena, N.B.; Chernyak, B.I.

    1989-01-01

    The effect of nature of second-sphere cations on IR spectra of molybdeum (4, 5) cyanide complexes is studied. It is found that the increase in the first ionization potential (radius decrease) brings about the increase in the frequency of valent variations ν (CN). This proves the possibility of formation of bridge bonds Mo-CN-M in the compounds (M-alkali, alkaline earth or rare earth metal, Cs, Y). The conclusion is made on a considerable effect of the nature of second-sphere cations and oxidation degree of complexing agent atoms on the nature of IR spectra of octacyanomolybdates (4, 5)

  11. Effect of source encapsulation on the energy spectra of sup 192 Ir and sup 137 Cs seed sources

    Energy Technology Data Exchange (ETDEWEB)

    Thomason, C [Wisconsin Univ., Madison, WI (USA). Dept. of Medical Physics; Mackie, T R [Wisconsin Univ., Madison, WI (USA). Dept. of Medical Physics Wisconsin Univ., Madison, WI (USA). Dept. of Human Oncology; Lindstrom, M J [Wisconsin Univ., Madison, WI (USA). Biostatistics Center

    1991-04-01

    The effect of source encapsulation on the energy spectra of {sup 192}Ir and {sup 137}Cs seed sources, both with stainless steel and with platinum encapsulation, was determined from results of Monte Carlo simulation. The fractional scatter dose around these sources has also been determined from Monte Carlo simulation. The platinum-encapsulated {sup 192}Ir source exhibited greater attenuation of the primary spectrum, as expected, and, consistent with this greater attenuation, exhibited more scattered radiation. Significantly less scatter was seen with the {sup 137}Cs source than with either {sup 192}Ir source, as is consistent with the higher-energy photons from {sup 137}Cs. (author).

  12. Using UHPLC and UV-vis Fingerprint Method to Evaluate Substitutes for Swertia mileensis: An Endangered Medicinal Plant.

    Science.gov (United States)

    Li, Jie; Zhang, Ji; Jin, Hang; Wang, Yuan-Zhong; Huang, Heng-Yu

    2017-01-01

    exist are in leaves of S. davidii with the highest content.The obvious diversity in four plants was displayed from comprehensive point of view though similarity assay and PCA analysis.The UV fingerprint method offsets the defect that the UHPLC fingerprint reflected messages of secoiridoid glycosides only. Abbreviation used: UHPLC: Ultra high performance liquid chromatography, UV-vis: Ultraviolet-vis, HBV: Anti-hepatitis virus, DNA: Deoxyribonucleic acid, PCA: Principal component analysis, D-GaIN: D-Galactosamine, BCG: Bacille Calmette-Guerin, LPS: Lipopolysaccharide.

  13. Modified Fe3O4- hydroxyapatite nanocomposites as heterogeneous catalysts in three UV, Vis and Fenton like degradation systems

    International Nuclear Information System (INIS)

    Valizadeh, S.; Rasoulifard, M.H.; Dorraji, M.S. Seyed

    2014-01-01

    Graphical abstract: - Highlights: • Photocatalytic degradation of dye by Ag modified HAP under visible light. • Study of Fenton like degradation of dye by transition metal ions modified HAP. • Comparison of catalytic systems according to Langmuir-Hinshelwood kinetic expression. - Abstract: The magnetite-hydroxyapatite (M-HAP) nanocomposites were prepared by a chemical co- precipitation procedure and characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM) and diffuse reflectance spectra (DRS). The ability of the synthesized catalyst for photocatalytic degradation of Acid Blue 25 (AB25), as an organic dye, under UV irradiation was studied. The catalyst was modified employing transition metals (Mn, Fe, Co, Ni, Cu and Zn) trying to improve the catalytic performance of HAP in absence of UV irradiation and in the presence of hydrogen peroxide i.e. a Fenton like reaction. The best results obtained for Cu and Co modified M-HAPs and the effect of operational parameters such pH, amount of catalyst and hydrogen peroxide concentration was studied. In order to investigate the performance of HAP based photocatalyst in visible light region, M-HAP was modified with silver ions. At the end, Langmuir-Hinshelwood kinetic expression used to evaluate and compare the catalytic systems. The strongest degradation activity was observed for Ag-M-HAP/Vis system because of Ag 3 PO 4 formation. Apparent reaction rate constant (K app ) by Ag-M-HAP/Vis was 63, 36 and 19 times faster than Cu-M-HAP(II)/H 2 O 2 , Co-M-HAP(II)/H 2 O 2 and M-HAP (I)/UV systems, respectively

  14. The characteristics of the IR emission features in the spectra of Herbig Ae stars : evidence for chemical evolution

    NARCIS (Netherlands)

    Boersma, C.; Bouwman, J.; Lahuis, F.; van Kerckhoven, C.; Tielens, A. G. G. M.; Waters, L. B. F. M.; Henning, T.

    Context. Infrared ( IR) spectra provide a prime tool to study the characteristics of polycyclic aromatic hydrocarbon ( PAH) molecules in regions of star formation. Herbig Ae/Be stars are a class of young pre-main sequence stellar objects of intermediate mass. They are known to have varying amounts

  15. Gas phase UV and IR absorption spectra of CxF2x+1CHO (x=1-4)

    DEFF Research Database (Denmark)

    Hashikawa, Y; Kawasaki, M; Waterland, RL

    2004-01-01

    The UV and IR spectra of CxF2x+1 CHO (x = 1-4) were investigated using computational and experimental techniques. CxF2x+1CHO (x = 1-4) have broad UV absorption features centered at 300-310 nm. The maximum absorption cross-section increases significantly and shifts slightly to the red with increased...

  16. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.

    Science.gov (United States)

    Danecek, Petr; Kapitán, Josef; Baumruk, Vladimír; Bednárová, Lucie; Kopecký, Vladimír; Bour, Petr

    2007-06-14

    The difference spectroscopy of the Raman optical activity (ROA) provides extended information about molecular structure. However, interpretation of the spectra is based on complex and often inaccurate simulations. Previously, the authors attempted to make the calculations more robust by including the solvent and exploring the role of molecular flexibility for alanine and proline zwitterions. In the current study, they analyze the IR, Raman, and ROA spectra of these molecules with the emphasis on the force field modeling. Vibrational harmonic frequencies obtained with 25 ab initio methods are compared to experimental band positions. The role of anharmonic terms in the potential and intensity tensors is also systematically explored using the vibrational self-consistent field, vibrational configuration interaction (VCI), and degeneracy-corrected perturbation calculations. The harmonic approach appeared satisfactory for most of the lower-wavelength (200-1800 cm(-1)) vibrations. Modern generalized gradient approximation and hybrid density functionals, such as the common B3LYP method, provided a very good statistical agreement with the experiment. Although the inclusion of the anharmonic corrections still did not lead to complete agreement between the simulations and the experiment, occasional enhancements were achieved across the entire region of wave numbers. Not only the transitional frequencies of the C-H stretching modes were significantly improved but also Raman and ROA spectral profiles including N-H and C-H lower-frequency bending modes were more realistic after application of the VCI correction. A limited Boltzmann averaging for the lowest-frequency modes that could not be included directly in the anharmonic calculus provided a realistic inhomogeneous band broadening. The anharmonic parts of the intensity tensors (second dipole and polarizability derivatives) were found less important for the entire spectral profiles than the force field anharmonicities (third

  17. Temperature-dependent mid-IR absorption spectra of gaseous hydrocarbons

    International Nuclear Information System (INIS)

    Klingbeil, Adam E.; Jeffries, Jay B.; Hanson, Ronald K.

    2007-01-01

    Quantitative mid-IR absorption spectra (2500-3400 cm -1 ) for 12 pure hydrocarbon compounds are measured at temperatures ranging from 25 to 500 deg. C using an FTIR spectrometer. The hydrocarbons studied are n-pentane, n-heptane, n-dodecane, 2,2,4-trimethyl-pentane (iso-octane), 2-methyl-butane, 2-methyl-pentane, 2,4,4-trimethyl-1-pentene, 2-methyl-2-butene, propene, toluene, m-xylene, and ethylbenzene. Room-temperature measurements of neat hydrocarbon vapor were made with an instrument resolution of both 0.1 and 1 cm -1 (FWHM) to confirm that the high-resolution setting was required only to resolve the propene absorption spectrum while the spectra of the other hydrocarbons could be resolved with 1 cm -1 resolution. High-resolution (0.1 cm -1 ), room-temperature measurements of neat hydrocarbons were made at low pressure (∼1 Torr, 133 Pa) and compared to measurements of hydrocarbon/N 2 mixtures at atmospheric pressure to verify that no pressure broadening could be observed over this pressure range. The temperature was varied between 25 and 500 o C for atmospheric-pressure measurements of hydrocarbon/N 2 mixtures (X hydrocarbon ∼0.06-1.5%) and it was found that the absorption cross section shows simple temperature-dependent behavior for a fixed wavelength over this temperature range. Comparisons with previous FTIR data over a limited temperature range and with high-resolution laser absorption data over a wide temperature range show good agreement

  18. Resonant inelastic X-ray scattering spectra at the Ir L-edge in Na{sub 2}IrO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Igarashi, Jun-ichi, E-mail: junichi.igarashi.kiryu@vc.ibaraki.ac.jp [Faculty of Science, Ibaraki University, Mito, Ibaraki 310-8512 (Japan); Nagao, Tatsuya, E-mail: nagao@gunma-u.ac.jp [Faculty of Engineering, Gunma University, Kiryu, Gunma 376-8515 (Japan)

    2016-10-15

    Highlights: • A theoretical framework of resonant inelastic X-ray scattering (RIXS) on the basis of the itinerant electron scheme has been developed. • The RIXS theory is applied to iridate Na{sub 2}IrO{sub 3}. • The origins of the multi-peak structure of the excitation spectra found in the RIXS experiment have been assigned to the magnetic and excitonic excitations. - Abstract: We analyze resonant X-ray scattering (RIXS) spectra in Na{sub 2}IrO{sub 3} on the basis of the itinerant electron picture. Employing a multi-orbital tight-binding model on a honeycomb lattice, we find that the zigzag magnetic order is the most stable with sizable energy gap in the one-electron band within the Hartree–Fock approximation. We derive the RIXS spectra, which are connected to the generalized density–density correlation function. We calculate the spectra as a function of excitation energy ω, within the random phase approximation. The spectra consist of the peaks with ω < 20 meV, and of the peaks with 0.4 < ω < 0.8 eV. The former peaks are composed of four bound states in the density–density correlation function, and may be identified as the magnetic excitations, while the latter peaks are composed of 16 bound states below the energy continuum of individual electron–hole pair excitations, and may be identified as the excitonic excitations. The calculated spectra agree qualitatively with the recent RIXS experiment.

  19. UV-Vis/FT-NIR in situ monitoring of visible-light induced polymerization of PEGDA hydrogels initiated by eosin/triethanolamine/O2.

    Science.gov (United States)

    Kaastrup, Kaja; Aguirre-Soto, Alan; Wang, Chen; Bowman, Christopher N; Stansbury, Jeffery; Sikes, Hadley D

    In conjunction with a tertiary amine coinitiator, eosin, a photoreducible dye, has been shown to successfully circumvent oxygen inhibition in radical photopolymerization reactions. However, the role of O 2 in the initiation and polymerization processes remains inconclusive. Here, we employ a UV-Vis/FT-NIR analytical tool for real-time, simultaneous monitoring of chromophore and monomer reactive group concentrations to investigate the eosin-activated photopolymerization of PEGDA-based hydrogels under ambient conditions. First, we address the challenges associated with spectroscopic monitoring of the polymerization of hydrogels using UV-Vis and FT-NIR, proposing metrics for quantifying the extent of signal loss from reflection and scattering, and showing their relation to microgelation and network formation. Second, having established a method for extracting kinetic information by eliminating the effects of changing refractive index and scattering, the coupled UV-Vis/FT-NIR system is applied to the study of eosin-activated photopolymerization of PEGDA in the presence of O 2 . Analysis of the inhibition time, rate of polymerization, and rate of eosin consumption under ambient and purged conditions indicates that regeneration of eosin in the presence of oxygen and consumption of oxygen occur via a nonchain process. This suggests that the uniquely high O 2 resilience is due to alternative processes such as energy transfer from photo-activated eosin to oxygen. Uncovering the intricacies of the role of O 2 in eosin-mediated initiation aids the design of O 2 resistant free radical polymerization systems relevant to photonics, optoelectronics, biomaterials, and biosensing.

  20. In situ high-frequency UV-Vis spectrometer probes for investigating runoff processes and end member stability.

    Science.gov (United States)

    Schwab, Michael; Weiler, Markus; Pfister, Laurent; Klaus, Julian

    2014-05-01

    In recent years, several limitations as to the application of end member mixing analysis with isotope and geochemical tracers have been revealed: unstable end member solutions, inputs varying in space and time, and unrealistic mixing assumptions. In addition, the necessary high-frequency sampling using conventional methods is time and resources consuming, and hence most sampling rates are not suitable for capturing the response times of the majority of observed headwater catchments. However, high-frequency observations are considered fundamental for gaining new insights into hydrological systems. In our study, we have used two portable, in situ, high-frequency UV-Vis spectrometers (spectro::lyser; scan Messtechnik GmbH) to investigate the variability of several signatures in streamflow and end member stability. The spectro::lyser measures TOC, DOC, nitrate and the light absorption spectrum from 220 to 720 nm with 2.5 nm increment. The Weierbach catchment (0.45 km2) in the Attert basin (297 km2) in Luxemburg is a small headwater research catchment (operated by the CRP Gabriel Lippmann), which is completely forested and underlain by schist bedrock. The catchment is equipped with a dense network of hydrological instruments and for this study, the outlet of the Weierbach catchment was equipped with one spectro::lyser, permanently sensing stream water at a 15 minutes time step over several months. Hydrometric and meteorologic data was compared with the high-frequency spectro::lyser time series of TOC, DOC, nitrate and the light absorption spectrum, to get a first insight into the behaviour of the catchment under different environmental conditions. As a preliminary step for a successful end member mixing analysis, the stability of rainfall, soil water, and groundwater was tested with one spectro::lyser, both temporally and spatially. Thereby, we focused on the investigation of changes and patterns of the light absorption spectrum of the different end members and the

  1. Upgrade of a UV-VIS-NIR imaging spectrometer for the coastal ocean observation: concept, design, fabrication, and test of prototype.

    Science.gov (United States)

    Yu, Lei

    2017-06-26

    A novel UV-VIS-NIR imaging spectrometer prototype has been presented for the remote sensing of the coastal ocean by air. The concept is proposed for the needs of the observation. An advanced design has been demonstrated based on the Dyson spectrometer in details. The analysis and tests present excellent optical performances in the spectral broadband, easy and low cost fabrication and alignment, low inherent stray light, and high signal to noise ratio. The research provides an easy method for the coastal ocean observation.

  2. Enhanced photocatalytic activity for H2 evolution under irradiation of UV-vis light by Au-modified nitrogen-doped TiO2.

    Science.gov (United States)

    Zhao, Weirong; Ai, Zhuyu; Dai, Jiusong; Zhang, Meng

    2014-01-01

    Photocatalytic water splitting for hydrogen evolution is a potential way to solve many energy and environmental issues. Developing visible-light-active photocatalysts to efficiently utilize sunlight and finding proper ways to improve photocatalytic activity for H2 evolution have always been hot topics for research. This study attempts to expand the use of sunlight and to enhance the photocatalytic activity of TiO2 by N doping and Au loading. Au/N-doped TiO2 photocatalysts were synthesized and successfully used for photocatalytic water splitting for H2 evolution under irradiation of UV and UV-vis light, respectively. The samples were characterized using X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), UV-vis diffuse reflectance spectroscopy (DRS), photoluminescence spectroscopy (PL), and photoelectrochemical characterizations. DRS displayed an extension of light absorption into the visible region by doping of N and depositing with Au, respectively. PL analysis indicated electron-hole recombination due to N doping and an efficient inhibition of electron-hole recombination due to the loaded Au particles. Under the irradiation of UV light, the photocatalytic hydrogen production rate of the as-synthesized samples followed the order Au/TiO2 > Au/N-doped TiO2 > TiO2 > N-doped TiO2. While under irradiation of UV-vis light, the N-TiO2 and Au/N-TiO2 samples show higher H2 evolution than their corresponding nitrogen-free samples (TiO2 and Au/TiO2). This inconsistent result could be attributed to the doping of N and the surface plasmonic resonance (SPR) effect of Au particles extending the visible light absorption. The photoelectrochemical characterizations further indicated the enhancement of the visible light response of Au/N-doped TiO2. Comparative studies have shown that a combination of nitrogen doping and Au loading enhanced the visible light response of TiO2 and increased the utilization of solar energy, greatly

  3. Enhanced photocatalytic activity for H2 evolution under irradiation of UV-vis light by Au-modified nitrogen-doped TiO2.

    Directory of Open Access Journals (Sweden)

    Weirong Zhao

    Full Text Available BACKGROUND PURPOSE: Photocatalytic water splitting for hydrogen evolution is a potential way to solve many energy and environmental issues. Developing visible-light-active photocatalysts to efficiently utilize sunlight and finding proper ways to improve photocatalytic activity for H2 evolution have always been hot topics for research. This study attempts to expand the use of sunlight and to enhance the photocatalytic activity of TiO2 by N doping and Au loading. METHODS: Au/N-doped TiO2 photocatalysts were synthesized and successfully used for photocatalytic water splitting for H2 evolution under irradiation of UV and UV-vis light, respectively. The samples were characterized using X-ray diffraction (XRD, transmission electron microscopy (TEM, X-ray photoelectron spectroscopy (XPS, UV-vis diffuse reflectance spectroscopy (DRS, photoluminescence spectroscopy (PL, and photoelectrochemical characterizations. RESULTS: DRS displayed an extension of light absorption into the visible region by doping of N and depositing with Au, respectively. PL analysis indicated electron-hole recombination due to N doping and an efficient inhibition of electron-hole recombination due to the loaded Au particles. Under the irradiation of UV light, the photocatalytic hydrogen production rate of the as-synthesized samples followed the order Au/TiO2 > Au/N-doped TiO2 > TiO2 > N-doped TiO2. While under irradiation of UV-vis light, the N-TiO2 and Au/N-TiO2 samples show higher H2 evolution than their corresponding nitrogen-free samples (TiO2 and Au/TiO2. This inconsistent result could be attributed to the doping of N and the surface plasmonic resonance (SPR effect of Au particles extending the visible light absorption. The photoelectrochemical characterizations further indicated the enhancement of the visible light response of Au/N-doped TiO2. CONCLUSION: Comparative studies have shown that a combination of nitrogen doping and Au loading enhanced the visible light response of

  4. The role of zinc deficiency-induced changes in the phospholipid-protein balance of blood serum in animal depression model by Raman, FTIR and UV-vis spectroscopy.

    Science.gov (United States)

    Depciuch, J; Sowa-Kućma, M; Nowak, G; Szewczyk, B; Doboszewska, U; Parlinska-Wojtan, M

    2017-05-01

    Depression is a serious mental illness. To study the mechanisms of diseases and search for new, more effective therapies, animal models are used. Unfortunately, none of the available models does reflect all symptoms of depression. Zinc deficiency is proposed as a new animal model of depression. However, it has not been yet validated in a detailed manner. Recently, spectroscopic techniques are increasingly being used both in clinical and preclinical studies. Here we examined the effect of zinc deficiency and amitryptyline treatment on the phospholipid - protein balance in the blood serum of rats using Raman, Fourier Transform Infra Red (FTIR) and UV-vis technique. Male Sprague Dawley rats were fed with a zinc ample diet (ZnA, 50mg Zn/kg) or a zinc deficient diet (ZnD, 3mg Zn/kg) for 4 weeks. Then amitriptyline administration (AMI, 10mg/kg, i.p.) was started. After injecting the drug for 2-weeks, blood samples were collected and analyzed. It was found that zinc deficiency decreases both the level of phospholipids and proteins and also causes structural changes in their structures. In the ZnD group amitriptyline treatment influenced the protein level and structure. UV-vis spectroscopy combined with the second derivative calculated from the FTIR spectra provided information that the proteins in blood serum of rat fed with a low Zn diet regain their intact structure after amitriptyline medication. Simultaneously, the antidepressant therapy did not have any effect on the level of phospholipids in this group of rats. Additionally, our results show, that amitriptyline administration can change the structure of phospholipids in rats subjected to zinc ample diet. This altered structure of phospholipids was identified as shortening of carbon chains. Our findings indicate that the decreased level of zinc may be the cause of depressive disorders, as it leads to changes in the phospholipid-protein balance necessary for the proper functioning of the body. This study also shows

  5. Detector Sampling of Optical/IR Spectra: How Many Pixels per FWHM?

    Science.gov (United States)

    Robertson, J. Gordon

    2017-08-01

    Most optical and IR spectra are now acquired using detectors with finite-width pixels in a square array. Each pixel records the received intensity integrated over its own area, and pixels are separated by the array pitch. This paper examines the effects of such pixellation, using computed simulations to illustrate the effects which most concern the astronomer end-user. It is shown that coarse sampling increases the random noise errors in wavelength by typically 10-20 % at 2 pixels per Full Width at Half Maximum, but with wide variation depending on the functional form of the instrumental Line Spread Function (i.e. the instrumental response to a monochromatic input) and on the pixel phase. If line widths are determined, they are even more strongly affected at low sampling frequencies. However, the noise in fitted peak amplitudes is minimally affected by pixellation, with increases less than about 5%. Pixellation has a substantial but complex effect on the ability to see a relative minimum between two closely spaced peaks (or relative maximum between two absorption lines). The consistent scale of resolving power presented by Robertson to overcome the inadequacy of the Full Width at Half Maximum as a resolution measure is here extended to cover pixellated spectra. The systematic bias errors in wavelength introduced by pixellation, independent of signal/noise ratio, are examined. While they may be negligible for smooth well-sampled symmetric Line Spread Functions, they are very sensitive to asymmetry and high spatial frequency sub-structure. The Modulation Transfer Function for sampled data is shown to give a useful indication of the extent of improperly sampled signal in an Line Spread Function. The common maxim that 2 pixels per Full Width at Half Maximum is the Nyquist limit is incorrect and most Line Spread Functions will exhibit some aliasing at this sample frequency. While 2 pixels per Full Width at Half Maximum is nevertheless often an acceptable minimum for

  6. SPITZER IRS SPECTRA OF LUMINOUS 8 μm SOURCES IN THE LARGE MAGELLANIC CLOUD: TESTING COLOR-BASED CLASSIFICATIONS

    International Nuclear Information System (INIS)

    Buchanan, Catherine L.; Kastner, Joel H.; Hrivnak, Bruce J.; Sahai, Raghvendra

    2009-01-01

    We present archival Spitzer Infrared Spectrograph (IRS) spectra of 19 luminous 8 μm selected sources in the Large Magellanic Cloud (LMC). The object classes derived from these spectra and from an additional 24 spectra in the literature are compared with classifications based on Two Micron All Sky Survey (2MASS)/MSX (J, H, K, and 8 μm) colors in order to test the 'JHK8' (Kastner et al.) classification scheme. The IRS spectra confirm the classifications of 22 of the 31 sources that can be classified under the JHK8 system. The spectroscopic classification of 12 objects that were unclassifiable in the JHK8 scheme allow us to characterize regions of the color-color diagrams that previously lacked spectroscopic verification, enabling refinements to the JHK8 classification system. The results of these new classifications are consistent with previous results concerning the identification of the most infrared-luminous objects in the LMC. In particular, while the IRS spectra reveal several new examples of asymptotic giant branch (AGB) stars with O-rich envelopes, such objects are still far outnumbered by carbon stars (C-rich AGB stars). We show that Spitzer IRAC/MIPS color-color diagrams provide improved discrimination between red supergiants and oxygen-rich and carbon-rich AGB stars relative to those based on 2MASS/MSX colors. These diagrams will enable the most luminous IR sources in Local Group galaxies to be classified with high confidence based on their Spitzer colors. Such characterizations of stellar populations will continue to be possible during Spitzer's warm mission through the use of IRAC [3.6]-[4.5] and 2MASS colors.

  7. Polarized IR spectra of resonance assisted hydrogen bond (RAHB) in 2-hydroxyazobenzenes

    International Nuclear Information System (INIS)

    Rospenk, Maria; Majewska, Paulina; Czarnik-Matusewicz, Boguslawa; Sobczyk, Lucjan

    2006-01-01

    The polarized IR spectra in the region 4000-400 cm -1 over the temperature range 298-370 K of liquid crystalline (LC) 4-chloro-2'-hydroxy-4'-pentyloxyazobenzene (CHPAB) containing strong O-H...N RAHBs were studied. It has been established that molecules of this compound undergoes a spontaneous ordering in thin layers (10-20 μm) between the KRS-5 plates. The order degree expressed by the S parameter exceeds 0.6 for the Smectic A and crystalline phases. The best indicator of orientation is the mode at 1084 cm -1 as its transition dipole moment is oriented parallel to the long axis of the molecule. A good marker is also the γ(OH) band with the transition dipole moment nearly perpendicular to the long axis. The intramolecular O-H...N hydrogen bonding shows features characteristic of RAHB. The transition dipole moment of the ν(OH) vibrations forms with the long axis of the molecule the angle equal to 43 ± 3 deg. (the OH bond is oriented to this axis at the angle of 9 deg.) that convincingly speaks in favour of a coupling between the proton and π-electron motions. Similar behaviour is manifested by a broad absorption in the finger print region that can be interpreted in terms of the modification of the potential energy shape due to the plane-to-plane intermolecular interaction and appearance of the second minimum. A marked ordering of molecules in the isotropic phase is also observed evidencing some alignment of molecules extended far beyond the monomolecular layers on the surfaces of the KRS-5 windows

  8. Radiation degradation of waste waters. Reverse phase-high performance liquid chromatography and multicomponent UV-VIS analysis of gamma-irradiated aqueous solutions of nitrobenzene Pt.1

    International Nuclear Information System (INIS)

    Kuruc, J.; Sahoo, M.K.; Locaj, J.; Hutta, M.

    1994-01-01

    Saturated aqueous solutions of nitrobenzene (in water, 0.1M nitric acid and 0.1M potassium hydroxide) were irradiated with 60 Co γ-rays in deaerated condition. Radiolytic products were analyzed using reverse phase-high performance liquid chromatography (RP-HPLC) and multicomponent UV-VIS spectrometry. With the aid of RP-HPLC retention times of the radiolytic products were found to be identical with those of isomeric nitrophenols, aminophenols and dinitrophenols. According to the primary information obtained from RP-HPLC and literature, we have chosen ten standards and eleven wavelengths for multicomponent UV-VIS analysis (linear multiparametric regression analysis) and the concentrations of nitrobenzene, nitrophenols, aminophenols and dinitrophenols in water, HNO 3 and KOH solutions were calculated. G-values (molecules/100 eV) of the radiolytic products and decomposition of nitrobenzene in aqueous solutions G(-nitrobenzene) were calculated from the dependence of their concentrations with dose. Ph has relatively little influence on the decrease of concentration of nitrobenzene, but has strong influence on the product composition. (author) 7 refs.; 5 figs.; 5 tabs

  9. Screening of Satureja subspicata Vis. Honey by HPLC-DAD, GC-FID/MS and UV/VIS: Prephenate Derivatives as Biomarkers.

    Science.gov (United States)

    Jerković, Igor; Kranjac, Marina; Marijanović, Zvonimir; Zekić, Marina; Radonić, Ani; Tuberoso, Carlo Ignazio Giovanni

    2016-03-21

    The samples of Satureja subspicata Vis. honey were confirmed to be unifloral by melissopalynological analysis with the characteristic pollen share from 36% to 71%. Bioprospecting of the samples was performed by HPLC-DAD, GC-FID/MS, and UV/VIS. Prephenate derivatives were shown to be dominant by the HPLC-DAD analysis, particularly phenylalanine (167.8 mg/kg) and methyl syringate (MSYR, 114.1 mg/kg), followed by tyrosine and benzoic acid. Higher amounts of MSYR (3-4 times) can be pointed out for distinguishing S. subspicata Vis. honey from other Satureja spp. honey types. GC-FID/MS analysis of ultrasonic solvent extracts of the samples revealed MSYR (46.68%, solvent pentane/Et2O 1:2 (v/v); 52.98%, solvent CH2Cl2) and minor abundance of other volatile prephenate derivatives, as well as higher aliphatic compounds characteristic of the comb environment. Two combined extracts (according to the solvents) of all samples were evaluated for their antioxidant properties by FRAP and DPPH assay; the combined extracts demonstrated higher activity (at lower concentrations) in comparison with the average honey sample. UV/VIS analysis of the samples was applied for determination of CIE Lab colour coordinates, total phenolics (425.38 mg GAE/kg), and antioxidant properties (4.26 mmol Fe(2+)/kg (FRAP assay) and 0.8 mmol TEAC/kg (DDPH assay)).

  10. Phase separation of in situ forming poly (lactide-co-glycolide acid) implants investigated using a hydrogel-based subcutaneous tissue surrogate and UV-vis imaging.

    Science.gov (United States)

    Sun, Yu; Jensen, Henrik; Petersen, Nickolaj J; Larsen, Susan W; Østergaard, Jesper

    2017-10-25

    Phase separation of in situ forming poly (lactide-co-glycolide acid) (PLGA) implants with agarose hydrogels as the provider of nonsolvent (water) mimicking subcutaneous tissue was investigated using a novel UV-vis imaging-based analytical platform. In situ forming implants of PLGA-1-methyl-2-pyrrolidinone and PLGA-triacetin representing fast and slow phase separating systems, respectively, were evaluated using this platform. Upon contact with the agarose hydrogel, the phase separation of the systems was followed by the study of changes in light transmission and absorbance as a function of time and position. For the PLGA-1-methyl-2-pyrrolidinone system, the rate of spatial phase separation was determined and found to decrease with increasing the PLGA concentration from 20% to 40% (w/w). Hydrogels with different agarose concentrations (1% and 10% (w/v)) were prepared for providing the nonsolvent, water, to the in situ forming PLGA implants simulating the injection site environment. The resulting implant morphology depended on the stiffness of hydrogel matrix, indicating that the matrix in which implants are formed is of importance. Overall, the work showed that the UV-vis imaging-based platform with an agarose hydrogel mimicking the subcutaneous tissue holds potential in providing bio-relevant and mechanistic information on the phase separation processes of in situ forming implants. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Assessment of repeatability of composition of perfumed waters by high-performance liquid chromatography combined with numerical data analysis based on cluster analysis (HPLC UV/VIS - CA).

    Science.gov (United States)

    Ruzik, L; Obarski, N; Papierz, A; Mojski, M

    2015-06-01

    High-performance liquid chromatography (HPLC) with UV/VIS spectrophotometric detection combined with the chemometric method of cluster analysis (CA) was used for the assessment of repeatability of composition of nine types of perfumed waters. In addition, the chromatographic method of separating components of the perfume waters under analysis was subjected to an optimization procedure. The chromatograms thus obtained were used as sources of data for the chemometric method of cluster analysis (CA). The result was a classification of a set comprising 39 perfumed water samples with a similar composition at a specified level of probability (level of agglomeration). A comparison of the classification with the manufacturer's declarations reveals a good degree of consistency and demonstrates similarity between samples in different classes. A combination of the chromatographic method with cluster analysis (HPLC UV/VIS - CA) makes it possible to quickly assess the repeatability of composition of perfumed waters at selected levels of probability. © 2014 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

  12. Hydrogen bond controlled adduct formation of meso-tetra(4-sulfonatophenyl)porphyrin with protic acids: a UV-vis spectroscopic study.

    Science.gov (United States)

    Zakavi, Saeed; Rahiminezhad, Hajar; Alizadeh, Robabeh

    2010-12-01

    Interaction of meso-tetra(4-sulfonatophenyl)porphyrin (H2tppS4) with weak and strong protic acid have been studied by UV-vis spectroscopy in water, dichloromethane and methanol. Different shifts of the Soret and Q(0,0) bands in the three solvents, the aggregation of diprotonated species and the stability of porphyrin-acid adducts in the solution, may be explained by the inter- and intramolecular hydrogen bonds. Whilst, the addition of excess amounts of tetra-n-butylammonium chloride to H2tppS4(Cl)2 in dichloromethane has little to no effect on the UV-vis spectrum of the dication, gradual addition of tetra-n-butylammonium hydrogen sulfate to the dichloromethane solution of H2tppS4(H2SO4)2 leads to the degradation of adducts and the release of porphryin. The results of this study clearly show the crucial role played by hydrogen bonds between the porphyrin diprotonated species and the counter ion in the stability of porphyrin diacids in solution. Copyright © 2010 Elsevier B.V. All rights reserved.

  13. UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation.

    Science.gov (United States)

    Tong, Liuchuan; Chen, Qing; Wong, Andrew A; Gómez-Bombarelli, Rafael; Aspuru-Guzik, Alán; Gordon, Roy G; Aziz, Michael J

    2017-12-06

    Quinone-based aqueous flow batteries provide a potential opportunity for large-scale, low-cost energy storage due to their composition from earth abundant elements, high aqueous solubility, reversible redox kinetics and their chemical tunability such as reduction potential. In an operating flow battery utilizing 9,10-anthraquinone-2,7-disulfonic acid, the aggregation of an oxidized quinone and a reduced hydroquinone to form a quinhydrone dimer causes significant variations from ideal solution behavior and of optical absorption from the Beer-Lambert law. We utilize in situ UV-Vis spectrophotometry to establish (a), quinone, hydroquinone and quinhydrone molar attenuation profiles and (b), an equilibrium constant for formation of the quinhydrone dimer (K QHQ ) ∼ 80 M -1 . We use the molar optical attenuation profiles to identify the total molecular concentration and state of charge at arbitrary mixtures of quinone and hydroquinone. We report density functional theory calculations to support the quinhydrone UV-Vis measurements and to provide insight into the dimerization conformations. We instrument a quinone-bromine flow battery with a Pd-H reference electrode in order to demonstrate how complexation in both the negative (quinone) and positive (bromine) electrolytes directly impacts measured half-cell and full-cell voltages. This work shows how accounting for electrolyte complexation improves the accuracy of electrochemical modeling of flow battery electrolytes.

  14. FT-IR reflection spectra of single crystals: resolving phonons of different symmetry without using polarised radiation

    Directory of Open Access Journals (Sweden)

    METODIJA NAJDOSKI

    2000-07-01

    Full Text Available Fourier-transform infrared (FT-IR reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO42.12H2O (alum, cubic, K2CuCl2·2H2O (Mitscherlichite, tetragonal, CaCO3 (calcite, hexagonal, KHSO4 (mercallite, orthorhombic, CaSO4·2H2O (gypsum, monoclinic and CuSO4·5H2O (chalcantite, triclinic. The acquired IR reflection spectra were further transformed into absorption spectra, employing the Kramers-Kronig transformation. Except for the cubic alums, the spectra strongly depend on the crystal face from which they were recorded; this is a consequence of anisotropy. Phonons of a given symmetry (E-species, in tetragonal/hexagonal and B-species, in monoclinic crystals may be resolved without using a polariser. The spectrum may be simplified in the case of an orthorhombic crystal, as well. The longitudinal-optical (LO and transversal-optical (TO mode frequencies were calculated in the case of optically isotropic and the simplified spectra of optically uniaxial crystals.

  15. DFT study of structure, IR and Raman spectra of the fluorescent "Janus" dendron built from cyclotriphosphazene core

    Science.gov (United States)

    Furer, V. L.; Vandyukova, I. I.; Vandyukov, A. E.; Fuchs, S.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

    2011-11-01

    The FTIR and FT-Raman spectra of the zero generation dendron, possessing five fluorescent dansyl terminal groups, cyclotriphosphazene core, and one carbamate function G0v were studied. The structural optimization and normal mode analysis were performed for G0v dendron on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that dendron molecule G0v has a concave lens structure with slightly non-planar cyclotriphosphazene core. The experimental IR and Raman spectra of G0v dendron were interpreted by means of potential energy distributions. Relying on DFT calculations a complete vibrational assignment is proposed. The frequency of ν(N-H) band in the IR spectrum reveal the presence of H-bonds in the G0v dendron.

  16. Revealing Lattice Expansion of Small-Pore Zeolite Catalysts during the Methanol-to-Olefins Process Using Combined Operando X-ray Diffraction and UV-vis Spectroscopy.

    Science.gov (United States)

    Goetze, Joris; Yarulina, Irina; Gascon, Jorge; Kapteijn, Freek; Weckhuysen, Bert M

    2018-03-02

    In small-pore zeolite catalysts, where the size of the pores is limited by eight-ring windows, aromatic hydrocarbon pool molecules that are formed inside the zeolite during the Methanol-to-Olefins (MTO) process cannot exit the pores and are retained inside the catalyst. Hydrocarbon species whose size is comparable to the size of the zeolite cage can cause the zeolite lattice to expand during the MTO process. In this work, the formation of retained hydrocarbon pool species during MTO at a reaction temperature of 400 °C was followed using operando UV-vis spectroscopy. During the same experiment, using operando X-ray Diffraction (XRD), the expansion of the zeolite framework was assessed, and the activity of the catalyst was measured using online gas chromatography (GC). Three different small-pore zeolite frameworks, i.e., CHA, DDR, and LEV, were compared. It was shown using operando XRD that the formation of retained aromatic species causes the zeolite lattice of all three frameworks to expand. Because of the differences in the zeolite framework dimensions, the nature of the retained hydrocarbons as measured by operando UV-vis spectroscopy is different for each of the three zeolite frameworks. Consequently, the magnitude and direction of the zeolite lattice expansion as measured by operando XRD also depends on the specific combination of the hydrocarbon species and the zeolite framework. The catalyst with the CHA framework, i.e., H-SSZ-13, showed the biggest expansion: 0.9% in the direction along the c -axis of the zeolite lattice. For all three zeolite frameworks, based on the combination of operando XRD and operando UV-vis spectroscopy, the hydrocarbon species that are likely to cause the expansion of the zeolite cages are presented; methylated naphthalene and pyrene in CHA, 1-methylnaphthalene and phenalene in DDR, and methylated benzene and naphthalene in LEV. Filling of the zeolite cages and, as a consequence, the zeolite lattice expansion causes the

  17. Retrieval of Tropospheric Profiles from IR Emission Spectra: Field Experiment and Sensitivity Study

    National Research Council Canada - National Science Library

    Theriault, J

    1993-01-01

    .... The goal of this project was the retrieval of atmospheric temperature and water vapor profiles and possibly over relevant information on clouds and aerosol properties from high resolution IR emission...

  18. New Measurement of Singly Ionized Selenium Spectra by High Resolution Fourier Transform and Grating Spectroscopy

    Science.gov (United States)

    Hala, Noman; Nave, G.; Kramida, A.; Ahmad, T.; Nahar, S.; Pradhan, A.

    2015-05-01

    We report new measurements of singly ionised selenium, an element of the iron group detected in nearly twice as many planetary nebulae as any other trans-iron element. We use the NIST 2 m UV/Vis/IR and FT700 UV/Vis Fourier transform spectrometers over the wavelength range of 2000 Å-2.5 μm, supplemented in the lower wavelength region 300-2400 Å with grating spectra taken on a 3-m normal incidence vacuum spectrograph. The analysis of Se II is being extended, covering the wide spectral region from UV to IR. From our investigation, we found serious inconsistency and incompleteness in the previously published results, where several levels were reported without any designation. The analysis is being revised and extended with the help of semiempirical quasi-relativistic Hartree-Fock calculations, starting with the 4s24p3- [4s24p2(4d +5d +5s +6s) +4s4p4] transition array. Out of fifty-two previously reported levels, we rejected thirteen and found several new level values. With the new measurements, we expect to observe transitions between 4s24p2(4d +5s) and 4s24p2(5p +4f), lying in the visible and IR region. A complete interpretation of the level system of both parities will be assisted by least squares fitted parametric calculations. In all, we have already classified about 450 observed lines involving 89 energy levels.

  19. Robust and economical multi-sample, multi-wavelength UV/vis absorption and fluorescence detector for biological and chemical contamination

    Science.gov (United States)

    Lu, Peter J.; Hoehl, Melanie M.; Macarthur, James B.; Sims, Peter A.; Ma, Hongshen; Slocum, Alexander H.

    2012-09-01

    We present a portable multi-channel, multi-sample UV/vis absorption and fluorescence detection device, which has no moving parts, can operate wirelessly and on batteries, interfaces with smart mobile phones or tablets, and has the sensitivity of commercial instruments costing an order of magnitude more. We use UV absorption to measure the concentration of ethylene glycol in water solutions at all levels above those deemed unsafe by the United States Food and Drug Administration; in addition we use fluorescence to measure the concentration of d-glucose. Both wavelengths can be used concurrently to increase measurement robustness and increase detection sensitivity. Our small robust economical device can be deployed in the absence of laboratory infrastructure, and therefore may find applications immediately following natural disasters, and in more general deployment for much broader-based testing of food, agricultural and household products to prevent outbreaks of poisoning and disease.

  20. Monitoring Pb in Aqueous Samples by Using Low Density Solvent on Air-Assisted Dispersive Liquid-Liquid Microextraction Coupled with UV-Vis Spectrophotometry.

    Science.gov (United States)

    Nejad, Mina Ghasemi; Faraji, Hakim; Moghimi, Ali

    2017-04-01

    In this study, AA-DLLME combined with UV-Vis spectrophotometry was developed for pre-concentration, microextraction and determination of lead in aqueous samples. Optimization of the independent variables was carried out according to chemometric methods in three steps. According to the screening and optimization study, 86 μL of 1-undecanol (extracting solvent), 12 times syringe pumps, pH 2.0, 0.00% of salt and 0.1% DDTP (chelating agent) were chosen as the optimum independent variables for microextraction and determination of lead. Under the optimized conditions, R = 0.9994, and linearity range was 0.01-100 µg mL -1 . LOD and LOQ were 3.4 and 11.6 ng mL -1 , respectively. The method was applied for analysis of real water samples, such as tap, mineral, river and waste water.

  1. Feasibility of UV-VIS-Fluorescence spectroscopy combined with pattern recognition techniques to authenticate a new category of plant food supplements.

    Science.gov (United States)

    Boggia, Raffaella; Turrini, Federica; Anselmo, Marco; Zunin, Paola; Donno, Dario; Beccaro, Gabriele L

    2017-07-01

    Bud extracts, named also "gemmoderivatives", are a new category of natural products, obtained macerating meristematic fresh tissues of trees and plants. In the European Community these botanical remedies are classified as plant food supplements. Nowadays these products are still poorly studied, even if they are widely used and commercialized. Several analytical tools for the quality control of these very expensive supplements are urgently needed in order to avoid mislabelling and frauds. In fact, besides the usual quality controls common to the other botanical dietary supplements, these extracts should be checked in order to quickly detect if the cheaper adult parts of the plants are deceptively used in place of the corresponding buds whose harvest-period and production are extremely limited. This study aims to provide a screening analytical method based on UV-VIS-Fluorescence spectroscopy coupled to multivariate analysis for a rapid, inexpensive and non-destructive quality control of these products.

  2. Stratospheric OClO and NO2 measured by groundbased UV/Vis-spectroscopy in Greenland in January and February 1990 and 1991

    Science.gov (United States)

    Roth, A.; Perner, D.

    1994-01-01

    Groundbased UV/Vis-spectroscopy of zenith scattered sunlight was performed at Sondre Stromfjord (Greenland) during Jan/Feb 1990 and Jan/Feb 1991. Considerable amounts of OClO were observed during both campaigns. Maximum OClO vertical column densities at 92 deg solar zenith angle (SZA) were 7.4 x 10(exp 13) molec/sq cm in 1990 and 5.7 x 10(exp 13) molec/sq cm in 1991 (chemical enhancement is included in the calculation of the air mass factor (AMF)). A threshold seems to exist for OClO detection: OClO was detected on every day when the potential vorticity at the 475 K level of potential temperature was higher than 35 x 10(exp -6)Km(exp 2)kg(exp -1)s(exp -1). NO2 vertical columns lower than 1 x 10(exp 15) molec/sq cm were frequently observed in both winters.

  3. Impurity profiling of liothyronine sodium by means of reversed phase HPLC, high resolution mass spectrometry, on-line H/D exchange and UV/Vis absorption.

    Science.gov (United States)

    Ruggenthaler, M; Grass, J; Schuh, W; Huber, C G; Reischl, R J

    2017-09-05

    For the first time, a comprehensive investigation of the impurity profile of the synthetic thyroid API (active pharmaceutical ingredient) liothyronine sodium (LT 3 Na) was performed by using reversed phase HPLC and advanced structural elucidation techniques including high resolution tandem mass spectrometry (HRMS/MS) and on-line hydrogen-deuterium (H/D) exchange. Overall, 39 compounds were characterized and 25 of these related substances were previously unknown to literature. The impurity classification system recently developed for the closely related API levothyroxine sodium (LT 4 Na) could be applied to the newly characterized liothyronine sodium impurities resulting in a wholistic thyroid API impurity classification system. Furthermore, the mass-spectrometric CID-fragmentation of specific related substances was discussed and rationalized by detailed fragmentation pathways. Moreover, the UV/Vis absorption characteristics of the API and selected impurities were investigated to corroborate chemical structure assignments derived from MS data. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Depth probing of the hydride formation process in thin Pd films by combined electrochemistry and fiber optics-based in situ UV/vis spectroscopy.

    Science.gov (United States)

    Wickman, Björn; Fredriksson, Mattias; Feng, Ligang; Lindahl, Niklas; Hagberg, Johan; Langhammer, Christoph

    2015-07-15

    We demonstrate a flexible combined electrochemistry and fiber optics-based in situ UV/vis spectroscopy setup to gain insight into the depth evolution of electrochemical hydride and oxide formation in Pd films with thicknesses of 20 and 100 nm. The thicknesses of our model systems are chosen such that the films are thinner or significantly thicker than the optical skin depth of Pd to create two distinctly different situations. Low power white light is irradiated on the sample and analyzed in three different configurations; transmittance through, and, reflectance from the front and the back side of the film. The obtained optical sensitivities correspond to fractions of a monolayer of adsorbed or absorbed hydrogen (H) and oxygen (O) on Pd. Moreover, a combined simultaneous readout obtained from the different optical measurement configurations provides mechanistic insights into the depth-evolution of the studied hydrogenation and oxidation processes.

  5. Thermal transformation of bioactive caffeic acid on fumed silica seen by UV-Vis spectroscopy, thermogravimetric analysis, temperature programmed desorption mass spectrometry and quantum chemical methods.

    Science.gov (United States)

    Kulik, Tetiana V; Lipkovska, Natalia O; Barvinchenko, Valentyna M; Palyanytsya, Borys B; Kazakova, Olga A; Dudik, Olesia O; Menyhárd, Alfréd; László, Krisztina

    2016-05-15

    Thermochemical studies of hydroxycinnamic acid derivatives and their surface complexes are important for the pharmaceutical industry, medicine and for the development of technologies of heterogeneous biomass pyrolysis. In this study, structural and thermal transformations of caffeic acid complexes on silica surfaces were studied by UV-Vis spectroscopy, thermogravimetric analysis, temperature programmed desorption mass spectrometry (TPD MS) and quantum chemical methods. Two types of caffeic acid surface complexes are found to form through phenolic or carboxyl groups. The kinetic parameters of the chemical reactions of caffeic acid on silica surface are calculated. The mechanisms of thermal transformations of the caffeic chemisorbed surface complexes are proposed. Thermal decomposition of caffeic acid complex chemisorbed through grafted ester group proceeds via three parallel reactions, producing ketene, vinyl and acetylene derivatives of 1,2-dihydroxybenzene. Immobilization of phenolic acids on the silica surface improves greatly their thermal stability. Copyright © 2016 Elsevier Inc. All rights reserved.

  6. Evaluation of the acidity constants of the 4-hidroxy-5-6salicylideneamino9-2-7-naphthalenedisulfonic acid (Azomethine-H) using UV?vis spectrophotometry

    Science.gov (United States)

    Alarcón-Angeles, G.; Corona-Avendaño, S.; Rojas-Hernández, A.; Romero-Romo, M. A.; Ramírez-Silva, M. T.

    2005-01-01

    The time stability of the azomethine-H species was determined not to be better than 10 min in the absence of oxygen and light, however under phosphate buffered conditions the azomethine-H species remained stable for longer periods, as indicated by the spectrophotometric behaviour. Nevertheless, the analysis time still exceeded the stability allowance. Therefore, the determination of the acidity constants of the Azomethine-H species was studied by means of UV-vis spectrophotometry in buffered media by means of the point-by-point analysis and data processing with SQUAD to refine the resulting constants, which were: p Ka1=3.39, p Ka2 7.36 and p Ka3 8.73. The latter were associated to the corresponding acid-base equilibria of the amine and hydroxy groups constituting the molecule.

  7. Formation and proof of stable bi-, tri- and tetraradical polyanions during the electrochemical reduction of cone-polynitrocalix[4]arenes. An ESR-UV-vis spectroelectrochemical study

    International Nuclear Information System (INIS)

    Liška, Alan; Rosenkranz, Marco; Klíma, Jiří; Dunsch, Lothar; Lhoták, Pavel; Ludvík, Jiří

    2014-01-01

    Graphical abstract: - Abstract: The first intermediates of electrochemical reduction of nitro compounds in nonaqueous DMF are stable radical anions. In the series of mono-, di-, tri- and tetranitro calix[4]arenes each nitro group represents a reduction center, therefore the question about the spin state of intermediary anions arises. In this communication, the voltammetric and coulometric investigation of these compounds is performed together with the spectral measurements (ESR and UV-vis). The in-situ spectroelectrochemical approach proved that during reduction, in all polynitro radicalic intermediates the electrons remain unpaired and thus relatively stable mono-, di-, tri- and tetraradical mono-, di-, tri- and tetraanions, respectively, can be electrochemically generated in aprotic DMF from polynitrocalix[4]arenes. This finding confirms that the nitrophenyl units in polynitrocalix[4]arenes are completely independent and no mutual electronic communication takes place among them

  8. FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone

    Science.gov (United States)

    Subramanian, N.; Sundaraganesan, N.; Dereli, Ö.; Türkkan, E.

    2011-12-01

    The purpose of finding conformer among six different possible conformers of 2,5-di-tert-butyl-hydroquinone (DTBHQ), its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-31G(d,p) method. The infrared and Raman spectra of DTBHQ were recorded in the region 400-4000 cm -1 and 50-3500 cm -1, respectively. In addition, the IR spectra in CCl 4 at various concentrations of DTBHQ are also recorded. The computed vibrational wavenumbers were compared with the IR and Raman experimental data. Computational calculations at B3LYP level with two different basis sets 6-31G(d,p) and 6-311++G(d,p) are also employed in the study of the possible conformer of DTBHQ. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA 4 program. The general agreement between the observed and calculated frequencies was established.

  9. Detection and characterization of silver nanoparticles and dissolved species of silver in culture medium and cells by AsFlFFF-UV-Vis-ICPMS: application to nanotoxicity tests.

    Science.gov (United States)

    Bolea, E; Jiménez-Lamana, J; Laborda, F; Abad-Álvaro, I; Bladé, C; Arola, L; Castillo, J R

    2014-03-07

    A methodology based on Asymmetric Flow Field-Flow Fractionation (AsFlFFF) coupled with UV-Vis absorption spectrometry and ICP mass spectrometry (ICPMS) has been developed and applied to the study of silver nanoparticles (AgNPs) and dissolved species of silver in culture media and cells used in cytotoxicity tests. The effect of a nano-silver based product (protein stabilized silver nanoparticles ca. 15 nm average diameter) on human hepatoma (HepG2) cell viability has been studied. UV-Vis absorption spectrometry provided information about the nature (organic vs. nanoparticle) of the eluted species, whereas the silver was monitored by ICPMS. A shift towards larger hydrodynamic diameters was observed in the AgNPs after a 24 hour incubation period in the culture medium, which suggests a "protein corona" effect. Silver(I) associated with proteins present in the culture medium has also been detected, as a consequence of the oxidation process experimented by the AgNPs. However, the Ag(I) released into the culture medium did not justify the toxicity levels observed. AgNPs associated with the cultured HepG2 cells were also identified by AsFlFFF, after applying a solubilisation process based on the use of tetramethylammonium hydroxide (TMAH) and Triton X-100. These results have been confirmed by transmission electronic microscopy (TEM) analysis of the fractions collected from the AsFlFFF. The effect of AgNPs on HepG2 cells has been compared to that caused by silver(I) as AgNO3 under the same conditions. The determination of the total content of silver in the cells confirms that a much larger mass of silver as AgNPs with respect to AgNO3 (16 to 1) is needed to observe a similar toxicity.

  10. Photocatalytic reductive dechlorination of 2-chlorodibenzo-p-dioxin by Pd modified g-C3N4 photocatalysts under UV-vis irradiation: Efficacy, kinetics and mechanism.

    Science.gov (United States)

    Ding, Jiafeng; Long, Gaoyuan; Luo, Yang; Sun, Runze; Chen, Mengxia; Li, Yajun; Zhou, Yanfang; Xu, Xinhua; Zhao, Weirong

    2018-05-09

    Polychlorinated dibenzo-p-dioxins (PCDDs), as a group of notorious anthropogenic environmental toxicants, are arguably ubiquitous in nature. In this study, we investigated the photocatalytic reductive dechlorination of 2-chlorodibenzo-p-dioxin (2-CDD) over Pd/g-C 3 N 4 catalysts under UV-vis irradiation. The g-C 3 N 4 and a series of Pd/g-C 3 N 4 catalysts were prepared by thermal polymerization and mechanical mixing-illumination method and characterized by XRD, TEM, BET, SEM and UV-vis DRS analyses. Among all the samples, the Pd/g-C 3 N 4 (5 wt%) yielded the optimal dechlorination activity with a total 2-CDD conversion of 54% within 4 h, and 76% of those converted 2-CDD were evolved to dibenzo-p-dioxin (DD). The kinetics of dechlorination could be described as pseudo-first-order decay model (R 2  > 0.84). Corresponding rate constants (k) increased from 0.052 to 0.17 h -1 with Pd contents up to 5 wt% and decreased to 0.13 h -1 with a 10 wt% of Pd. The enhanced activities originated from the surface plasmonic resonance (SPR) effect of Pd nanoparticles and the formation of Schottky barrier between Pd and g-C 3 N 4 , which extend the spectrum responsive range and suppress the charge recombination of g-C 3 N 4 . This is the first report on the photocatalytic reductive removal of PCDDs and may provide a new approach for PCDDs pollution control. Copyright © 2018 Elsevier B.V. All rights reserved.

  11. Effect of fungal mycelia on the HPLC-UV and UV-vis spectrophotometric assessment of mycelium-bound epoxide hydrolase using glycidyl phenyl ether.

    Science.gov (United States)

    Dolcet, Marta M; Torres, Mercè; Canela, Ramon

    2016-06-25

    The use of mycelia as biocatalysts has technical and economic advantages. However, there are several difficulties in obtaining accurate results in mycelium-catalysed reactions. Firstly, sample extraction, indispensable because of the presence of mycelia, can bring into the extract components with a similar structure to that of the analyte of interest; secondly, mycelia can influence the recovery of the analyte. We prepared calibration standards of 3-phenoxy-1,2-propanediol (PPD) in the pure solvent and in the presence of mycelia (spiked before or after extraction) from five fungi (Aspergillus niger, Aspergillus tubingensis, Penicillium aurantiogriseum, Penicillium sp. and Aspergillus terreus). The quantification of PPD was carried out by HPLC-UV and UV-vis spectrophotometry. The manuscript shows that the last method is as accurate as the HPLC method. However, the colorimetric method led to a higher data throughput, which allowed the study of more samples in a shorter time. Matrix effects were evaluated visually from the plotted calibration data and statistically by simultaneously comparing the intercept and slope of calibration curves performed with solvent, post-extraction spiked standards and pre-extraction spiked standards. Significant differences were found between the post- and pre-extraction spiked matrix-matched functions. Pre-extraction spiked matrix-matched functions based on A. tubingensis mycelia, selected as the reference, were validated and used to compensate for low recoveries. These validated functions were successfully applied to the quantification of PPD achieved during the hydrolysis of glycidyl phenyl ether by mycelium-bound epoxide hydrolases and equivalent hydrolysis yields were determined by HPLC-UV and UV-vis spectrophotometry. This study may serve as starting point to implement matrix effects evaluation when mycelium-bound epoxide hydrolases are studied. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. Simultaneous Preconcentration and Determination of Brilliant Blue and Sunset Yellow in Foodstuffs by Solid-Phase Extraction Combined UV-Vis Spectrophotometry.

    Science.gov (United States)

    Bişgin, Abdullah Taner

    2018-05-29

    Background: Brilliant Blue and Sunset Yellow, two highly water-soluble synthetic food dyes, are the most popular food dyes used and consumed. Although they are not highly toxic, some health problems can be observed when excessive amounts of food products containing these dyes are consumed. Objectives: The aim of the study was to develop a simultaneous UV-Vis combined solid-phase extraction method, based on the adsorption onto Amberlite XAD-8 resin, for determination of Brilliant Blue and Sunset Yellow dyes. Methods: Sample solution was poured into the reservoir of the column and permitted to gravitationally pass through the column at 2 mL/min flow rate. Adsorbed dyes were eluted to 5 mL of final volume with 1 mol/L HNO₃ in ethanol solution by applying a 2 mL/min flow rate. Dye concentrations of the solution were determined at 483 and 630 nm for Sunset Yellow and Brilliant Blue, respectively. Results: The detection limits of the method for Brilliant Blue and Sunset Yellow were determined as 0.13 and 0.66 ng/mL, respectively. Preconcentration factor was 80. Brilliant Blue contents of real food samples were found to be between 11 and 240 μg/g. Sunset Yellow concentrations of foodstuffs were determined to be between 19 and 331 μg/g. Conclusions: Economical, effective, and simple simultaneous determination of Brilliant Blue and Sunset Yellow was achieved by using a solid-phase extraction combined UV-Vis spectrometry method. Highlights: The method is applicable and suitable for routine analysis in quality control laboratories without the need for expert personnel and high operational costs because the instrumentation is simple and inexpensive.

  13. Submersible UV-Vis spectroscopy for quantifying streamwater organic carbon dynamics: implementation and challenges before and after forest harvest in a headwater stream.

    Science.gov (United States)

    Jollymore, Ashlee; Johnson, Mark S; Hawthorne, Iain

    2012-01-01

    Organic material, including total and dissolved organic carbon (DOC), is ubiquitous within aquatic ecosystems, playing a variety of important and diverse biogeochemical and ecological roles. Determining how land-use changes affect DOC concentrations and bioavailability within aquatic ecosystems is an important means of evaluating the effects on ecological productivity and biogeochemical cycling. This paper presents a methodology case study looking at the deployment of a submersible UV-Vis absorbance spectrophotometer (UV-Vis spectro::lyzer model, s::can, Vienna, Austria) to determine stream organic carbon dynamics within a headwater catchment located near Campbell River (British Columbia, Canada). Field-based absorbance measurements of DOC were made before and after forest harvest, highlighting the advantages of high temporal resolution compared to traditional grab sampling and laboratory measurements. Details of remote deployment are described. High-frequency DOC data is explored by resampling the 30 min time series with a range of resampling time intervals (from daily to weekly time steps). DOC export was calculated for three months from the post-harvest data and resampled time series, showing that sampling frequency has a profound effect on total DOC export. DOC exports derived from weekly measurements were found to underestimate export by as much as 30% compared to DOC export calculated from high-frequency data. Additionally, the importance of the ability to remotely monitor the system through a recently deployed wireless connection is emphasized by examining causes of prior data losses, and how such losses may be prevented through the ability to react when environmental or power disturbances cause system interruption and data loss.

  14. Submersible UV-Vis Spectroscopy for Quantifying Streamwater Organic Carbon Dynamics: Implementation and Challenges before and after Forest Harvest in a Headwater Stream

    Directory of Open Access Journals (Sweden)

    Iain Hawthorne

    2012-03-01

    Full Text Available Organic material, including total and dissolved organic carbon (DOC, is ubiquitous within aquatic ecosystems, playing a variety of important and diverse biogeochemical and ecological roles. Determining how land-use changes affect DOC concentrations and bioavailability within aquatic ecosystems is an important means of evaluating the effects on ecological productivity and biogeochemical cycling. This paper presents a methodology case study looking at the deployment of a submersible UV-Vis absorbance spectrophotometer (UV-Vis spectro::lyzer model, s::can, Vienna, Austria to determine stream organic carbon dynamics within a headwater catchment located near Campbell River (British Columbia, Canada. Field-based absorbance measurements of DOC were made before and after forest harvest, highlighting the advantages of high temporal resolution compared to traditional grab sampling and laboratory measurements. Details of remote deployment are described. High-frequency DOC data is explored by resampling the 30 min time series with a range of resampling time intervals (from daily to weekly time steps. DOC export was calculated for three months from the post-harvest data and resampled time series, showing that sampling frequency has a profound effect on total DOC export. DOC exports derived from weekly measurements were found to underestimate export by as much as 30% compared to DOC export calculated from high-frequency data. Additionally, the importance of the ability to remotely monitor the system through a recently deployed wireless connection is emphasized by examining causes of prior data losses, and how such losses may be prevented through the ability to react when environmental or power disturbances cause system interruption and data loss.

  15. Manifestation of Crystal Lattice Distortions in the IR Reflection Spectra of Abrasion-Treated ZnSe Ceramics

    Science.gov (United States)

    Sitnikova, V. E.; Dunaev, A. A.; Mamalimov, R. I.; Pakhomov, P. M.; Khizhnyak, S. D.; Chmel, A. E.

    2017-07-01

    The Fourier IR reflection spectra of ZnSe ceramics prepared by hot pressing (HP), physical vapor deposition (PVD), and PVD combined with hot isostatic pressing (HIP) are presented. The optical constants of polished and dry-ground specimens were used for comparison. The grinding treatment simulated the erosion of the outer surface of optical elements made of zinc selenide under the influence of solid dust particles and deposits. In the polished specimens residual stresses showed up in the IR reflection spectra of the ZnSePVD and ZnSeHIP ceramics, which had well-defined orientation of grains, but were not present in the spectra of the ZnSeHIP ceramics as a result of mutual compensation of the stresses in the randomly oriented grains of the material. The stresses, which appeared as a shift of the absorption bands calculated by the Kramers-Kronig method, increased significantly after abrasive treatment of the specimens. For all the treated ceramics the intensity of the absorption bands resulting from the anharmonicity of the vibrations in the distorted crystal lattice increased by several times. The last effect also depends on the production prehistory of the ceramics.

  16. Redox Properties of Ruthenium Nitrosyl Porphyrin Complexes with Different Axial Ligation: Structural, Spectroelectrochemical (IR, UV-VIS, EPR) and Theoretical Studies

    Czech Academy of Sciences Publication Activity Database

    Singh, P.; Das, A. K.; Sarkar, B.; Niemeyer, M.; Roncaroli, F.; Olabe, J. A.; Fiedler, Jan; Záliš, Stanislav; Kaim, W.

    2008-01-01

    Roč. 47, č. 16 (2008), s. 7106-7113 ISSN 0020-1669 R&D Projects: GA AV ČR KAN100400702; GA MŠk OC 139; GA MŠk 1P05OC068 Institutional research plan: CEZ:AV0Z40400503 Keywords : ruthenium nitrosyl porphyrin complexes * tetraphenylporphyrin dianiom * EPR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.147, year: 2008

  17. Radical-induced generation of small silver particles in SPEEK/PVA polymer films and solutions: UV-Vis, EPR, and FT-IR studies.

    Science.gov (United States)

    Korchev, A S; Konovalova, T; Cammarata, V; Kispert, L; Slaten, L; Mills, G

    2006-01-03

    The present study is centered on the processes involved in the photochemical generation of nanometer-sized Ag particles via illumination at 350 nm of aqueous solutions and cross linked films containing sulfonated poly(ether ether ketone) and poly(vinyl alcohol). Optical and electron paramagnetic resonance experiments, including electron nuclear double resonance data, proved conclusively that the photogenerated chromophore exhibiting a band with lambda(max) = 565 nm is an alpha-hydroxy aromatic (ketyl) radical of the polymeric ketone. This reducing species was produced by illumination of either solutions or films, but the radical lifetime extended from minutes in the fluid phase to hours in the solid. Direct evidence is presented that this long-lived chromophore reduces Ag(I), Cu(II), and Au(III) ions in solution. A rate constant of k = 1.4 x 10(3) M(-)(1) s(-)(1) was obtained for the reduction of Ag(+) by the ketyl radical from the post-irradiation formation of Ag crystallites. FTIR results confirmed that the photoprocess yielding polymeric ketyl radicals involves a reaction between the macromolecules. The photochemical oxidation of the polymeric alcohol, as well as the formation of light-absorbing macromolecular products and polyols, indicates that the sulfonated polyketone experienced transformations similar to those encountered during illumination of the benzophenone/2-propanol system.

  18. Bonding of Co Ions in ZSM-5, Ferrierite, and Mordenite: An X-ray Absorption, UV-Vis and IR Study

    Czech Academy of Sciences Publication Activity Database

    Drozdová, L.; Prins, R.; Dědeček, Jiří; Sobalík, Zdeněk; Wichterlová, Blanka

    2002-01-01

    Roč. 106, č. 9 (2002), s. 2240-2248 ISSN 1089-5647 R&D Projects: GA ČR GA104/00/0640 Institutional research plan: CEZ:AV0Z4040901 Keywords : ZSM-5 * Co(II)ions * Vis spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.611, year: 2002

  19. A miniaturized UV/VIS/IR hyperspectral radiometer for autonomous airborne and underwater imaging spectroscopy of coastal and oceanic environments, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Remote sensing of optical properties of oceans and coastal waters provides essential information for various scientific questions and applications, including...

  20. Direct Detection of a Chemical Equilibrium between a Localized Singlet Diradical and Its σ-Bonded Species by Time-Resolved UV/Vis and IR Spectroscopy.

    Science.gov (United States)

    Yoshidomi, Shohei; Mishima, Megumi; Seyama, Shin; Abe, Manabu; Fujiwara, Yoshihisa; Ishibashi, Taka-Aki

    2017-03-06

    Localized singlet diradicals are key intermediates in bond homolyses. The singlet diradicals are energetically much less stable than the σ-bonded species. In general, only one-way reactions from diradicals to σ-bonded species are observed. In this study, a thermal equilibrium between a singlet 1,2-diazacyclopentane-3,5-diyl diradical and the corresponding σ-bonded species was directly observed. The singlet diradical was more stable than the σ-bonded species. The solvent effect clarified key features, such as the zwitterionic character of the singlet diradical. The effect of the nitrogen atoms is discussed in detail. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Photochemistry of PAHs in cosmic water ice. The effect of concentration on UV-VIS spectroscopy and ionization efficiency

    Science.gov (United States)

    Cuylle, Steven H.; Allamandola, Louis J.; Linnartz, Harold

    2014-02-01

    Context. Observations and models show that polycyclic aromatic hydrocarbons (PAHs) are ubiquitous in the interstellar medium. Like other molecules in dense clouds, PAHs accrete onto interstellar dust grains, where they are embedded in an ice matrix dominated by water. In the laboratory, mixed molecular ices (not containing PAHs) have been extensively studied using Fourier transform infrared absorption spectroscopy. Experiments including PAHs in ices have started, however, the concentrations used are typically much higher than the concentrations expected for interstellar ices. Optical spectroscopy offers a sensitive alternative. Aims: We report an experimental study of the effect PAH concentration has on the electronic spectra and the vacuum UV (VUV) driven processes of PAHs in water-rich ices. The goal is to apply the outcome to cosmic ices. Methods: Optical spectroscopic studies allow us to obtain in-situ and quasi real-time electronic solid state spectra of two prototypical PAHs (pyrene and coronene) embedded in water ice under VUV photoprocessing. The study is carried out on PAH:H2O concentrations in the range of 1:30 000 to pure PAH, covering the temperature range from 12 to 125 K. Results: PAH concentration strongly influences the efficiency of PAH cation formation. At low concentrations, ionization efficiencies are over 60% dropping to about 15% at 1:1000. Increasing the PAH concentration reveals spectral broadening in neutral and cation PAH spectra attributed to PAH clustering inside the ice. At the PAH concentrations expected for interstellar ices, some 10 to 20% may be present as cations. The presence of PAHs in neutral and ion form will add distinctive absorption bands to cosmic ice optical spectra and this may serve as a tool to determine PAH concentrations.

  2. EPR and UV/VIS spectroscopic investigations of VO2+ complexes and compounds formed in alkali pyrosulfates

    DEFF Research Database (Denmark)

    Rasmussen, Søren Birk; Eriksen, Kim Michael; Fehrmann, Rasmus

    2002-01-01

    The catalytically important molten salt-gas system M2S2O7-M2SO4-V2O5/SO2(g) (M = Na. K, Rb, Cs) has been investigated by X- and Q-band EPR spectroscopy. In order to obtain information about the V(IV) complex formation in the melts, samples rather dilute in V2O5 were quenched from the molten state...... at 450-460degreesC to 0degreesC. EPR spectra of the quenched samples were recorded on samples with alkali to vanadium (M/V) ratios 40, 80 and 160. The spectra show that two V(IV) complexes dominate in the melt regardless of the type of alkali metal ion. In systems with low activity of sulfate...... a paramagnetic V(IV) complex with g(parallel to) = 1.915, g(perpendicular to) = 1,978 and line widths 5-15 Gauss is observed. In systems saturated with M2SO4 the obtained EPR spectra show a paramagnetic complex with the g-tensors g(parallel to) = 1.930, g(perpendicular to) = 1.980 and line widths 20-60 Gauss...

  3. Size-selective precipitation in colloidal semiconductor nanocrystals of CdTe and CdSe: a study by UV-VIS spectroscopy; Precipitacao seletiva de tamanhos em nanoparticulas semicondutoras coloidais de CdTe e CdSe: um estudo por espectroscopia UV-VIS

    Energy Technology Data Exchange (ETDEWEB)

    Viol, Livia Cristina de Souza; Silva, Fernanda Oliveira; Ferreira, Diego Lourenconi; Alves, Jose Luiz Aarestrup; Schiavon, Marco Antonio, E-mail: schiavon@ufsj.edu.b [Universidade Federal de Sao Joao del Rei, MG (Brazil). Dept. de Ciencias Naturais

    2011-07-01

    The post-preparative size-selective precipitation technique was applied in CdTe and CdSe semiconductor nanocrystals prepared via colloidal route in water. The synthesis of CdTe and CdSe nanoparticles and the effect of the post-preparative size-selective precipitation have been characterized mainly by mean of ultraviolet and visible absorption spectroscopy (UV-Vis). It was demonstrated that the size-selective precipitation are able to isolate particles of different sizes and purify the nanoparticles as well. (author)

  4. Predicting Key Agronomic Soil Properties with UV-Vis Fluorescence Measurements Combined with Vis-NIR-SWIR Reflectance Spectroscopy: A Farm-Scale Study in a Mediterranean Viticultural Agroecosystem.

    Science.gov (United States)

    Vaudour, Emmanuelle; Cerovic, Zoran G; Ebengo, Dav M; Latouche, Gwendal

    2018-04-10

    For adequate crop and soil management, rapid and accurate techniques for monitoring soil properties are particularly important when a farmer starts up his activities and needs a diagnosis of his cultivated fields. This study aimed to evaluate the potential of fluorescence measured directly on 146 whole soil solid samples, for predicting key soil properties at the scale of a 6 ha Mediterranean wine estate with contrasting soils. UV-Vis fluorescence measurements were carried out in conjunction with reflectance measurements in the Vis-NIR-SWIR range. Combining PLSR predictions from Vis-NIR-SWIR reflectance spectra and from a set of fluorescence signals enabled us to improve the power of prediction of a number of key agronomic soil properties including SOC, N tot , CaCO₃, iron, fine particle-sizes (clay, fine silt, fine sand), CEC, pH and exchangeable Ca 2+ with cross-validation RPD ≥ 2 and R² ≥ 0.75, while exchangeable K⁺, Na⁺, Mg 2+ , coarse silt and coarse sand contents were fairly predicted (1.42 ≤ RPD < 2 and 0.54 ≤ R² < 0.75). Predictions of SOC, N tot , CaCO₃, iron contents, and pH were still good (RPD ≥ 1.8, R² ≥ 0.68) when using a single fluorescence signal or index such as SFR_R or FERARI, highlighting the unexpected importance of red excitations and indices derived from plant studies. The predictive ability of single fluorescence indices or original signals was very significant for topsoil: this is very important for a farmer who wishes to update information on soil nutrient for the purpose of fertility diagnosis and particularly nitrogen fertilization. These results open encouraging perspectives for using miniaturized fluorescence devices enabling red excitation coupled with red or far-red fluorescence emissions directly in the field.

  5. Predicting Key Agronomic Soil Properties with UV-Vis Fluorescence Measurements Combined with Vis-NIR-SWIR Reflectance Spectroscopy: A Farm-Scale Study in a Mediterranean Viticultural Agroecosystem

    Directory of Open Access Journals (Sweden)

    Emmanuelle Vaudour

    2018-04-01

    Full Text Available For adequate crop and soil management, rapid and accurate techniques for monitoring soil properties are particularly important when a farmer starts up his activities and needs a diagnosis of his cultivated fields. This study aimed to evaluate the potential of fluorescence measured directly on 146 whole soil solid samples, for predicting key soil properties at the scale of a 6 ha Mediterranean wine estate with contrasting soils. UV-Vis fluorescence measurements were carried out in conjunction with reflectance measurements in the Vis-NIR-SWIR range. Combining PLSR predictions from Vis-NIR-SWIR reflectance spectra and from a set of fluorescence signals enabled us to improve the power of prediction of a number of key agronomic soil properties including SOC, Ntot, CaCO3, iron, fine particle-sizes (clay, fine silt, fine sand, CEC, pH and exchangeable Ca2+ with cross-validation RPD ≥ 2 and R² ≥ 0.75, while exchangeable K+, Na+, Mg2+, coarse silt and coarse sand contents were fairly predicted (1.42 ≤ RPD < 2 and 0.54 ≤ R² < 0.75. Predictions of SOC, Ntot, CaCO3, iron contents, and pH were still good (RPD ≥ 1.8, R² ≥ 0.68 when using a single fluorescence signal or index such as SFR_R or FERARI, highlighting the unexpected importance of red excitations and indices derived from plant studies. The predictive ability of single fluorescence indices or original signals was very significant for topsoil: this is very important for a farmer who wishes to update information on soil nutrient for the purpose of fertility diagnosis and particularly nitrogen fertilization. These results open encouraging perspectives for using miniaturized fluorescence devices enabling red excitation coupled with red or far-red fluorescence emissions directly in the field.

  6. Effect of low-temperature argon matrices on IR spectra and structure of flexible N-acetylglycine molecules

    International Nuclear Information System (INIS)

    Stepan'yan, S.G.; Ivanov, A.Yu.; Adamowicz, L.

    2016-01-01

    The influence of the matrix environment on structure and IR spectra of the N-acetylglycine conformers was studied. Based on the FTIR spectra of N-acetyl-glycine isolated in low temperature argon matrices we determined its conformational composition. The spectra bands of main and two minor conformers of N-acetylglycine were identified in the FTIR spectra. The structure of the observed conformers was stabilized by different intramolecular hydrogen bonds. The Gibbs free energies of the conformers (CCSD(T)/CBS method) were performed and population of the con-formers at 360 K were determined. They were 85.3% for the main conformer and 9.6 and 5.1% for the mi-nor N-acetylglycine conformers. We also determined size and shape of the cavities which were formed by embedding of the N-acetylglycine conformers in argon matrices during deposition. It was found that for the planar main conformer the most energetically preferred cavity was formed by substituting of 7 argon atoms. At the same time, bulky minor conformers were embedded in a cavity formed by substituting of 8 argon atoms. Complexation energies as well as the deformation energies of the argon crystal and conformers of N-acetylglycine were calculated. Also we determined values of the matrix shifts of vibrational frequencies of N-acetylglycine conformers.

  7. 2D IR spectra of cyanide in water investigated by molecular dynamics simulations

    Science.gov (United States)

    Lee, Myung Won; Carr, Joshua K.; Göllner, Michael; Hamm, Peter; Meuwly, Markus

    2013-01-01

    Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN− solvated in D2O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN− molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN− and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN− is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm−1 vs. 14.9 cm−1) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.

  8. Determination of mixture valence plutonium and multicomponent by computer resolution analysis of absorption spectrum (UV/VIS/NIR) (CRAAS)

    International Nuclear Information System (INIS)

    Zhuang Weixin; Ye Guoan; Huang Lifeng; Sun Hongfang; Zhao Yanju

    1996-09-01

    A spectrophotometry has been developed which can directly determine a multi-component sample by spectrophotometry without any chemical separation. CRAAS (Computer Resolution Analysis of Absorption Spectrum) has been reported. It is different from the previous spectrophotometry depending on only one or several special absorption peak. The CRAAS deals with the whole region of absorption spectrum by mathematical statistics. So CRAAS has higher accuracy, stronger power and very high resolution. The trouble comes from overlap of different spectrum in each other has been solved because CRAAS depends on the whole spectrum. As long as two spectra have different shape, their concentrations can be determined even their special absorption peaks are seriously overlapped. The accuracy is about +-5%. (2 refs., 7 figs., 8 tabs.)

  9. UV-vis-NIR and EPR characterisation of the redox series [MQ3]2+,+,0,−,2−, M = Ru or Os, and Q = o-quinone derivative

    Czech Academy of Sciences Publication Activity Database

    Das, A. K.; Hübner, R.; Sarkar, B.; Fiedler, Jan; Záliš, Stanislav; Lahiri, G. K.; Kaim, W.

    2012-01-01

    Roč. 41, č. 29 (2012), s. 8913-8921 ISSN 1477-9226 R&D Projects: GA MŠk LD11086 Institutional support: RVO:61388955 Keywords : physical chemistry * EPR spectroscopy * UV-vis-NIR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.806, year: 2012

  10. Solid-phase photocatalytic degradation of polystyrene plastic with goethite modified by boron under UV-vis light irradiation

    International Nuclear Information System (INIS)

    Liu Guanglong; Zhu Duanwei; Zhou Wenbing; Liao Shuijiao; Cui Jingzhen; Wu Kang; Hamilton, David

    2010-01-01

    A novel photodegradable polyethylene-boron-goethite (PE-B-goethite) composite film was prepared by embedding the boron-doped goethite into the commercial polyethylene. The goethite catalyst was modified by boron in order to improve its photocatalytic efficiency under the ultraviolet and visible light irradiation. Solid-phase photocatalytic degradation of the PE-B-goethite composite film was carried out in an ambient air at room temperature under ultraviolet and visible light irradiation. The properties of composite films were compared with those of the pure PE films and the PE-goethite composite films through performing weight loss monitoring, scanning electron microscope (SEM) analysis, FT-IR spectroscopy and X-ray photoelectron spectroscopy (XPS). The photo-induced degradation of PE-B-goethite composite films was higher than that of the pure PE films and the PE-goethite composite films under the UV-irradiation, while there has been little change under the visible light irradiation. The weight loss of the PE-B-goethite (0.4 wt.%) composite film reached 12.6% under the UV-irradiation for 300 h. The photocatalytic degradation mechanism of the composite films was briefly discussed.

  11. Persistent luminescence and thermoluminescence of UV/VIS -irradiated SrAl2O4: Eu2+, Dy3+ phosphor

    International Nuclear Information System (INIS)

    Pereyda-Pierre, C.; Meléndrez, R.; García, R.; Pedroza-Montero, M.; Barboza-Flores, M.

    2011-01-01

    The persistent luminescence and thermoluminescence properties of SrAl 2 O 4 : Eu 2+ , Dy 3+ phosphors excited with UV–VIS light in the 200–500 nm region were investigated. The thermoluminescence glow curve was found to be composed of peaks around 70, 125 and 245 °C. The persistent luminescence and thermoluminescence excitation spectra exhibited a broad band around 300–500 nm centered at 400 and 420 nm respectively. A linear behavior of the integrated thermoluminescence intensity and persistent luminescence versus irradiation time was found for the first 60 s. The charge detrapping from the 70 °C trapping levels was the major contributor to the observed persistent luminescence at room temperature. The SrAl 2 O 4 : Eu 2+ , Dy 3+ phosphors have suitable properties to be applied as storage and persistent luminescence UV–VIS irradiation dose phosphor. -- Highlights: ► SrAl 2 O 4 :Eu 2+ , Dy 3+ persistent luminescence and thermoluminescence was measured. ► The phosphor was irradiated with UV–VIS photons in the 200–500 nm wavelength range. ► SrAl 2 O 4 :Eu 2+ , Dy 3+ behaves adequately as persistent and storage UV–VIS dosimeter. ► The persistent luminescence dosimetry does not require heat or light stimulation.

  12. Retrieving simulated volcanic, desert dust and sea-salt particle properties from two/three-component particle mixtures using UV-VIS polarization lidar and T matrix

    Directory of Open Access Journals (Sweden)

    G. David

    2013-07-01

    Full Text Available During transport by advection, atmospheric nonspherical particles, such as volcanic ash, desert dust or sea-salt particles experience several chemical and physical processes, leading to a complex vertical atmospheric layering at remote sites where intrusion episodes occur. In this paper, a new methodology is proposed to analyse this complex vertical layering in the case of a two/three-component particle external mixtures. This methodology relies on an analysis of the spectral and polarization properties of the light backscattered by atmospheric particles. It is based on combining a sensitive and accurate UV-VIS polarization lidar experiment with T-matrix numerical simulations and air mass back trajectories. The Lyon UV-VIS polarization lidar is used to efficiently partition the particle mixture into its nonspherical components, while the T-matrix method is used for simulating the backscattering and depolarization properties of nonspherical volcanic ash, desert dust and sea-salt particles. It is shown that the particle mixtures' depolarization ratio δ p differs from the nonspherical particles' depolarization ratio δns due to the presence of spherical particles in the mixture. Hence, after identifying a tracer for nonspherical particles, particle backscattering coefficients specific to each nonspherical component can be retrieved in a two-component external mixture. For three-component mixtures, the spectral properties of light must in addition be exploited by using a dual-wavelength polarization lidar. Hence, for the first time, in a three-component external mixture, the nonsphericity of each particle is taken into account in a so-called 2β + 2δ formalism. Applications of this new methodology are then demonstrated in two case studies carried out in Lyon, France, related to the mixing of Eyjafjallajökull volcanic ash with sulfate particles (case of a two-component mixture and to the mixing of dust with sea-salt and water-soluble particles

  13. Characterization of phenolics by LC-UV/vis, LC-MS/MS and sugars by GC in Melicoccus bijugatus Jacq. 'Montgomery' fruits.

    Science.gov (United States)

    Bystrom, Laura M; Lewis, Betty A; Brown, Dan L; Rodriguez, Eloy; Obendorf, Ralph L

    2008-12-15

    Fruits of the native South American tree Melicoccus bijugatus Jacq. (Sapindaceae) are consumed for both dietary and medicinal purposes, but limited information is available about the phytochemistry and health value of M. bijugatus fruits. Fruit tissues of the Florida Montgomery cultivar were assessed for sugars, using gas chromatography, and for total phenolics, using UV spectroscopy. Reverse phase high performance liquid chromatography (HPLC) fingerprints of crude methanolic pulp, embryo and seed coat extracts were obtained at 280 nm. Phenolics were characterised by both HPLC UV/vis analysis and HPLC electrospray ionization tandem mass spectrometry. Major sugars detected in the pulp and embryo extracts were sucrose, followed by glucose and fructose. The glucose:fructose ratio was 1:1 in the pulp and 0.1:1 in the embryo. Total phenolic concentrations of the fruit tissues were in the order: seed coat > embryo > pulp. Phenolic acids were identified mostly in pulp tissues. Phenolic acids, flavonoids, procyanidins and catechins were identified in embryo tissues, and higher molecular weight procyanidins were identified in seed coat tissues. This study provides new information about the phytochemistry and the potential health value of the Montgomery cultivar M. bijugatus fruit tissues.

  14. DETERMINAÇÃO DE ENXOFRE EM SHAMPOO POR ESPECTROFOTOMETRIA UV-VIS: AVALIAÇÃO DE MÉTODOS DE PREPARO DE AMOSTRAS

    Directory of Open Access Journals (Sweden)

    Natalia J. Bielemann

    Full Text Available Dry ashing, dissolution in aqueous medium or wet digestion methods were evaluated for sample preparation of shampoo for the subsequent indirect determination of sulfur by UV-Vis spectrophotometry. Among the sample preparation methods evaluated, microwave-assisted wet digestion using 7 mol L-1 HNO3 was the most suitable method for this purpose. Accuracy of the proposed method was evaluated by recovery test using standard solution, and the recovery was about 96%. Moreover, for comparison of results, S (as SO42- was also determined by ion chromatography, after microwave-assisted wet digestion using concentrated HNO3, and no significant difference was observed between the obtained results (according to the t-test for a 95% confidence level, p = 0.288. Relative standard deviations were always lower than 10% and the limit of detection was 0.007% w/v. Finally, the proposed method was applied for analysis of sixteen shampoos used to many types of hair, from different brands produced in Brazil, and the concentration of S ranged from 0.78 to 2.82% w/v.

  15. In situ analysis of proteins at high temperatures mediated by capillary-flow hydrothermal UV-vis spectrophotometer with a water-soluble chromogenic reagent.

    Science.gov (United States)

    Kawamura, Kunio; Nagayoshi, Hiroki; Yao, Toshio

    2010-05-14

    In situ monitoring of quantities, interactions, and conformations of proteins is essential for the study of biochemistry under hydrothermal environments and the analysis of hyperthermophilic organisms in natural hydrothermal systems on Earth. We have investigated the potential of a capillary-flow hydrothermal UV-vis spectrophotometer (CHUS) for performing in situ measurements of proteins and determining their behavior at extremely high temperatures, in combination with a chromogenic reagents probe, which interacts with the proteins. The spectral shift obtained using a combination of water-soluble porphyrin (TPPS) and bovine serum albumin (BSA) was the best among the spectral shifts obtained using different combinations of chromogenic reagents and proteins. The association behavior of TPPS with BSA was investigated in detail using CHUS at temperatures up to 175 degrees C and the association constant (K(ass)) of TPPS with BSA was successfully determined at temperatures up to 100 degrees C. The lnK(ass) values were inversely proportional to the T(-1) values in the temperature range 50-100 degrees C. These analyses showed for the first time that the decrease of association of TPPS with BSA is due to the conformational change, fragmentation, and/or denaturing of BSA rather than the decrease of the hydrophobic association between TPPS and BSA. This study conclusively demonstrates the usability of the CHUS system with a chromogenic reagent as an in situ detection and measurement system for thermostable proteins at extremely high temperatures. Copyright 2010 Elsevier B.V. All rights reserved.

  16. Ionic Liquid Dispersive Liquid-Liquid Microextraction Method for the Determination of Irinotecan, an Anticancer Drug, in Water and Urine Samples Using UV-Vis Spectrophotometry.

    Science.gov (United States)

    Uysal, Deniz; Karadaş, Cennet; Kara, Derya

    2017-05-01

    A new, simple, efficient, and environmentally friendly ionic liquid dispersive liquid-liquid microextraction method was developed for the determination of irinotecan, an anticancer drug, in water and urine samples using UV-Vis spectrophotometry. The ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate was used as the extraction solvent, and ethanol was used as the disperser solvent. The main parameters affecting the extraction efficiency, including sample pH, volume of the ionic liquid, choice of the dispersive solvent and its volume, concentration of NaCl, and extraction and centrifugation times, were investigated and optimized. The effect of interfering species on the recovery of irinotecan was also examined. Under optimal conditions, the LOD (3σ) was 48.7 μg/L without any preconcentration. Because the urine sample was diluted 10-fold, the LOD for urine would be 487 μg/L. However, this could be improved 16-fold if preconcentration using a 40 mL aliquot of the sample is used. The proposed method was successfully applied to the determination of irinotecan in tap water, river water, and urine samples spiked with 10.20 mg/L for the water samples and 8.32 mg/L for the urine sample. The average recovery values of irinotecan determined were 99.1% for tap water, 109.4% for river water, and 96.1% for urine.

  17. New design of experiment combined with UV-Vis spectroscopy for extraction and estimation of polyphenols from Basil seeds, Red seeds, Sesame seeds and Ajwan seeds

    Science.gov (United States)

    Mabood, Fazal; Gilani, Syed Abdullah; Hussain, Javid; Alshidani, Sulaiman; Alghawi, Said; Albroumi, Mohammed; Alameri, Saif; Jabeen, Farah; Hussain, Zahid; Al-Harrasi, Ahmed; Al Abri, Zahra K. M.; Farooq, Saima; Naureen, Zakira; Hamaed, Ahmad; Rasul Jan, M.; Shah, Jasmin

    2017-05-01

    New experimental designs for the extraction of polyphenols from different seeds including Basil seed, Red seed, Sesame seeds and Ajwan seeds were investigated. Four variables the concentration and volume of methanol and NaOH solutions as well as the temperature and time of extraction were varied to see their effect on total phenol extraction. The temperature was varied in the range from 25 °C to 200 °C while the time in the range from 30 to 200 minutes. Response surface methodology was used to optimize the extraction parameters. The estimation of polyphenols was measured through phenols reduction UV-Vis spectroscopic method of phosphotungstic-phosphomolybdic acids (Folin-Ciocalteu's reagent). Calibration curve was made by using tannic acid as a polyphenols standard in the concentration range from 0.1 to 10 ppm. The regression line obtained shows the value of correlation coefficient i.e. R = 0.930 and Root mean square error of cross validation (RMSEC) value of 0.0654. The Basil seeds were found containing the highest amount of total phenols i.e. 785.76 mg/100 g. While the Sesame seeds having the least amount i.e. 33.08 mg/100 g. The Ajwan seeds and the Red seeds are containing the medium amounts i.e. 379 mg/100 g and 220.54 mg/100 g respectively.

  18. Self-assembled organic monolayers on gold nanoparticles: A study by sum-frequency generation combined with UV-vis spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Humbert, C. [LURE, CNRS-UMR 130, Centre Universitaire Paris-Sud, Ba-hat t. 209D, B.P. 34, 91898 Orsay Cedex (France) and Laboratoire de Spectroscopie Moleculaire de Surface, University of Namur, 61 Rue de Bruxelles, B-5000 Namur (Belgium)]. E-mail: christophe.humbert@fundp.ac.be; Busson, B. [LURE, CNRS-UMR 130, Centre Universitaire Paris-Sud, Ba-hat t. 209D, B.P. 34, 91898 Orsay Cedex (France); Abid, J.-P. [Ecole Polytechnique Federale de Lausanne, Laboratoire d' Electrochimie Physique et Analytique, CH-1015 Lausanne (Switzerland); Six, C. [LURE, CNRS-UMR 130, Centre Universitaire Paris-Sud, Ba-hat t. 209D, B.P. 34, 91898 Orsay Cedex (France); Girault, H.H. [Ecole Polytechnique Federale de Lausanne, Laboratoire d' Electrochimie Physique et Analytique, CH-1015 Lausanne (Switzerland); Tadjeddine, A. [LURE, CNRS-UMR 130, Centre Universitaire Paris-Sud, Ba-hat t. 209D, B.P. 34, 91898 Orsay Cedex (France)

    2005-05-20

    We use sum-frequency generation spectroscopy (SFG) in the infrared 2800-3000 cm{sup -1} spectral range and UV-vis spectroscopy (transmission) in the 450-650 nm spectral range in order to characterize vibrational and electronic properties of various interfaces composed of organic monolayers adsorbed on gold nanoparticles (AuNPs) with 19 nm average diameter. SFG signal is observed for AuNPs films deposited on glass substrates using the following silane intermediates: 3-(aminopropyl) triethoxysilane and 3-(mercaptopropyl) trimethoxysilane. The density of AuNPs and their aggregates are measured with a scanning electron microscope. For the samples showing a strong well-defined surface plasmon resonance (SPR), we also observe an enhancement of their non-linear optical properties. Furthermore, the SFG measurements show that 1-dodecanethiol films are rather well ordered on specific AuNPs substrates. In this way, the presence of the SFG signal, which comes from both the bulk electronic s-d interband transition and the vibrational states of the adsorbed molecules, depends on a SPR process. This phenomenon is evidenced on the AuNPs by the incident visible beam located at 532 nm, i.e. near the SPR energy maximum of these interfaces. These results open the door to experiments involving macromolecular and biological materials networks deposited on ultrathin metal electrodes in a controlled electrochemical environment.

  19. Solvatochromism and preferential solvation of 1,4-dihydroxy-2,3-dimethyl-9,10-anthraquinone by UV-vis absorption and laser-induced fluorescence measurements

    Science.gov (United States)

    Sasirekha, V.; Vanelle, P.; Terme, T.; Ramakrishnan, V.

    2008-12-01

    Solvation characteristics of 1,4-dihydroxy-2,3-dimethyl-9,10-anthraquinone ( 1) in pure and binary solvent mixtures have been studied by UV-vis absorption spectroscopy and laser-induced fluorescence techniques. The binary solvent mixtures used as CCl 4 (tetrachloromethane)-DMF ( N, N-dimethylformamide), AN (acetonitrile)-DMSO (dimethylsulfoxide), CHCl 3 (chloroform)-DMSO, CHCl 3-MeOH (methanol), and MeOH-DMSO. The longest wavelength band of 1 has been studied in pure solvents as well as in binary solvent mixtures as a function of the bulk mole fraction. The Vis absorption band maxima show an unusual blue shift with increasing solvent polarity. The emission maxima of 1 show changes with varying the pure solvents and the composition in the case of binary solvent mixtures. Non-ideal solvation characteristics are observed in all binary solvent mixtures. It has been observed that the quantity [ ν-(Xν+Xν)] serves as a measure of the extent of preferential solvation, where ν˜ and X are the position of band maximum in wavenumbers (cm -1) and the bulk mole fraction values, respectively. The preferential solvation parameters local mole fraction ( X2L), solvation index ( δs2), and exchange constant ( k12) are evaluated.

  20. Determination of chlorpropham (CIPC) residues, in the concrete flooring of potato stores, using quantitative (HPLC UV/VIS) and qualitative (GCMS) methods.

    Science.gov (United States)

    Douglas, Leisa; MacKinnon, Gillian; Cook, Gordon; Duncan, Harry; Briddon, Adrian; Seamark, Steven

    2018-03-01

    Isopropyl-N-(3-chlorophenyl) carbamate (CIPC, common name Chlorpropham) is commonly used for post-harvest sprout inhibition in stored potatoes. It is applied as a thermal fog which results in loss to the fabric of the store and the atmosphere. Recently, there have been concerns in the United Kingdom because of cross contamination of other crop commodities that were stored in buildings with a history of CIPC usage. This cross contamination may have occurred because of retained residues in the fabric of the stores. The retention of CIPC in concrete is poorly understood; therefore the requirement for a robust analytical method for the detection and quantification of CIPC in concrete is a critical first step in tackling this problem. A method using High-Performance Liquid Chromatography with ultraviolet detection (HPLC UV/VIS) was validated. CIPC recoveries at three concentration levels (0.4, 4.0 and 40.0 μg g -1 ) were in the range of 90.7-97.0% with relative standard deviations between 2.14 and 3.01%. The limits of detection and quantification were 0.03 and 0.1 μg g -1 , respectively. This study confirmed that CIPC was persistent in concrete to a depth of 4 cm, with >90% within the top 1 cm of the flooring. Copyright © 2017 Elsevier Ltd. All rights reserved.

  1. Feature Fusion of ICP-AES, UV-Vis and FT-MIR for Origin Traceability of Boletus edulis Mushrooms in Combination with Chemometrics.

    Science.gov (United States)

    Qi, Luming; Liu, Honggao; Li, Jieqing; Li, Tao; Wang, Yuanzhong

    2018-01-15

    Origin traceability is an important step to control the nutritional and pharmacological quality of food products. Boletus edulis mushroom is a well-known food resource in the world. Its nutritional and medicinal properties are drastically varied depending on geographical origins. In this study, three sensor systems (inductively coupled plasma atomic emission spectrophotometer (ICP-AES), ultraviolet-visible (UV-Vis) and Fourier transform mid-infrared spectroscopy (FT-MIR)) were applied for the origin traceability of 192 mushroom samples (caps and stipes) in combination with chemometrics. The difference between cap and stipe was clearly illustrated based on a single sensor technique, respectively. Feature variables from three instruments were used for origin traceability. Two supervised classification methods, partial least square discriminant analysis (FLS-DA) and grid search support vector machine (GS-SVM), were applied to develop mathematical models. Two steps (internal cross-validation and external prediction for unknown samples) were used to evaluate the performance of a classification model. The result is satisfactory with high accuracies ranging from 90.625% to 100%. These models also have an excellent generalization ability with the optimal parameters. Based on the combination of three sensory systems, our study provides a multi-sensory and comprehensive origin traceability of B. edulis mushrooms.

  2. New design of experiment combined with UV-Vis spectroscopy for extraction and estimation of polyphenols from Basil seeds, Red seeds, Sesame seeds and Ajwan seeds.

    Science.gov (United States)

    Mabood, Fazal; Gilani, Syed Abdullah; Hussain, Javid; Alshidani, Sulaiman; Alghawi, Said; Albroumi, Mohammed; Alameri, Saif; Jabeen, Farah; Hussain, Zahid; Al-Harrasi, Ahmed; Al Abri, Zahra K M; Farooq, Saima; Naureen, Zakira; Hamaed, Ahmad; Rasul Jan, M; Shah, Jasmin

    2017-05-05

    New experimental designs for the extraction of polyphenols from different seeds including Basil seed, Red seed, Sesame seeds and Ajwan seeds were investigated. Four variables the concentration and volume of methanol and NaOH solutions as well as the temperature and time of extraction were varied to see their effect on total phenol extraction. The temperature was varied in the range from 25°C to 200°C while the time in the range from 30 to 200minutes. Response surface methodology was used to optimize the extraction parameters. The estimation of polyphenols was measured through phenols reduction UV-Vis spectroscopic method of phosphotungstic-phosphomolybdic acids (Folin-Ciocalteu's reagent). Calibration curve was made by using tannic acid as a polyphenols standard in the concentration range from 0.1 to 10ppm. The regression line obtained shows the value of correlation coefficient i.e. R=0.930 and Root mean square error of cross validation (RMSEC) value of 0.0654. The Basil seeds were found containing the highest amount of total phenols i.e. 785.76mg/100g. While the Sesame seeds having the least amount i.e. 33.08mg/100g. The Ajwan seeds and the Red seeds are containing the medium amounts i.e. 379mg/100g and 220.54mg/100g respectively. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Feature Fusion of ICP-AES, UV-Vis and FT-MIR for Origin Traceability of Boletus edulis Mushrooms in Combination with Chemometrics

    Directory of Open Access Journals (Sweden)

    Luming Qi

    2018-01-01

    Full Text Available Origin traceability is an important step to control the nutritional and pharmacological quality of food products. Boletus edulis mushroom is a well-known food resource in the world. Its nutritional and medicinal properties are drastically varied depending on geographical origins. In this study, three sensor systems (inductively coupled plasma atomic emission spectrophotometer (ICP-AES, ultraviolet-visible (UV-Vis and Fourier transform mid-infrared spectroscopy (FT-MIR were applied for the origin traceability of 184 mushroom samples (caps and stipes in combination with chemometrics. The difference between cap and stipe was clearly illustrated based on a single sensor technique, respectively. Feature variables from three instruments were used for origin traceability. Two supervised classification methods, partial least square discriminant analysis (FLS-DA and grid search support vector machine (GS-SVM, were applied to develop mathematical models. Two steps (internal cross-validation and external prediction for unknown samples were used to evaluate the performance of a classification model. The result is satisfactory with high accuracies ranging from 90.625% to 100%. These models also have an excellent generalization ability with the optimal parameters. Based on the combination of three sensory systems, our study provides a multi-sensory and comprehensive origin traceability of B. edulis mushrooms.

  4. Online Monitoring of Water-Quality Anomaly in Water Distribution Systems Based on Probabilistic Principal Component Analysis by UV-Vis Absorption Spectroscopy

    Directory of Open Access Journals (Sweden)

    Dibo Hou

    2014-01-01

    Full Text Available This study proposes a probabilistic principal component analysis- (PPCA- based method for online monitoring of water-quality contaminant events by UV-Vis (ultraviolet-visible spectroscopy. The purpose of this method is to achieve fast and sound protection against accidental and intentional contaminate injection into the water distribution system. The method is achieved first by properly imposing a sliding window onto simultaneously updated online monitoring data collected by the automated spectrometer. The PPCA algorithm is then executed to simplify the large amount of spectrum data while maintaining the necessary spectral information to the largest extent. Finally, a monitoring chart extensively employed in fault diagnosis field methods is used here to search for potential anomaly events and to determine whether the current water-quality is normal or abnormal. A small-scale water-pipe distribution network is tested to detect water contamination events. The tests demonstrate that the PPCA-based online monitoring model can achieve satisfactory results under the ROC curve, which denotes a low false alarm rate and high probability of detecting water contamination events.

  5. A new method for the quantification of monosaccharides, uronic acids and oligosaccharides in partially hydrolyzed xylans by HPAEC-UV/VIS.

    Science.gov (United States)

    Lorenz, Dominic; Erasmy, Nicole; Akil, Youssef; Saake, Bodo

    2016-04-20

    A new method for the chemical characterization of xylans is presented, to overcome the difficulties in quantification of 4-O-methyl-α-D-glucuronic acid (meGlcA). In this regard, the hydrolysis behavior of xylans from beech and birch wood was investigated to obtain the optimum conditions for hydrolysis, using sulfuric acid. Due to varying linkage strengths and degradation, no general method for complete hydrolysis can be designed. Therefore, partial hydrolysis was applied, yielding monosaccharides and small meGlcA containing oligosaccharides. For a new method by HPAEC-UV/VIS, these samples were reductively aminated by 2-aminobenzoic acid. By quantification of monosaccharides and oligosaccharides, as well as comparison with borate-HPAEC and (13)C NMR-spectroscopy, we revealed that the concentrations meGlcA are significantly underestimated compared to conventional methods. The detected concentrations are 85.4% (beech) and 76.3% (birch) higher with the new procedure. Furthermore, the quantified concentrations of xylose were 9.3% (beech) and 6.5% (birch) higher by considering the unhydrolyzed oligosaccharides as well. Copyright © 2015 Elsevier Ltd. All rights reserved.

  6. Redox equilibrium of U4+/U3+ in molten NaCl-2CsCl by UV-Vis spectrophotometry and cyclic voltammetry

    International Nuclear Information System (INIS)

    Nagai, Takayuki; Uehara, Akihiro; Fujii, Toshiyuki; Shirai, Osamu; Yamana, Hajimu; Sato, Nobuaki

    2005-01-01

    In order to investigate the redox equilibrium of uranium ions in molten NaCl-2CsCl, UV-Vis absorption spectro-photometry measurements were performed for U 4+ and U 3+ in molten NaCl-2CsCl at 923 K under simultaneous electrolytic control of their ratio. Prominent absorption bands at 480 and 570 nm were assigned to U 3+ , and their molar absorptivities were determined to be 1,260±42 and 963±32 mol -1 ·l·cm -1 respectively. From the dependence of the rest potential of the melt on the spectrophotometrically determined ratio of [U 4+ ]/[U 3+ ], the standard redox potential of the couple U 4+ /U 3+ at 923 K was determined to be -1.481±0.004 V vs. Cl 2 /Cl - . Cyclic voltammetry measurements were carried out for the couple U 4+ /U 3+ , and the results agreed well with this standard redox potential value. By the results of cyclic voltammetry, a temperature dependence of the standard redox potential was found to be -2.094+6.639 x 10 -4 T (T=823-923K). (author)

  7. Self-assembled organic monolayers on gold nanoparticles: A study by sum-frequency generation combined with UV-vis spectroscopy

    International Nuclear Information System (INIS)

    Humbert, C.; Busson, B.; Abid, J.-P.; Six, C.; Girault, H.H.; Tadjeddine, A.

    2005-01-01

    We use sum-frequency generation spectroscopy (SFG) in the infrared 2800-3000 cm -1 spectral range and UV-vis spectroscopy (transmission) in the 450-650 nm spectral range in order to characterize vibrational and electronic properties of various interfaces composed of organic monolayers adsorbed on gold nanoparticles (AuNPs) with 19 nm average diameter. SFG signal is observed for AuNPs films deposited on glass substrates using the following silane intermediates: 3-(aminopropyl) triethoxysilane and 3-(mercaptopropyl) trimethoxysilane. The density of AuNPs and their aggregates are measured with a scanning electron microscope. For the samples showing a strong well-defined surface plasmon resonance (SPR), we also observe an enhancement of their non-linear optical properties. Furthermore, the SFG measurements show that 1-dodecanethiol films are rather well ordered on specific AuNPs substrates. In this way, the presence of the SFG signal, which comes from both the bulk electronic s-d interband transition and the vibrational states of the adsorbed molecules, depends on a SPR process. This phenomenon is evidenced on the AuNPs by the incident visible beam located at 532 nm, i.e. near the SPR energy maximum of these interfaces. These results open the door to experiments involving macromolecular and biological materials networks deposited on ultrathin metal electrodes in a controlled electrochemical environment

  8. Preparation of catalytically active, covalent α-polylysine-enzyme conjugates via UV/vis-quantifiable bis-aryl hydrazone bond formation.

    Science.gov (United States)

    Grotzky, Andrea; Manaka, Yuichi; Kojima, Taisuke; Walde, Peter

    2011-01-10

    Covalent UV/vis-quantifiable bis-aryl hydrazone bond formation was investigated for the preparation of conjugates between α-poly-d-lysine (PDL) and either α-chymotrypsin (α-CT) or horseradish peroxidase (HRP). PDL and the enzymes were first modified via free amino groups with the linking reagents succinimidyl 6-hydrazinonicotinate acetone hydrazone (S-HyNic, at pH 7.6) and succinimidyl 4-formylbenzoate (S-4FB, at pH 7.2), respectively. The modified PDL and enzymes were then conjugated at pH 4.7, whereby polymer chains carrying several enzymes were obtained. Kinetics of the bis-aryl hydrazone bond formation was investigated spectrophotometrically at 354 nm. Retention of the enzymatic activity after conjugate formation was confirmed by using the substrates N-succinimidyl-l-Ala-l-Ala-l-Pro-l-Phe-p-nitroanilide (for α-CT) and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt (ABTS, for HRP). Thus, not only a mild and efficient preparation and convenient quantification of a conjugate between the polycationic α-polylysine and enzymes could be shown, but also the complete preservation of the enzymatic activity.

  9. APPLICATION OF QuEChERS METHOD FOR THE DETERMINATION OF PHENYLUREA HERBICIDES IN BEETROOT BY HPLC WITH UV-VIS DETECTION

    Directory of Open Access Journals (Sweden)

    Magdalena Surma

    2015-02-01

    Full Text Available Phenylurea herbicides are an important group of herbicides utilized in weed control. They have been on sale since the 1950s and are still in common use throughout the world from pre- and post-emergence control of many annual and perennial broad-leaved weeds. The aim of this work was to evaluate the utility of the QuEChERS method for the determination of phenylurea pesticides (chlortoluron, isoproturon, linuron, metobromuron, metoxuron, monolinuron in beetroot by HPLC with UV/Vis detection. Different types of sorbents (PSA, C18, SAX and NH2 and solvents (hexane, ethyl acetate were applied. The obtained results showed that the best recovery ratios were received for the method with PSA and GCB sorbents and using acetonitrile as an extraction solvent with RSD lower than 15% for most compounds. The linearity of calibration curves was higher than 0.98 for all target analytes. The results show that the QuEChERS method can be successfully applied for the determination of phenylurea herbicides in beetroot.

  10. IR spectra and structure of glasses in the BaO-WO3-P2O5 system

    International Nuclear Information System (INIS)

    Miroshnichenko, O.Ya.; Mombelli, V.V.

    1979-01-01

    Studied are IR absorption spectra and determined are the main structural characteristics of tungstophosphate glasses of the BaO-WO 3 -P 2 O 5 system in all the area of glass formation. It is shown that the main structural components of their anion network are phosphate chains consisting of PO 4 tetrahedrons and tungstate chains consisting of WO 4 tetrahedrons and of WO 6 octahedrons. These chains are connected by P-O-W bridges into three-dimentional tungstophosphate network, where the ratio of phosphate and tungstate structural units and their polymerization degree change without limits depending on the glass composition. Analysis of concentration frequency dependence and spectral band intensity permit to clarify the effect of each component on the glass structure in all the area of glass formation of the triple system

  11. Ab initio and density functional force field studies on the IR spectra and structure of diazonium dicyanomethylide (diazodicyanomethane)

    Science.gov (United States)

    Georgieva, Miglena K.

    2004-03-01

    The structure of diazonium dicyanomethylide (diazodicyanomethane) +N 2-C(CN) 2-↔N 2C(CN) 2 has been studied on the basis of ab initio HF, MP2 and DFT BLYP force field calculations, as well as of literature IR spectra and X-ray diffraction structural data. The results have been compared with those obtained for a series of chemical relatives of the title compound, i.e. molecules, push-pull molecules, anions and zwitterions, containing α-dicyano or diazo fragments, and especially substituted ammonium dicyanomethylides and diazomethane +N 2-CH 2-↔N 2CH 2. It has been found on the basis of spectral, bond length, bond order and electric charge analyses that the diazonium (or carbanionic, left) canonical form is much more important for the title zwitterion, than the corresponding one for diazomethane. So, the title compound can be named (and considered as) both diazonium dicyanomethylide and dicyanodiazomethane.

  12. Optimized geometry, vibration (IR and Raman spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

    Directory of Open Access Journals (Sweden)

    Tamer Ömer

    2016-03-01

    Full Text Available The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT. The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

  13. Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra

    Science.gov (United States)

    Golovnev, Nicolay N.; Molokeev, Maxim S.; Lesnikov, Maxim K.; Sterkhova, Irina V.; Atuchin, Victor V.

    2017-12-01

    Three new salts of pefloxacin (PefH) with thiobarbituric (H2tba) and barbituric (H2ba) acids, pefloxacinium 2-thiobarbiturate trihydrate, PefH2(Htba)·3H2O (1), pefloxacinium 2-thiobarbiturate, PefH2(Htba) (2) and bis(pefloxacinium barbiturate) hydrate, (PefH2)2(Hba)2·2.56H2O (3) are synthesized and structurally characterized by the X-ray single-crystal diffraction. The structures of 1-3 contain intramolecular hydrogen bonds Csbnd H⋯F, Osbnd H⋯O. Intermolecular hydrogen bonds Nsbnd H⋯O and Osbnd H⋯O form a 2D plane network in 1. In 2 and 3, intermolecular hydrogen bonds Nsbnd H⋯O form the infinite chains. In 1-3, the Htba- and Hba- ions are connected with PefH2+ only by one intermolecular hydrogen bond Nsbnd H⋯O. In 2 and 3, two Htba- and Hba- ions are connected by two hydrogen bonds Nsbnd H⋯O. These pairs form infinite chains. All three structures are stabilized by the π-π interactions of the head-to-tail type between PefH2+ ions. Compounds 2 and 3 are characterized by powder XRD, TG-DSC and FT-IR.

  14. Spitzer IRS (8-30 micron) Spectra of Basaltic Asteroids 1459 Magnya and 956 Elisa: Mineralogy and Thermal Properties

    Science.gov (United States)

    Lim, Lucy F.; Emery, J. P.; Moskovitz, N. A.

    2009-01-01

    We report preliminary results from Spitzer IRS (Infrared Spectrograph) spectroscopy of 956 Elisa, 1459 Magnya, and other small basaltic asteroids with the Spitzer IRS. Program targets include members of the dynamical family of the unique large differentiated asteroid 4 Vesta ("Vestoids"), several outer-main-belt basaltic asteroids whose orbits exclude them from originating on 4 Vesta, and the basaltic near-Earth asteroid 4055 Magellan. The preliminary thermal model (STM) fit to the 5--35 micron spectrum of 956 Elisa gives a radius of 5.4 +/- 0.3 km and a subsolar- point temperature of 282.2 +/- 0.5 K. This temperature corresponds to eta approximately equals 1.06 +/- 0.02, which is substantially higher than the eta approximately equals 0.756 characteristic of large main-belt asteroids. Unlike 4 Vesta and other large asteroids, therefore, 956 Elisa has significant thermal inertia in its surface layer. The wavelength of the Christiansen feature (emissivity maximum near 9 micron), the positions and shapes of the narrow maxima (10 micron, 11 micron) within the broad 9--14 micron silicate band, and the 19--20 micron minimum are consistent with features found in the laboratory spectra of diogenites and of low-Ca pyroxenes of similar composition (Wo<5, En50-En75).

  15. DFT-assisted spectroscopic characterization of pyrazosulfuron-ethyl: FT-Raman, FTIR and UV-vis studies of a sulfonyl urea herbicide

    Science.gov (United States)

    Monicka, J. Clemy; James, C.

    2014-10-01

    Raman and IR spectra of pyrazosulfuron-ethyl have been reported here, and it is shown that the spectra has been fully interpreted in terms of assigning normal modes to the various spectral features by using density functional theory calculations. The Raman bands observed for PY in solid phase are characteristic for the carbonyl group, Csbnd C, Csbnd H and Nsbnd H stretching and deformation vibrations. The dimer structure of PY was optimized, including the Nsbnd H…N and Csbnd H…O intermolecular interactions. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity and charge delocalization have been analyzed using natural bond orbital analysis. Spectral analysis reveals the substantial effect of non-bonding interaction, conjugation and induction effects in the molecule which in turn influences the bioactivity of the compound. Red shifting of (∼94 cm-1) Nsbnd H stretching band substantiates the presence of strong Nsbnd H…N intramolecular hydrogen bonding in the molecule. The aromatic behavior of pyrimidine and pyrazole ring has been calculated using the HOMA method.

  16. Visible and Near-IR Reflectance Spectra of Smectite Acquired Under Dry Conditions for Interpretation of Martian Surface Mineralogy

    Science.gov (United States)

    Morris, Richard V.; Achilles, Cherie N; Archer, Paul D.; Graff, Trevor G.; Agresti, David G.; Ming, Douglas W; Golden, Dadi C.; Mertzman, Stanley A.

    2011-01-01

    Visible and near-IR (VNIR) spectra from the MEx OMEGA and the MRO CRISM hyper-spectral imaging instruments have spectral features associated with the H2O molecule and M OH functional groups (M = Mg, Fe, Al, and Si). Mineralogical assignments of martian spectral features are made on the basis of laboratory VNIR spectra, which were often acquired under ambient (humid) conditions. Smectites like nontronite, saponite, and montmorillionite have interlayer H2O that is exchangeable with their environment, and we have acquired smectite reflectance spectra under dry environmental conditions for interpretation of martian surface mineralogy. We also obtained chemical, Moessbauer (MB), powder X-ray diffraction (XRD), and thermogravimetric (TG) data to understand variations in spectral properties. VNIR spectra were recorded in humid lab air at 25-35C, in a dynamic dry N2 atmosphere (50-150 ppmv H2O) after exposing the smectite samples (5 nontronites, 3 montmorillionites, and 1 saponite) to that atmosphere for up to approximately l000 hr each at 25-35C, approximately 105C, and approximately 215C, and after re-exposure to humid lab air. Heating at 105C and 215C for approximately 1000 hr is taken as a surrogate for geologic time scales at lower temperatures. Upon exposure to dry N2, the position and intensity of spectral features associated with M-OH were relatively insensitive to the dry environment, and the spectral features associated with H2O (e.g., approximately 1.90 micrometers) decreased in intensity and are sometimes not detectable by the end of the 215C heating step. The position and intensity of H2O spectral features recovered upon re-exposure to lab air. XRD data show interlayer collapse for the nontronites and Namontmorillionites, with the interlayer remaining collapsed for the latter after re-exposure to lab air. The interlayer did not collapse for the saponite and Ca-montmorillionite. TG data show that the concentration of H2O derived from structural OH was invariant

  17. Application of a UV-Vis submersible probe for capturing changes in DOC concentrations across a mire complex during the snowmelt and summer periods

    Science.gov (United States)

    Avagyan, Armine; Runkle, Benjamin; Kutzbach, Lars

    2013-04-01

    An accurate quantification of dissolved organic carbon (DOC) is crucial for understanding changes in water resources under the influence of climate, land use and urbanization. However, the conventionally used methods do not allow high frequency in situ analyses in remote or hostile environments (e.g., industrial wastewater or during environmental high-flow events, such as snowmelt or floods). In particular, missing measurements during the snowmelt period in landscapes of the boreal region can lead to significant miscalculations in regional carbon budgets. Therefore, the aim of the study was to test the performance of a portable, submersible UV-Vis spectrophotometer (spectro::lyser, s::can Messtechnik GmbH, Austria) during the snowmelt period in a boreal mire-forest catchment, and to provide a conceptual understanding of the spatial and temporal dynamics of DOC concentrations during and after snowmelt. During 2011, water samples were collected from the near-pristine Ust-Pojeg mire complex in northwestern Russia (61° 56'N, 50° 13'E). Sampling started during the spring snowmelt period and continued until late fall. The mire presented a mosaic of different landscape units. The mire consisted of minerogeous (fen), ombrogenous (bog), and transitional forest-mire (lagg) zones. Water samples were taken from the surface across the mire (22 points at 50-m intervals). DOC concentrations were analyzed directly at the study site using a portable, submersible UV-Vis spectrophotometer, which uses high-resolution absorbance measurements over the wavelength range 200-742.5 nm at 2.5-nm intervals as a proxy for DOC content. Because the DOC composition of fluids varies by site, a local calibration replaced the default settings of the spectro::lyser (Global Calibration) to enhance the accuracy of the measurements. To evaluate the local calibration and correct for drift, the same samples (n = 157) were additionally analyzed using the wet persulfate oxidation method (O

  18. Hydride generation coupled to microfunnel-assisted headspace liquid-phase microextraction for the determination of arsenic with UV-Vis spectrophotometry.

    Science.gov (United States)

    Hashemniaye-Torshizi, Reihaneh; Ashraf, Narges; Arbab-Zavar, Mohammad Hossein

    2014-12-01

    In this research, a microfunnel-assisted headspace liquid-phase microextraction technique has been used in combination with hydride generation to determine arsenic (As) by UV-Vis spectrophotometry. The method is based on the reduction of As to arsine (AsH3) in acidic media by sodium tetrahydroborate (NaBH4) followed by its subsequent reaction with silver diethyldithiocarbamate (AgDDC) to give an absorbing complex at 510 nm. The complexing reagent (AgDDC) has been dissolved in a 1:1 (by the volume ratio) mixture of chloroform/chlorobenzene microdroplet and exposed to the generated gaseous arsine via a reversed microfunnel in the headspace of the sample solution. Several operating parameters affecting the performance of the method have been examined and optimized. Acetonitrile solvent has been added to the working samples as a sensitivity enhancement agent. Under the optimized operating conditions, the detection limit has been measured to be 0.2 ng mL(-1) (based on 3sb/m criterion, n b = 8), and the calibration curve was linear in the range of 0.5-12 ng mL(-1). The relative standard deviation for eight replicate measurements was 1.9 %. Also, the effects of several potential interferences have been studied. The accuracy of the method was validated through the analysis of JR-1 geological standard reference material. The method has been successfully applied for the determination of arsenic in raw and spiked soft drink and water samples with the recoveries that ranged from 91 to 106 %.

  19. A series of sheet-structured alkali metal uranyl oxalate hydrates: structures and IR spectra

    International Nuclear Information System (INIS)

    Giesting, P.A.; Porter, N.J.; Burns, P.C.

    2006-01-01

    series. The infrared spectra of these materials collected at room temperature are also presented and compared with previous work. (orig.)

  20. A study of the composition of the products of laser-induced breakdown of hexogen, octogen, pentrite and trinitrotoluene using selected ion flow tube mass spectrometry and UV-Vis spectrometry

    Czech Academy of Sciences Publication Activity Database

    Sovová, Kristýna; Dryahina, Kseniya; Španěl, Patrik; Kyncl, M.; Civiš, Svatopluk

    2010-01-01

    Roč. 135, č. 5 (2010), s. 1106-1114 ISSN 0003-2654 R&D Projects: GA AV ČR IAAX00100903; GA ČR GA202/09/0800 Institutional research plan: CEZ:AV0Z40400503 Keywords : hexogen * UV-vis spectrometry * mass spectrometry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.913, year: 2010

  1. Effect of Molecular Guest Binding on the d-d Transitions of Ni2+ of CPO-27-Ni: A Combined UV-Vis, Resonant-Valence-to-Core X-ray Emission Spectroscopy, and Theoretical Study.

    Science.gov (United States)

    Gallo, Erik; Gorelov, Evgeny; Guda, Alexander A; Bugaev, Aram L; Bonino, Francesca; Borfecchia, Elisa; Ricchiardi, Gabriele; Gianolio, Diego; Chavan, Sachin; Lamberti, Carlo

    2017-12-04

    We used Ni K-edge resonant-valence-to-core X-ray emission spectroscopy (RVtC-XES, also referred to as direct RIXS), an element-selective bulk-sensitive synchrotron-based technique, to investigate the electronic structure of the CPO-27-Ni metal-organic framework (MOF) upon molecular adsorption of significant molecular probes: H 2 O, CO, H 2 S, and NO. We compare RVtC-XES with UV-vis spectroscopy, and we show that the element selectivity of RVtC-XES is of strategic significance to observe the full set of d-d excitations in Ni 2+ , which are partially overshadowed by the low-energy π-π* transitions of the Ni ligands in standard diffuse-reflectance UV-vis experiments. Our combined RVtC-XES/UV-vis approach provides access to the whole set of d-d excitations, allowing us a complete discussion of the changes undergone by the electronic configuration of the Ni 2+ sites hosted within the MOF upon molecular adsorption. The experimental data have been interpreted by multiplet ligand-field theory calculations based on Wannier orbitals. This study represents a step further in understanding the ability of the CPO-27-Ni MOFs in molecular sorption and separation applications.

  2. MID-INFRARED ATOMIC FINE-STRUCTURE EMISSION-LINE SPECTRA OF LUMINOUS INFRARED GALAXIES: SPITZER/IRS SPECTRA OF THE GOALS SAMPLE

    Energy Technology Data Exchange (ETDEWEB)

    Inami, H. [National Optical Astronomy Observatory, Tucson, AZ 85719 (United States); Armus, L.; Stierwalt, S.; Díaz-Santos, T.; Surace, J.; Howell, J.; Marshall, J. [Spitzer Science Center, California Institute of Technology, CA 91125 (United States); Charmandaris, V. [Department of Physics and Institute of Theoretical and Computational Physics, University of Crete, GR-71003 Heraklion (Greece); Groves, B. [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany); Kewley, L. [Research School of Astronomy and Astrophysics, The Australian National University, Cotter Road, Weston Creek, ACT 2611 (Australia); Petric, A. [Department of Astronomy, California Institute of Technology, MS 320-47, Pasadena, CA 91125 (United States); Rich, J. [The Observatories, Carnegie Institute of Washington, 813 Santa Barbara Street, Pasadena, CA 91101 (United States); Haan, S. [CSIRO Astronomy and Space Science, Marsfield, NSW 2122 (Australia); Evans, A. S. [Department of Astronomy, University of Virginia, P.O. Box 400325, Charlottesville, VA 22904 (United States); Mazzarella, J.; Lord, S. [Infrared Processing and Analysis Center, MS 100-22, California Institute of Technology, Pasadena, CA 91125 (United States); Appleton, P. [NASA Herschel Science Center, 770 South Wilson Avenue, Pasadena, CA 91125 (United States); Spoon, H. [Astronomy Department, Cornell University, Ithaca, NY 14853 (United States); Frayer, D. [National Radio Astronomy Observatory, P.O. Box 2, Green Bank, WV 24944 (United States); Matsuhara, H., E-mail: inami@noao.edu [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency (Japan); and others

    2013-11-10

    , suggesting the possibility of a compact energy source and stratified interstellar medium in their nuclei. We confirm a strong correlation between the sum of the [Ne II]{sub 12.8{sub μm}} and [Ne III]{sub 15.5{sub μm}} emission, as well as [S III]{sub 33.5{sub μm}}, with both the infrared luminosity and the 24 μm warm dust emission measured from the spectra, consistent with all three lines tracing ongoing star formation. Finally, we find no correlation between the hardness of the radiation field or the emission-line width and the ratio of the total infrared to 8 μm emission (IR8), a measure of the strength of the starburst and the distance of the LIRGs from the star-forming main sequence. This may be a function of the fact that the infrared luminosity and the mid-infrared fine-structure lines are sensitive to different timescales over the starburst, or that IR8 is more sensitive to the geometry of the region emitting the warm dust than the radiation field producing the H II region emission.

  3. Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

    Science.gov (United States)

    Weinstock, B André; Guiney, Linda M; Loose, Christopher

    2012-11-01

    We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

  4. Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra.

    Science.gov (United States)

    Lee, Christopher M; Kubicki, James D; Fan, Bingxin; Zhong, Linghao; Jarvis, Michael C; Kim, Seong H

    2015-12-10

    Hydrogen bonds play critical roles in noncovalent directional interactions determining the crystal structure of cellulose. Although diffraction studies accurately determined the coordinates of carbon and oxygen atoms in crystalline cellulose, the structural information on hydrogen atoms involved in hydrogen-bonding is still elusive. This could be complemented by vibrational spectroscopy; but the assignment of the OH stretch peaks has been controversial. In this study, we performed calculations using density functional theory with dispersion corrections (DFT-D2) for the cellulose Iβ crystal lattices with the experimentally determined carbon and oxygen coordinates. DFT-D2 calculations revealed that the OH stretch vibrations of cellulose are highly coupled and delocalized through intra- and interchain hydrogen bonds involving all OH groups in the crystal. Additionally, molecular dynamics (MD) simulations of a single cellulose microfibril showed that the conformations of OH groups exposed at the microfibril surface are not well-defined. Comparison of the computation results with the experimentally determined IR dichroism of uniaxially aligned cellulose microfibrils and the peak positions of various cellulose crystals allowed unambiguous identification of OH stretch modes observed in the vibrational spectra of cellulose.

  5. The use of UV, FT-IR and Raman spectra for the identification of the newest penem analogs: solutions based on mathematic procedure and the density functional theory.

    Science.gov (United States)

    Cielecka-Piontek, J; Lewandowska, K; Barszcz, B; Paczkowska, M

    2013-02-15

    The application of ultraviolet, FT-IR and Raman spectra was proposed for identification studies of the newest penem analogs (doripenem, biapenem and faropenem). An identification of the newest penem analogs based on their separation from related substances was achieved after the application of first derivative of direct spectra in ultraviolet which permitted elimination of overlapping effects. A combination of experimental and theoretical studies was performed for analyzing the structure and vibrational spectra (FT-IR and Raman spectra) of doripenem, biapenem and faropenem. The calculations were conducted using the density functional theory with the B3LYP hybrid functional and 6-31G(d,p) basis set. The confirmation of the applicability of the DFT methodology for interpretation of vibrational IR and Raman spectra of the newest penem analogs contributed to determination of changes of vibrations in the area of the most labile bonds. By employing the theoretical approach it was possible to eliminate necessity of using reference standards which - considering the instability of penem analogs - require that correction coefficients are factored in. Copyright © 2012 Elsevier B.V. All rights reserved.

  6. Reactions of laser-ablated Co, Rh, and Ir with CO: Infrared spectra and density functional calculations of the metal carbonyl molecules, cations and anions in solid neon

    International Nuclear Information System (INIS)

    Zhou, M.; Andrews, L.

    1999-01-01

    Laser ablation produces metal atoms, cations, and electrons for reaction with CO during condensation in excess neon at 4 K. Infrared spectra are observed for the metal carbonyls, cations, and anions, which are identified from isotopic shifts ( 13 CO, C 18 O) and splittings using mixed isotopic precursors. Density functional calculations with pseudopotentials for Rh and Ir predict the observed carbonyl stretching frequencies within 1--2%. This characterization of the simple RhCO + , RhCO, and RhCO - (and Ir) species over a 350 cm -1 range provides a scale for comparison of larger catalytically active Rh and Ir carbonyl complexes in solution and on surfaces to estimate charge on the metal center. This work provides the first spectroscopic characterization of Rh and Ir carbonyl cations and anions except for the stable tetracarbonyl anions in solution

  7. Modified Fe{sub 3}O{sub 4}- hydroxyapatite nanocomposites as heterogeneous catalysts in three UV, Vis and Fenton like degradation systems

    Energy Technology Data Exchange (ETDEWEB)

    Valizadeh, S., E-mail: valizadehsolmaz@yahoo.com; Rasoulifard, M.H., E-mail: m_h_rasoulifard@znu.ac.ir; Dorraji, M.S. Seyed, E-mail: dorraji@znu.ac.ir

    2014-11-15

    Graphical abstract: - Highlights: • Photocatalytic degradation of dye by Ag modified HAP under visible light. • Study of Fenton like degradation of dye by transition metal ions modified HAP. • Comparison of catalytic systems according to Langmuir-Hinshelwood kinetic expression. - Abstract: The magnetite-hydroxyapatite (M-HAP) nanocomposites were prepared by a chemical co- precipitation procedure and characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM) and diffuse reflectance spectra (DRS). The ability of the synthesized catalyst for photocatalytic degradation of Acid Blue 25 (AB25), as an organic dye, under UV irradiation was studied. The catalyst was modified employing transition metals (Mn, Fe, Co, Ni, Cu and Zn) trying to improve the catalytic performance of HAP in absence of UV irradiation and in the presence of hydrogen peroxide i.e. a Fenton like reaction. The best results obtained for Cu and Co modified M-HAPs and the effect of operational parameters such pH, amount of catalyst and hydrogen peroxide concentration was studied. In order to investigate the performance of HAP based photocatalyst in visible light region, M-HAP was modified with silver ions. At the end, Langmuir-Hinshelwood kinetic expression used to evaluate and compare the catalytic systems. The strongest degradation activity was observed for Ag-M-HAP/Vis system because of Ag{sub 3}PO{sub 4} formation. Apparent reaction rate constant (K{sub app}) by Ag-M-HAP/Vis was 63, 36 and 19 times faster than Cu-M-HAP(II)/H{sub 2}O{sub 2}, Co-M-HAP(II)/H{sub 2}O{sub 2} and M-HAP (I)/UV systems, respectively.

  8. LO-TO splittings, effective charges and interactions in electro-optic meta-nitroaniline crystal as studied by polarized IR reflection and transmission spectra

    Science.gov (United States)

    Szostak, M. M.; Le Calvé, N.; Romain, F.; Pasquier, B.

    1994-10-01

    The polarized IR reflection spectra of the meta-nitroaniline ( m-NA) single crystal along the a, b and c crystallographic axes as well as the b and c polarized transmission spectra have been measured in the 100-400 cm -1 region. The LO-TO splitting values have been calculated from the reflection spectra by fitting them with the four parameter dielectric function. The dipole moment derivatives, relevant to dynamic effective charges, of the vibrations have also been calculated and used to check the applicability of the oriented gas model (OGM) to reflection spectra. The discrepancies from the OGM have been discussed in terms of vibronic couplings, weak hydrogen bondings (HB) and intramolecular charge transfer.

  9. Thermodynamic Modeling of Poorly Complexing Metals in Concentrated Electrolyte Solutions: An X-Ray Absorption and UV-Vis Spectroscopic Study of Ni(II) in the NiCl2-MgCl2-H2O System

    Science.gov (United States)

    Zhang, Ning; Brugger, Joël; Etschmann, Barbara; Ngothai, Yung; Zeng, Dewen

    2015-01-01

    Knowledge of the structure and speciation of aqueous Ni(II)-chloride complexes is important for understanding Ni behavior in hydrometallurgical extraction. The effect of concentration on the first-shell structure of Ni(II) in aqueous NiCl2 and NiCl2-MgCl2 solutions was investigated by Ni K edge X-ray absorption (XAS) and UV-Vis spectroscopy at ambient conditions. Both techniques show that no large structural change (e.g., transition from octahedral to tetrahedral-like configuration) occurs. Both methods confirm that the Ni(II) aqua ion (with six coordinated water molecules at R Ni-O = 2.07(2) Å) is the dominant species over the whole NiCl2 concentration range. However, XANES, EXAFS and UV-Vis data show subtle changes at high salinity (> 2 mol∙kg-1 NiCl2), which are consistent with the formation of small amounts of the NiCl+ complex (up to 0.44(23) Cl at a Ni-Cl distance of 2.35(2) Å in 5.05 mol∙kg-1 NiCl2) in the pure NiCl2 solutions. At high Cl:Ni ratio in the NiCl2-MgCl2-H2O solutions, small amounts of [NiCl2]0 are also present. We developed a speciation-based mixed-solvent electrolyte (MSE) model to describe activity-composition relationships in NiCl2-MgCl2-H2O solutions, and at the same time predict Ni(II) speciation that is consistent with our XAS and UV-Vis data and with existing literature data up to the solubility limit, resolving a long-standing uncertainty about the role of chloride complexing in this system. PMID:25885410

  10. Binuclear Pt-Tl bonded complex with square pyramidal coordination around Pt: a combined multinuclear NMR, EXAFS, UV-Vis, and DFT/TDDFT study in dimethylsulfoxide solution.

    Science.gov (United States)

    Purgel, Mihály; Maliarik, Mikhail; Glaser, Julius; Platas-Iglesias, Carlos; Persson, Ingmar; Tóth, Imre

    2011-07-04

    The structure and bonding of a new Pt-Tl bonded complex formed in dimethylsulfoxide (dmso), (CN)(4)Pt-Tl(dmso)(5)(+), have been studied by multinuclear NMR and UV-vis spectroscopies, and EXAFS measurements in combination with density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations. This complex is formed following the equilibrium reaction Pt(CN)(4)(2-) + Tl(dmso)(6)(3+) ⇆ (CN)(4)Pt-Tl(dmso)(5)(+) + dmso. The stability constant of the Pt-Tl bonded species, as determined using (13)C NMR spectroscopy, amounts to log K = 2.9 ± 0.2. The (NC)(4)Pt-Tl(dmso)(5)(+) species constitutes the first example of a Pt-Tl bonded cyanide complex in which the sixth coordination position around Pt (in trans with respect to the Tl atom) is not occupied. The spectral parameters confirm the formation of the metal-metal bond, but differ substantially from those measured earlier in aqueous solution for complexes (CN)(5)Pt-Tl(CN)(n)(H(2)O)(x)(n-) (n = 0-3). The (205) Tl NMR chemical shift, δ = 75 ppm, is at extraordinary high field, while spin-spin coupling constant, (1)J(Pt-Tl) = 93 kHz, is the largest measured to date for a Pt-Tl bond in the absence of supporting bridging ligands. The absorption spectrum is dominated by two strong absorption bands in the UV region that are assigned to MMCT (Pt → Tl) and LMCT (dmso → Tl) bands, respectively, on the basis of MO and TDDFT calculations. The solution of the complex has a bright yellow color as a result of a shoulder present on the low energy side of the band at 355 nm. The geometry of the (CN)(4)Pt-Tl core can be elucidated from NMR data, but the particular stoichiometry and structure involving the dmso ligands are established by using Tl and Pt L(III)-edge EXAFS measurements. The Pt-Tl bond distance is 2.67(1) Å, the Tl-O bond distance is 2.282(6) Å, and the Pt-C-N entity is linear with Pt-C and Pt···N distances amounting to 1.969(6) and 3.096(6) Å, respectively. Geometry optimizations on

  11. Precipitação seletiva de tamanhos em nanopartículas semicondutoras coloidais de CdTe e CdSe: um estudo por espectroscopia UV-VIS

    Directory of Open Access Journals (Sweden)

    Lívia Cristina de Souza Viol

    2011-01-01

    Full Text Available The post-preparative size-selective precipitation technique was applied in CdTe and CdSe semiconductor nanocrystals prepared via colloidal route in water. The synthesis of CdTe and CdSe nanoparticles and the effect of the post-preparative size-selective precipitation have been characterized mainly by mean of ultraviolet and visible absorption spectroscopy (UV-Vis. It was demonstrated that the size-selective precipitation are able to isolate particles of different sizes and purify the nanoparticles as well.

  12. XPS Spectra Analysis of Ti2+, Ti3+ Ions and Dye Photodegradation Evaluation of Titania-Silica Mixed Oxide Nanoparticles

    Science.gov (United States)

    Chinh, Vu Duc; Broggi, Alessandra; Di Palma, Luca; Scarsella, Marco; Speranza, Giorgio; Vilardi, Giorgio; Thang, Pham Nam

    2018-04-01

    TiO2-SiO2 mixed oxides have been prepared by the sol-gel technique from tetrabutyl orthotitanate and tetraethyl orthosilicate. The prepared materials were characterized by x-ray diffraction, scanning electron microscopy, energy dispersive x-ray spectroscopy, nitrogen physisorption, Fourier-transform infrared spectroscopy (FT-IR) and x-ray photoelectron spectroscopy (XPS). The results indicate that the TiO2-SiO2 mixed oxides have a large surface area and a nanoscale size. FT-IR spectra show that Ti atoms are bonded to silica by oxygen bridging atoms in Ti-O-Si bonds. The titanium valence states in TiO2-SiO2 mixed oxides were investigated by XPS, and their spectra report the presence of Ti2+ and Ti3+ cations for high silica concentration, suggesting the formation of oxygen vacancies. The photocatalytic activity of the prepared materials has been evaluated for the photodegradation of methylene blue (MB). The mixed oxides were activated by means of a UV light source, and the concentration of MB was monitored by UV-Vis spectroscopy. The synthesized TiO2-SiO2 shows significantly higher MB removal efficiency in comparison with that of the commercial TiO2 Degussa, P25.

  13. FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures

    Science.gov (United States)

    Alcolea Palafox, M.; Kattan, D.; Afseth, N. K.

    2018-04-01

    A theoretical and experimental vibrational study of the anti-HIV d4T (stavudine or Zerit) nucleoside analogue was carried out. The predicted spectra in the three most stable conformers in the biological active anti-form of the isolated state were compared. Comparison of the conformers with those of the natural nucleoside thymidine was carried out. The calculated spectra were scaled by using different scaling procedures and three DFT methods. The TLSE procedure leads to the lowest error and is thus recommended for scaling. With the population of these conformers the IR gas-phase spectra were predicted. The crystal unit cell of the different polymorphism forms of d4T were simulated through dimer forms by using DFT methods. The scaled spectra of these dimer forms were compared. The FT-IR spectrum was recorded in the solid state in the 400-4000 cm-1 range. The respective vibrational bands were analyzed and assigned to different normal modes of vibration by comparison with the scaled vibrational values of the different dimer forms. Through this comparison, the polymorphous form of the solid state sample was identified. The study indicates that d4T exist only in the ketonic form in the solid state. The results obtained were in agreement with those determined in related anti-HIV nucleoside analogues.

  14. On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System

    Science.gov (United States)

    Ferguson, Frank T.; Johnson, Natasha M.; Nuth, Joseph A., III

    2015-01-01

    One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the high-resolution transmission molecular absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

  15. The investigation of hydrogens bonds between sulphur-bearing heterocyclic and proton-donor compounds by IR absorption spectra

    International Nuclear Information System (INIS)

    Narziev, B.N.; Nurulloev, M.; Makhkambaev, D.

    1982-01-01

    In this article the results of intermolecular interaction study of sulfur-containing heterocyclic (thiophene, thiophane) and proton-donar (water, alcohol, carbonic acids, chlorophon) molecules for measuring of IR spectrum absorption of protondonar compounds in soluted shape are presented

  16. On the use of spectra from portable Raman and ATR-IR instruments in synthesis route attribution of a chemical warfare agent by multivariate modeling.

    Science.gov (United States)

    Wiktelius, Daniel; Ahlinder, Linnea; Larsson, Andreas; Höjer Holmgren, Karin; Norlin, Rikard; Andersson, Per Ola

    2018-08-15

    Collecting data under field conditions for forensic investigations of chemical warfare agents calls for the use of portable instruments. In this study, a set of aged, crude preparations of sulfur mustard were characterized spectroscopically without any sample preparation using handheld Raman and portable IR instruments. The spectral data was used to construct Random Forest multivariate models for the attribution of test set samples to the synthetic method used for their production. Colored and fluorescent samples were included in the study, which made Raman spectroscopy challenging although fluorescence was diminished by using an excitation wavelength of 1064 nm. The predictive power of models constructed with IR or Raman data alone, as well as with combined data was investigated. Both techniques gave useful data for attribution. Model performance was enhanced when Raman and IR spectra were combined, allowing correct classification of 19/23 (83%) of test set spectra. The results demonstrate that data obtained with spectroscopy instruments amenable for field deployment can be useful in forensic studies of chemical warfare agents. Copyright © 2018 Elsevier B.V. All rights reserved.

  17. Retrieving CO concentrations from FT-IR spectra with nonmodeled interferences and fluctuating baselines using PCR model parameters

    DEFF Research Database (Denmark)

    Bak, J.

    2001-01-01

    It is demonstrated that good predictions of gas concentrations based on measured spectra can be made even if these spectra contain totally overlapping spectral features from nonidentified and non-modeled interfering compounds and fluctuating baselines. The prediction program (CONTOUR) is based...... solely on principal component regression (PCR) model parameters, CONTOUR consists of two smaller algorithms. The first of these is used to calculate pure component spectra based on the PCR model parameters at different concentrations. In the second algorithm, the calculated pure component spectra...... remains. The assumptions are that the background and analytical signals must be additive and that no accidental match between these signals takes place. The best results are obtained with the use of spectra with a high selectivity. The use of the program is demonstrated hg applying simple single...

  18. Research of electronic absorption spectra of benzazols derivatives by ab initio calculations

    Science.gov (United States)

    Irgibaeva, I. S.; Birimzhanova, D. A.; Barashkov, N. N.

    Using the method of density functional theory in approximating B3LYP with the basis set 6-31G* the computations of structures and UV-vis spectra (TDDFT method) of benzazols derivatives were performed. The comparison of estimated electron spectra with the observed ones was made indicating good agreement of theoretically obtained results with experiment. Moreover these compounds have distinctive spectral-luminescent properties (large stokes shift) because of intramolecular proton transfer in excited state.

  19. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

    Science.gov (United States)

    Suresh, S.; Gunasekaran, S.; Srinivasan, S.

    2015-03-01

    The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  20. Influence of TiO2 Nanocrystals Fabricating Dye-Sensitized Solar Cell on the Absorption Spectra of N719 Sensitizer

    Directory of Open Access Journals (Sweden)

    Puhong Wen

    2012-01-01

    Full Text Available The absorption spectra of N719 sensitizer anchored on the films prepared by TiO2 nanocrystals with different morphology and size were investigated for improving the performance of dye-sensitized solar cell (DSC. We find that the morphology and size of TiO2 nanocrystals can affect the UV-vis and FT-IR spectra of the sensitizer anchored on their surfaces. In particular, the low-energy metal-to-ligand charge-transfer transitions (MLCT band in the visible absorption spectra of N719 is strongly affected, and locations of these MLCT bands revealed larger differences. The results indicate that there is a red shift of MLCT band in the spectra obtained by using TiO2 nanocrystals with long morphology and large size compared to that in solution. And it produced a larger red-shift on the MLCT band after TiO2 nanocrystals with small size mixed with some long nanocrystals. Accordingly, the utilization rate to visible light is increased. This is a reason why the DSC prepared by using such film as a photoelectrode has better performance than before mixing.

  1. Detection of olive oil adulteration by low-field NMR relaxometry and UV-Vis spectroscopy upon mixing olive oil with various edible oils; Detección de la adulteración de aceite de oliva mediante relaxometría magnética nuclear de campo bajo y espectroscopía UV-Vis sobre mezcla de aceite de oliva con diversos aceites comestibles.

    Energy Technology Data Exchange (ETDEWEB)

    Ok, S.

    2017-07-01

    Adulteration of olive oil using unhealthy substitutes is considered a threat for public health. Low-field (LF) proton (1H) nuclear magnetic resonance (NMR) relaxometry and ultra-violet (UV) visible spectroscopy are used to detect adulteration of olive oil. Three different olive oil with different oleoyl acyl contents were mixed with almond, castor, corn, and sesame oils with three volumetric ratios, respectively. In addition, Arbequina olive oil was mixed with canola, flax, grape seed, peanut, soybean, and sunflower seed oils with three volumetric ratios. Transverse magnetization relaxation time (T2) curves were fitted with bi-exponential decaying functions. T2 times of each mixture of olive oils and castor oils, and olive oils and corn oils changed systematically as a function of volumetric ratio. To detect the adulteration in the mixtures with almond and sesame oils, both LF 1H NMR relaxometry and UV-Vis spectroscopy were needed, where UV-Vis-spectroscopy detected the adulteration qualitatively. In the mixtures of Arbequina olive oil and flax, peanut, soybean, and sunflower seed oils, both T21 and T22 values became longer systematically as the content of the olive oil was decreased. The unique UV-Vis maximum absorbance of flax oil at 320.0 nm shows the adulteration of olive oil qualitatively. [Spanish] La adulteración del aceite de oliva con sustituyentes menos saludables es una amenaza para la salud pública. En este trabajo, la detección de la adulteración del aceite de oliva se demuestra utilizando tanto relaxometría magnética nuclear de campo bajo (LF) de protones (1H) (RMN) y espectroscopía visible y ultra-violeta (UV). Tres muestras de aceites de oliva con diferentes contenidos en oleico se mezclaron con aceites de almendra, ricino, maíz y sésamo con tres relaciones volumétricas. Además, el de arbequina de California se mezcló con cánola, lino, semilla de uva, cacahuete, soja y aceites de girasol con tres relaciones volumétricas. Las curvas de

  2. FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: Vigabatrin

    Science.gov (United States)

    Edwin, Bismi; Joe, I. Hubert

    2013-10-01

    Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the Csbnd C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system.

  3. FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: vigabatrin.

    Science.gov (United States)

    Edwin, Bismi; Joe, I Hubert

    2013-10-01

    Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the C-C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system. Copyright © 2013 Elsevier B.V. All rights reserved.

  4. Spectra calculations in central and wing regions of CO2 IR bands between 10 and 20 μm. III: atmospheric emission spectra

    International Nuclear Information System (INIS)

    Niro, F.; Clarmann, T. von; Jucks, K.; Hartmann, J.-M.

    2005-01-01

    A theoretical model for the prediction of CO 2 absorption in both central and wing regions of infrared absorption bands was presented in the companion paper I. It correctly accounts for line-mixing effects and was validated by comparisons with laboratory spectra in the 600-1000 cm -1 region. This quality was confirmed using atmospheric transmissions measured by solar occultation experiments in the second paper. The present work completes these studies by now considering atmospheric emission in the 10-20 μm range. Comparisons are made between computed atmospheric radiances and measurements obtained using four different Fourier transform experiments collecting spectra for nadir, up-looking, as well as limb (from balloon and satellite) geometries. Our results confirm that using a Voigt model can lead to very large errors that affect the spectrum more than 300 cm -1 away from the center of the CO 2 ν 2 band. They also demonstrate the capability of our model to represent accurately the radiances in the entire region for a variety of atmospheric paths. This success opens interesting perspectives for the sounding of pressure and temperature profiles, particularly at low altitudes. Another benefit of the quality of the model should be an increased accuracy in the retrieval of atmospheric state parameters from broad features in the measured spectra (clouds, aerosols, heavy trace gases)

  5. Parallel β-sheet vibrational couplings revealed by 2D IR spectroscopy of an isotopically labeled macrocycle: quantitative benchmark for the interpretation of amyloid and protein infrared spectra.

    Science.gov (United States)

    Woys, Ann Marie; Almeida, Aaron M; Wang, Lu; Chiu, Chi-Cheng; McGovern, Michael; de Pablo, Juan J; Skinner, James L; Gellman, Samuel H; Zanni, Martin T

    2012-11-21

    Infrared spectroscopy is playing an important role in the elucidation of amyloid fiber formation, but the coupling models that link spectra to structure are not well tested for parallel β-sheets. Using a synthetic macrocycle that enforces a two stranded parallel β-sheet conformation, we measured the lifetimes and frequency for six combinations of doubly (13)C═(18)O labeled amide I modes using 2D IR spectroscopy. The average vibrational lifetime of the isotope labeled residues was 550 fs. The frequencies of the labels ranged from 1585 to 1595 cm(-1), with the largest frequency shift occurring for in-register amino acids. The 2D IR spectra of the coupled isotope labels were calculated from molecular dynamics simulations of a series of macrocycle structures generated from replica exchange dynamics to fully sample the conformational distribution. The models used to simulate the spectra include through-space coupling, through-bond coupling, and local frequency shifts caused by environment electrostatics and hydrogen bonding. The calculated spectra predict the line widths and frequencies nearly quantitatively. Historically, the characteristic features of β-sheet infrared spectra have been attributed to through-space couplings such as transition dipole coupling. We find that frequency shifts of the local carbonyl groups due to nearest neighbor couplings and environmental factors are more important, while the through-space couplings dictate the spectral intensities. As a result, the characteristic absorption spectra empirically used for decades to assign parallel β-sheet secondary structure arises because of a redistribution of oscillator strength, but the through-space couplings do not themselves dramatically alter the frequency distribution of eigenstates much more than already exists in random coil structures. Moreover, solvent exposed residues have amide I bands with >20 cm(-1) line width. Narrower line widths indicate that the amide I backbone is solvent

  6. A new tridentate Schiff base Cu(II) complex: synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV-Visible spectra.

    Science.gov (United States)

    Saheb, Vahid; Sheikhshoaie, Iran; Setoodeh, Nasim; Rudbari, Hadi Amiri; Bruno, Giuseppe

    2013-06-01

    A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms. Copyright © 2013 Elsevier B.V. All rights reserved.

  7. Assessment of organic pollution of an industrial river by synchronous fluorescence and UV-vis spectroscopy: the Fensch River (NE France).

    Science.gov (United States)

    Assaad, Aziz; Pontvianne, Steve; Pons, Marie-Noëlle

    2017-05-01

    To rapidly monitor the surface water quality in terms of organic pollution of an industrial river undergoing restoration, optical methods (UV-visible spectrometry and fluorescence) were applied in parallel to classical physical-chemical analyses. UV-visible spectra were analyzed using the maximum of the second derivative at 225 nm (related to nitrates), specific absorbance at 254 nm (SUVA 254 ), and the spectral slope between 275 and 295 nm (S 275-295 ) (related to the aromaticity and molecular weight of dissolved organic carbon). The synchronous fluorescence spectra (wavelength difference = 50 nm) exhibited a high variability in the composition of dissolved organic material between the upstream and downstream sections and also versus time. The principal components analysis of the entire set of synchronous fluorescence spectra helped to define three river sections with different pollution characteristics. Spectral decomposition was applied to the two most upstream sections: five fluorophores, classical in rivers impacted by domestic sewage and related to protein-like (λ ex  = 280 nm) and humic-like fluorescence (M-type with λ ex  ≈ 305-310 nm and C-type with λ ex  ≥ 335 nm), were identified. The irregular shape of the synchronous fluorescence spectra in the most downstream section is likely due to organic pollutants of industrial origin; however, their variability and the complexity of the spectra did not allow the further elucidation of their nature.

  8. Determination of formal redox potentials in aqueous solution of copper(II) complexes with ligands having nitrogen and oxygen donor atoms and comparison with their EPR and UV-Vis spectral features.

    Science.gov (United States)

    Tabbì, Giovanni; Giuffrida, Alessandro; Bonomo, Raffaele P

    2013-11-01

    Formal redox potentials in aqueous solution were determined for copper(II) complexes with ligands having oxygen and nitrogen as donor atoms. All the chosen copper(II) complexes have well-known stereochemistries (pseudo-octahedral, square planar, square-based pyramidal, trigonal bipyramidal or tetrahedral) as witnessed by their reported spectroscopic, EPR and UV-visible (UV-Vis) features, so that a rough correlation between the measured redox potential and the typical geometrical arrangement of the copper(II) complex could be established. Negative values have been obtained for copper(II) complexes in tetragonally elongated pseudo-octahedral geometries, when measured against Ag/AgCl reference electrode. Copper(II) complexes in tetrahedral environments (or flattened tetrahedral geometries) show positive redox potential values. There is a region, always in the field of negative redox potentials which groups the copper(II) complexes exhibiting square-based pyramidal arrangements. Therefore, it is suggested that a measurement of the formal redox potential could be of great help, when some ambiguities might appear in the interpretation of spectroscopic (EPR and UV-Vis) data. Unfortunately, when the comparison is made between copper(II) complexes in square-based pyramidal geometries and those in square planar environments (or a pseudo-octahedral) a little perturbed by an equatorial tetrahedral distortion, their redox potentials could fall in the same intermediate region. In this case spectroscopic data have to be handled with great care in order to have an answer about a copper complex geometrical characteristics. © 2013.

  9. Application of PCA and SIMCA statistical analysis of FT-IR spectra for the classification and identification of different slag types with environmental origin.

    Science.gov (United States)

    Stumpe, B; Engel, T; Steinweg, B; Marschner, B

    2012-04-03

    In the past, different slag materials were often used for landscaping and construction purposes or simply dumped. Nowadays German environmental laws strictly control the use of slags, but there is still a remaining part of 35% which is uncontrolled dumped in landfills. Since some slags have high heavy metal contents and different slag types have typical chemical and physical properties that will influence the risk potential and other characteristics of the deposits, an identification of the slag types is needed. We developed a FT-IR-based statistical method to identify different slags classes. Slags samples were collected at different sites throughout various cities within the industrial Ruhr area. Then, spectra of 35 samples from four different slags classes, ladle furnace (LF), blast furnace (BF), oxygen furnace steel (OF), and zinc furnace slags (ZF), were determined in the mid-infrared region (4000-400 cm(-1)). The spectra data sets were subject to statistical classification methods for the separation of separate spectral data of different slag classes. Principal component analysis (PCA) models for each slag class were developed and further used for soft independent modeling of class analogy (SIMCA). Precise classification of slag samples into four different slag classes were achieved using two different SIMCA models stepwise. At first, SIMCA 1 was used for classification of ZF as well as OF slags over the total spectral range. If no correct classification was found, then the spectrum was analyzed with SIMCA 2 at reduced wavenumbers for the classification of LF as well as BF spectra. As a result, we provide a time- and cost-efficient method based on FT-IR spectroscopy for processing and identifying large numbers of environmental slag samples.

  10. Spectra investigation on surface characteristics of graphene oxide nanosheets treated with tartaric, malic and oxalic acids.

    Science.gov (United States)

    Teng, Xiyao; Yan, Manqing; Bi, Hong

    2014-01-24

    The surface characteristics of graphene oxide nanosheets (GO) treated respectively with tartaric acid, malic acid and oxalic acid, have been investigated by mainly using optical spectroscopic methods including Fourier transform infrared spectroscopy (FT-IR), Ultraviolet-visible (UV-Vis) absorption and Raman spectroscopy. Additionally, the electrochemical property of the products has also been studied. The data revealed that oxygen-containing groups such as OH, COOH and CO on the GO surface have been almost removed and thus reduced graphene oxide nanosheets (RGN) were obtained. Interestingly, the number of sp(2) domains of RGN increases as treated by tartaric acidspectra result of the tendency of surface conjugated degree alteration. We claim that the difference in both SH and IC among these acids is the main reason for the diverse surface characteristics as well as the improved Cs of the RGN. Copyright © 2013 Elsevier B.V. All rights reserved.

  11. FTIR measurements of mid-IR absorption spectra of gaseous fatty acid methyl esters at T=25–500 °C

    International Nuclear Information System (INIS)

    Campbell, M.F.; Freeman, K.G.; Davidson, D.F.; Hanson, R.K.

    2014-01-01

    Gas-phase mid-infrared (IR) absorption spectra (2500–3400 cm −1 ) for eleven fatty acid methyl esters (FAMEs) have been quantitatively measured at temperatures between 25 and 500 °C using an FTIR spectrometer with a resolution of 1 cm −1 . Using these spectra, the absorption cross section at 3.39 μm, corresponding to the monochromatic output of a helium–neon laser, is reported for each of these fuels as a function of temperature. The data indicate that the 3.39 μm cross section values of saturated FAMEs vary linearly with the logarithm of the number of C-H bonds in the molecule. - Highlights: • Infrared spectra of 11 fatty acid methyl esters (C 3 –C 11 ) have been measured. • A linear relationship for predicting 3.39 μm cross section values is proposed. • A molecule’s integrated area is linearly related to its number of C-H bonds. • Mono-unsaturation decreases cross section values

  12. Determination of the Ability to Measure Traces of Water in Dehydrated Residues of Waste Water by IR Diffuse Reflectance Spectra

    Science.gov (United States)

    Pratsenka, S. V.; Voropai, E. S.; Belkin, V. G.

    2018-01-01

    Rapid measurement of the moisture content of dehydrated residues is a critical problem, the solution of which will increase the efficiency of treatment facilities and optimize the process of applying flocculants. The ability to determine the moisture content of dehydrated residues using a meter operating on the IR reflectance principle was confirmed experimentally. The most suitable interference filters were selected based on an analysis of the obtained diffuse reflectance spectrum of the dehydrated residue in the range 1.0-2.7 μm. Calibration curves were constructed and compared for each filter set. A measuring filter with a transmittance maximum at 1.19 μm and a reference filter with a maximum at 1.3 μm gave the best agreement with the laboratory measurements.

  13. IR, 1H NMR, mass, XRD and TGA/DTA investigations on the ciprofloxacin/iodine charge-transfer complex.

    Science.gov (United States)

    Refat, Moamen S; El-Hawary, W F; Moussa, Mohamed A A

    2011-05-01

    The charge-transfer complex (CTC) of ciprofloxacin drug (CIP) as a donor with iodine (I(2)) as a sigma acceptor has been studied spectrophotometrically in CHCl(3). At maximum absorption bands, the stoichiometry of CIP:iodine system was found to be 1:1 ratio according to molar ratio method. The essential spectroscopic data like formation constant (K(CT)), molar extinction coefficient (ɛ(CT)), standard free energy (ΔG°), oscillator strength (f), transition dipole moment (μ), resonance energy (R(N)) and ionization potential (I(D)) were estimated. The spectroscopic techniques such as IR, (1)H NMR, mass and UV-vis spectra and elemental analyses (CHN) as well as TG-DTG and DTA investigations were used to characterize the chelating behavior of CIP/iodine charge-transfer complex. The iodine CT interaction was associated with a presence of intermolecular hydrogen bond. The X-ray investigation was carried out to investigate the iodine doping in the synthetic CT complex. Copyright © 2011 Elsevier B.V. All rights reserved.

  14. Assessment of Transition Element Speciation in Glasses Using a Portable Transmission Ultraviolet-Visible-Near-Infrared (UV-Vis-NIR) Spectrometer.

    Science.gov (United States)

    Hunault, Myrtille; Lelong, Gérald; Gauthier, Michel; Gélébart, Frédéric; Ismael, Saindou; Galoisy, Laurence; Bauchau, Fanny; Loisel, Claudine; Calas, Georges

    2016-05-01

    A new low-cost experimental setup based on two compact dispersive optical spectrometers has been developed to measure optical absorption transmission spectra over the 350-2500 nm energy range. We demonstrate how near-infrared (NIR) data are essential to identify the coloring species in addition to ultraviolet visible data. After calibration with reference glasses, the use of an original sample stage that maintains the window panel in the vertical position enables the comparison of ancient and modern glasses embedded in a panel from the Sainte-Chapelle of Paris, without any sampling. The spectral resolution enables to observe fine resonances arising in the absorption bands of Cr(3+), and the complementary information obtained in the NIR enables to determine the contribution of Fe(2+), a key indicator of glassmaking conditions. © The Author(s) 2016.

  15. Estimation of silver nanoparticles size in SiO2 sol-gel layers by use of UV-VIS spectroscopy

    Directory of Open Access Journals (Sweden)

    Marek Novotný

    2011-12-01

    Full Text Available Silica glass layers containing silver nanoparticles were prepared by the sol-gel method. The layers were deposited on a glass substrate by the dip-coating method, dried and heat treated at various temperatures. The average silver particle size was determined from absorption spectra according to Mie’s theory. A good correlation was found between the calculated values and analysis of HRTEM images. A very narrow size distribution was obtained by this procedure. The average particle size of silver particles fell between 1 and 2 nm for dried samples; in case of glasses treated at 500 and 550°C the size ranged between 2 and 4 nm.

  16. 2DCOS and PCMW2D analysis of FT-IR/ATR spectra measured at variable temperatures on-line to a polyurethane polymerization

    Science.gov (United States)

    Schuchardt, Patrick; Unger, Miriam; Siesler, Heinz W.

    2018-01-01

    In the present communication the potential of 2DCOS analysis and the spin-off technique perturbation-correlation moving window 2D (PCMW2D) analysis is illustrated with reference to spectroscopic changes observed in a data set recorded by in-line fiber-coupled FT-IR spectroscopy in the attenuated total reflection (ATR) mode during a polyurethane solution polymerization at different temperatures. In view of the chemical functionalities involved, hydrogen bonding plays an important role in this polymerization reaction. Based on the 2DCOS and PCMW2D analysis, the sequence of hydrogen bonding changes accompanying the progress of polymerization and precipitation of solid polymer can be determined. Complementary to the kinetic data derived from the original variable-temperature spectra in a previous publication the results provide a more detailed picture of the investigated solution polymerization.

  17. Spectroscopic studies of ozone in cryosolutions: FT-IR spectra of 16O3 in liquid nitrogen, oxygen, argon and krypton

    Science.gov (United States)

    Bulanin, Kirill M.; Bulanin, Michael O.; Rudakova, Aida V.; Kolomijtsova, Tatiana D.; Shchepkin, Dmitrij N.

    2018-03-01

    We have measured and interpreted the IR spectra of ozone dissolved in liquid nitrogen, oxygen, argon, and krypton in the 650-4700 cm-1 spectral region at 79-117 K. Frequency shifts, band intensities and bandshapes of 22 spectral features of soluted ozone were analyzed. The bands of the A1 symmetry have a complex contour and possess an excess intensity with respect to the value of the purely vibrational transition moment. It was found that this effect is related to the manifestation of the Coriolis interaction. The bandshape distortion manifests itself as an additional intensity from the side of the B1 symmetry band being an intensity source in the case of the Coriolis interaction.

  18. FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

    Science.gov (United States)

    Karabacak, Mehmet; Cinar, Mehmet

    2012-02-01

    In this work, the molecular conformation, vibrational and electronic transition analysis of 2-amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra were recorded in the regions of 400-4000 cm(-1) and 50-4000 cm(-1), respectively. There are four conformers, C1, C2, C3 and C4 for this molecule. The geometrical parameters, energies and wavenumbers have been obtained for all four conformers. The computational results diagnose the most stable conformer of 2A5BrBA as the C1 form. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. The UV spectra of investigated compound were recorded in the region of 200-400 nm for ethanol and water solutions. The electronic properties were evaluated with help of time-dependent DFT (TD-DFT) theoretically and results were compared with experimental observations. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. The observed and the calculated geometric parameters, vibrational wavenumbers and electronic transitions were compared with observed data and found to be in good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

  19. Cascaded nano-porous silicon for high sensitive biosensing and functional group distinguishing by Mid-IR spectra.

    Science.gov (United States)

    Nguyen, Minh-Hang; Tsai, Hau-Jie; Wu, Jen-Kuei; Wu, Yi-Shiuan; Lee, Ming-Chang; Tseng, Fan-Gang

    2013-09-15

    We present a chemical-biosensor in the Mid-IR range and based on cascaded porous silicon made on p- and n-type (100) silicon substrates of resistivities between 0.001Ωcm and 0.005Ωcm. The stacked porous layers of various porosities (20-80%) and thicknesses (5-9μm) are formed by successive electrochemical etchings with different current densities. Working with FTIR technique that possesses fast response, high sensitivity, and capability of detecting and identifying functional groups, the cascaded porous structures provided enhanced refractive index sensitivities and reduced detection limits in chemical and biodetection. The largest wavenumber shifts were 50cm(-1)/mM obtained for d-(+)-glucose and 96cm(-1)/μg/mL for Cy5-conjungated Rabbit Anti-Mouse IgG. The lowest detectable concentration of glucose was 80μM (1.4mg/mL) with PS porosity of 40% and thickness of about 9μm while it was 40ng/mL for Cy5-conjugated Rabbit Anti-Mouse IgG which is 2.5×10(5) folds better than those in literature. Copyright © 2013 Elsevier B.V. All rights reserved.

  20. Giant-Planet Chemistry: Ammonium Hydrosulfide (NH4SH), Its IR Spectra and Thermal and Radiolytic Stabilities

    Science.gov (United States)

    Loeffler, Mark J.; Hudson, Reggie L.; Chanover, Nancy J.; Simon, Amy A.

    2015-01-01

    Here we present our recent studies of proton-irradiated and unirradiated ammonium hydrosulfide, NH4SH, a compound predicted to be an important tropospheric cloud component of Jupiter and other giant planets. We irradiated both crystalline and amorphous NH4SH at 10-160 K and used IR spectroscopy to observe and identify reaction products in the ice, specifically NH3 and long-chained sulfur-containing ions. Crystalline NH4SH was amorphized during irradiation at all temperatures studied with the rate being the fastest at the lowest temperatures. Irradiation of amorphous NH4SH at approximately 10-75 K showed that 60-80% of the NH4 + remained when equilibrium was reached, and that NH4SH destruction rates were relatively constant within this temperature range. Irradiations at higher temperatures produced different dose dependence and were accompanied by pressure outbursts that, in some cases, fractured the ice. The thermal stability of irradiated NH4SH was found to be greater than that of unirradiated NH4SH, suggesting that an irradiated giant-planet cloud precipitate can exist at temperatures and altitudes not previously considered.

  1. [Fe₃O₄-β-Cyclodextrin Polymer Nano Composites Solid-Phase Extraction-UV-Vis Spectrophotometry for Separation Analysis Malachite Green].

    Science.gov (United States)

    Feng, Gang; Ping, Wen-hui; Zhu, Xia-shi

    2016-02-01

    In this paper, carboxymethyl-hydroxypropyl-β-cyclodextrin polymer modified magnetic particles Fe₃O₄ (CM-HP-β-CD- CP-MNPs) were prepared and applied to magnetic solid phase extraction of malachite green combined with UV-Visible spectrom- etry detection. The synthesized magnetic particles were characterized by element analysis, Fourier transform infrared spectra and transmission electron microscopy. Several variables affecting the extraction and desorption of malachite green such as pH, the amount of adsorbent, the type and volume of eluent, extraction and desorption time, and temperature were investigated. Under the optimum conditions, malachite green could be adsorbed by CM-HP-β-CDCP-MNPs (RE% = 92), and elution by C₂H₅OH (EE% = 90). the preconcentration factor of the proposed method was approximately 7.5, the CM-HP-β-CDCP-MNPs could be used repeatedly for 5 times and offered better recovery. The linear range and detection limit (DL) were found to be 0.08~8.00 µg · mL⁻¹ and 5.6 ng · mL⁻¹ respectively. This technique had been successfully applied to the determination of malachite green in real samples. The inclusion interaction of CM-HP--CDCP-MNPs with malachite green was studied through FTIR.

  2. Calculation extinction cross sections and molar attenuation coefficient of small gold nanoparticles and experimental observation of their UV-vis spectral properties

    Science.gov (United States)

    Tang, Junqi; Gao, Kunpeng; Ou, Quanhong; Fu, Xuewen; Man, Shi-Qing; Guo, Jie; Liu, Yingkai

    2018-02-01

    Gold nanoparticles (AuNPs) have been researched extensively, such as applied in various biosensors, biomedical imaging and diagnosis, catalysis and physico-chemical analysis. These applications usually required to know the nanoparticle size or concentration. Researchers have been studying a simply and quick way to estimate the concentration or size of nanoparticles from their optical spectra and SPR feature for several years. The extinction cross-sections and the molar attenuation coefficient were one of the key parameters. In this study, we calculated the extinction cross-sections and molar attenuation coefficient (decadic molar extinction coefficient) of small gold nanoparticles by dipole approximation method and modified Beer-Lambert law. The theoretical result showed that the surface plasmon resonance peak of small gold nanoparticles was blueshift with an increase size. Moreover, small AuNPs (sub-10 nm) were prepared by using of dextran or trisodium citrate as reducing agent and capping agent. The experimental synthesized AuNPs was also shows a blueshift as increasing particle size in a certain range. And the concentration of AuNPs was calculated based on the obtained molar attenuation coefficient. For small nanoparticles, the size of nanoparticles and surface plasmon resonance property was not showed a positive correlation compared to larger nanoparticles. These results suggested that SPR peak depended not only on the nanoparticle size and shape but also on the nanoparticles environment.

  3. Visible and Near-IR Reflectance Spectra for Smectite, Sulfate And Perchlorate under Dry Conditions for Interpretation of Martian Surface Mineralogy

    Science.gov (United States)

    Morris, R.V.; Ming, W.; Golden, D.C.; Arvidson, R.E.; Wiseman, S.M.; Lichtenberg, K.A.; Cull, S.; Graff, T.G.

    2009-01-01

    Visible and near-IR (VNIR) spectral data for the martian surface obtained from orbit by the MRO-CRISM and OMEGA instruments are interpreted as having spectral signatures of H2O/OH-bearing phases, including smectites and other phyllosilicates, sulfates, and high-SiO2 phases [e.g., 1-4]. Interpretations of martian spectral signatures are based on and constrained by spectra that are obtained in the laboratory on samples with known mineralogical compositions and other physicochemical characteristics under, as appropriate, Mars-like environmental conditions (e.g., temperature, pressure, and humidity). With respect to environmental conditions, differences in the absolute concentration of atmospheric H2O can effect the hydration state and therefore the spectra signatures of smectite phyllosilicates (solvation H2O) and certain sulfates (hydration H2O) [e.g., 5-7]. We report VNIR spectral data acquired under humid (laboratory air) and dry (dry N2 gas) environments for two natural smectites (nontronite API-33A and saponite SapCa-1) to characterize the effect of solvation H2O on spectral properties. We also report spectral data for the thermal dehydration products of (1) melanterite (FeSO4.7H2O) in both air and dry N2 gas and (2) Mg-perchlorate (Mg(ClO4)2.6H2O) in dry N2 environments. Spectral measurements for samples dehydrated in dry N2 were made without exposing them to humid laboratory air.

  4. FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method.

    Science.gov (United States)

    Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V

    2011-11-01

    FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π-π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. Copyright © 2011 Elsevier B.V. All rights reserved.

  5. Synergism between rare earth cerium(IV) ion and vanillin on the corrosion of steel in H{sub 2}SO{sub 4} solution: Weight loss, electrochemical, UV-vis, FTIR, XPS, and AFM approaches

    Energy Technology Data Exchange (ETDEWEB)

    Li Xianghong [Department of Fundamental Courses, Southwest Forestry University, Kunming 650224 (China)], E-mail: xianghong-li@163.com; Deng Shuduan [Department of Wood Science and Technology, Southwest Forestry University, Kunming 650224 (China); Fu Hui [Department of Fundamental Courses, Southwest Forestry University, Kunming 650224 (China); Mu Guannan [Department of Chemistry, Yunnan University, Kunming 650091 (China); Zhao Ning [Department of Fundamental Courses, Southwest Forestry University, Kunming 650224 (China)

    2008-06-30

    The synergism between rare earth cerium(IV) ion and vanillin (4-hydroxy-3-methoxy-benzaldehyde) on the corrosion of cold rolled steel (CRS) in 1.0 M H{sub 2}SO{sub 4} solution at five temperatures ranging from 20 to 60 deg. C was first studied by weight loss and potentiodynamic polarization methods. The inhibited solutions were analyzed by ultraviolet and visible spectrophotometer (UV-vis). The adsorbed film of CRS surface containing optimum doses of the blends Ce{sup 4+}-vanillin was investigated by Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and atomic force microscope (AFM). The results revealed that vanillin had a moderate inhibitive effect, and the inhibition efficiency (IE) increased with the vanillin concentration. The adsorption of vanillin obeyed Temkin adsorption isotherm. Polarization curves showed that vanillin was a mixed-type inhibitor in sulfuric acid, while prominently inhibited the cathodic reaction. For the cerium(IV) ion, it had a negligible effect, and the maximum IE was only about 20%. However, incorporation of Ce{sup 4+} with vanillin improved significantly the inhibition performance. The IE for Ce{sup 4+} in combination with vanillin was higher than the summation of IE for single Ce{sup 4+} and single vanillin, which was synergism in nature. A high inhibition efficiency, 98% was obtained by a mixture of 25-200 mg l{sup -1} vanillin and 300-475 mg l{sup -1} Ce{sup 4+}. UV-vis showed that the new complex of Ce{sup 4+}-vanillin was formed in 1.0 M H{sub 2}SO{sub 4} for Ce{sup 4+} combination with vanillin. Polarization studies showed that the complex of Ce{sup 4+}-vanillin acted as a mixed-type inhibitor, which drastically inhibits both anodic and cathodic reactions. FTIR and XPS revealed that a protective film formed in the presence of both vanillin and Ce{sup 4+} was composed of cerium oxide and the complex of Ce{sup 4+}-vanillin. The synergism between Ce{sup 4+} and vanillin could also be evidenced

  6. Synergism between rare earth cerium(IV) ion and vanillin on the corrosion of steel in H2SO4 solution: Weight loss, electrochemical, UV-vis, FTIR, XPS, and AFM approaches

    International Nuclear Information System (INIS)

    Li Xianghong; Deng Shuduan; Fu Hui; Mu Guannan; Zhao Ning

    2008-01-01

    The synergism between rare earth cerium(IV) ion and vanillin (4-hydroxy-3-methoxy-benzaldehyde) on the corrosion of cold rolled steel (CRS) in 1.0 M H 2 SO 4 solution at five temperatures ranging from 20 to 60 deg. C was first studied by weight loss and potentiodynamic polarization methods. The inhibited solutions were analyzed by ultraviolet and visible spectrophotometer (UV-vis). The adsorbed film of CRS surface containing optimum doses of the blends Ce 4+ -vanillin was investigated by Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and atomic force microscope (AFM). The results revealed that vanillin had a moderate inhibitive effect, and the inhibition efficiency (IE) increased with the vanillin concentration. The adsorption of vanillin obeyed Temkin adsorption isotherm. Polarization curves showed that vanillin was a mixed-type inhibitor in sulfuric acid, while prominently inhibited the cathodic reaction. For the cerium(IV) ion, it had a negligible effect, and the maximum IE was only about 20%. However, incorporation of Ce 4+ with vanillin improved significantly the inhibition performance. The IE for Ce 4+ in combination with vanillin was higher than the summation of IE for single Ce 4+ and single vanillin, which was synergism in nature. A high inhibition efficiency, 98% was obtained by a mixture of 25-200 mg l -1 vanillin and 300-475 mg l -1 Ce 4+ . UV-vis showed that the new complex of Ce 4+ -vanillin was formed in 1.0 M H 2 SO 4 for Ce 4+ combination with vanillin. Polarization studies showed that the complex of Ce 4+ -vanillin acted as a mixed-type inhibitor, which drastically inhibits both anodic and cathodic reactions. FTIR and XPS revealed that a protective film formed in the presence of both vanillin and Ce 4+ was composed of cerium oxide and the complex of Ce 4+ -vanillin. The synergism between Ce 4+ and vanillin could also be evidenced by AFM images. Depending on the results, the synergism mechanism was discussed

  7. HYDROGEN PERMITTED LINES IN THE FIRST NEAR-IR SPECTRA OF Th 28 MICROJET: ACCRETION OR EJECTION TRACERS?

    International Nuclear Information System (INIS)

    Coffey, Deirdre; Podio, Linda; Bacciotti, Francesca; Nisini, Brunella

    2010-01-01

    We report the first near-infrared detection of the bipolar microjet from T Tauri star ThA 15-28 (hereafter Th 28). Spectra were obtained with Very Large Telescope (VLT)/ISAAC for the slit both perpendicular and parallel to the flow to examine jet kinematics and gas physics within the first arcsecond from the star. The jet was successfully detected in both molecular and atomic lines. The H 2 component was found to be entirely blueshifted around the base of the bipolar jet. It shows that only the blue lobe is emitting in H 2 while light is scattered in the direction of the red lobe, highlighting an asymmetric extinction and/or excitation between the two lobes. Consistent with this view, the red lobe is brighter in all atomic lines. Interestingly, the jet was detected not only in [Fe II], but also in Brγ and Paβ lines. Though considered tracers mainly of accretion, we find that these high excitation hydrogen permitted lines trace the jet as far as 150 AU from the star. This is confirmed in a number of ways: the presence of the [Fe II] 2.13 μm line which is of similarly high excitation; H I velocities which match the jet [Fe II] velocities in both the blue and red lobe; and high electron density close to the source of >6 x 10 4 cm -3 derived from the [Fe II] 1.64, 1.60 μm ratio. These near-infrared data complement Hubble Space Telescope Imaging Spectrograph (HST/STIS) optical and near-ultraviolet data for the same target which were used in a jet rotation study, although no rotation signature could be identified here due to insufficient angular resolution. The unpublished HST/STIS Hα emission is included here alongside the other H I lines. Identifying Brγ and Paβ as tracers of ejection is significant because of the importance of finding strong near-infrared probes close to the star, where forbidden lines are quenched, which will help understand accretion ejection when observed with high spatial resolution instruments such as VLTI/AMBER.

  8. Water vapour in the middle atmosphere of Venus:. An improved treatment of the Venera 15 ir spectra

    Science.gov (United States)

    Ignatiev, N. i.; Moroz, V. i.; Zasova, L. V.; Khatuntsev, I. v.

    1999-08-01

    In 1983, spectra of Venus in the region of 6-40 μm were measured by means of the Fourier Spectrometer aboard the Venera 15 orbiter. It covered local solar times from 4 am to 10 am and from 4 pm to 10 pm in the latitude range from 65°S up to 87°N. The results of an extended processing and analysis of these data are presented. Time and spatial variations of the water vapour were found. Most of the measurements fall in the range of 5-15 ppm, which is close to earlier results. The effective altitude of sounding is approximately equal to the altitude where the optical depth τ = 1. In the northern hemisphere, which was mainly covered by the measurements, two latitude regions can be distinguished; (A) 20° 60°, which are characterised by different altitudes of the level of τ = 1, 62 and 55 km respectively. Mean mixing ratios near this level in the two regions are almost the same, but the partial pressures and mass densities in the region (B) are 2-4 times greater than those in region (A). In region (A) a weak maximum was detected near 10 am local solar time (17 ppm at φ = 35°) and a minimum-near 10 pm (2ppm at φ = 30°). Region (B) is of inhomogeneous structure, and the retrieved mixing ratio has greater uncertainty and may probably change from the low values up to 30 ppm. In region (A) the water vapour mass density at the level of τ = 1 is 2-4 times greater than the mean density of the water contained in aerosol particles, while in region (B) this ratio may vary in the limits 0.5-5. Although the retrieval of H2O mixing ratio altitude profile from the Venera 15 data appeared to be impossible, indirect indications were found that at least in region (A) the mixing ratio decreases with altitude.

  9. Development of a simple, sensitive and inexpensive ion-pairing cloud point extraction approach for the determination of trace inorganic arsenic species in spring water, beverage and rice samples by UV-Vis spectrophotometry.

    Science.gov (United States)

    Gürkan, Ramazan; Kır, Ufuk; Altunay, Nail

    2015-08-01

    The determination of inorganic arsenic species in water, beverages and foods become crucial in recent years, because arsenic species are considered carcinogenic and found at high concentrations in the samples. This communication describes a new cloud-point extraction (CPE) method for the determination of low quantity of arsenic species in the samples, purchased from the local market by UV-Visible Spectrophotometer (UV-Vis). The method is based on selective ternary complex of As(V) with acridine orange (AOH(+)) being a versatile fluorescence cationic dye in presence of tartaric acid and polyethylene glycol tert-octylphenyl ether (Triton X-114) at pH 5.0. Under the optimized conditions, a preconcentration factor of 65 and detection limit (3S blank/m) of 1.14 μg L(-1) was obtained from the calibration curve constructed in the range of 4-450 μg L(-1) with a correlation coefficient of 0.9932 for As(V). The method is validated by the analysis of certified reference materials (CRMs). Copyright © 2015 Elsevier Ltd. All rights reserved.

  10. Ultrasensitive, simple and solvent-free micro-assay for determining sulphite preservatives (E220-228) in foods by HS-SDME and UV-vis micro-spectrophotometry.

    Science.gov (United States)

    Gómez-Otero, E; Costas, M; Lavilla, I; Bendicho, C

    2014-03-01

    A new method based on headspace single-drop microextraction in combination with UV-vis micro-spectrophotometry has been developed for the ultrasensitive determination of banned sulphite preservatives (E220-228) in fruits and vegetables. Sample acidification was used for SO2 generation, which is collected onto a 5,5'-dithiobis-(2-nitrobenzoic acid) microdrop for spectrophotometric measurement. A careful study of this reaction was necessary, including conditions for SO2 generation from different sulphating salts, drop pH, 5,5'-dithiobis-(2-nitrobenzoic acid) concentration and potential interference effects. Variables influencing mass transfer (stirring, sample volume and addition of salt) and microextraction time were also studied. A simple sulphite extraction was carried out, and problems caused by oxidation during the extraction process were addressed. A high enrichment factor (380) allows the determination of low levels of free SO2 in fruits and vegetables (limit of detection 0.06 μg g(-1), limit of quantification 0.2 μg g(-1)) with an adequate precision (repeatability, relative standard deviation 5 %). In addition, the sulphiting process was studied through the monitoring of residual SO2 in a vegetal sample, thus showing the importance of a sensitive tool for SO2 detection at low levels.

  11. DEGRADAÇÃO TÉRMICA DE TOCOFEROL E PRODUTOS DE OXIDAÇÃO EM DIFERENTES CLASSES DE AZEITE DE OLIVA UTILIZANDO ESPECTROSCOPIA UV-VIS E MCR-ALS

    Directory of Open Access Journals (Sweden)

    Rhayanna P. Gonçalves

    2015-07-01

    Full Text Available Extra virgin olive oil, virgin olive oil and mixed oil were analyzed by UV-Vis spectroscopy and Multivariate Curve Resolution with Alternating Least Squares (MCR-ALS. When the oils were heated at high temperatures (frying, oxidation products were formed which were harmful to human health and antioxidants present were degraded. The aim of this study was to evaluate tocopherol (an antioxidant present in oils and the behaviour of oxidation products in different olive oil classes. MCR-ALS results showed that degradation started at 70 ºC for extra virgin olive oil, while tocopherol concentration decreased and oxidation products increased starting at 40 ºC in virgin olive oil. In mixed oil, commercialized as a mixture of 85% soybean oil and 15% olive oil, tocopherol concentration started to decrease and oxidation products increase at 30 ºC. The results suggested that extra virgin olive oil offered more resistance to increasing temperatures, while virgin olive oil and mixed oil were less resistant.

  12. Binding water to a PEG-linked flexible bichromophore: IR spectra of diphenoxyethane-(H{sub 2}O){sub n} clusters, n = 2-4

    Energy Technology Data Exchange (ETDEWEB)

    Walsh, Patrick S.; Buchanan, Evan G.; Gord, Joseph R.; Zwier, Timothy S., E-mail: zwier@purdue.edu [Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907-2084 (United States)

    2015-04-21

    The single-conformation infrared (IR) and ultraviolet (UV) spectroscopies of neutral 1,2-diphenoxyethane-(H{sub 2}O){sub n} clusters with n = 2-4 (labeled henceforth as 1:n) have been studied in a molecular beam using a combination of resonant two-photon ionization, IR-UV holeburning, and resonant ion-dip infrared (RIDIR) spectroscopies. Ground state RIDIR spectra in the OH and CH stretch regions were used to provide firm assignments for the structures of the clusters by comparing the experimental spectra with the predictions of calculations carried out at the density functional M05-2X/6-31+G(d) level of theory. At all sizes in this range, the water molecules form water clusters in which all water molecules engage in a single H-bonded network. Selective binding to the tgt monomer conformer of 1,2-diphenoxyethane (C{sub 6}H{sub 5}-O-CH{sub 2}-CH{sub 2}-O-C{sub 6}H{sub 5}, DPOE) occurs, since this conformer provides a binding pocket in which the two ether oxygens and two phenyl ring π clouds can be involved in stabilizing the water cluster. The 1:2 cluster incorporates a water dimer “chain” bound to DPOE much as it is in the 1:1 complex [E. G. Buchanan et al., J. Phys. Chem. Lett. 4, 1644 (2013)], with primary attachment via a double-donor water that bridges the ether oxygen of one phenoxy group and the π cloud of the other. Two conformers of the 1:3 cluster are observed and characterized, one that extends the water chain to a third molecule (1:3 chain) and the other incorporating a water trimer cycle (1:3 cycle). A cyclic water structure is also observed for the 1:4 cluster. These structural characterizations provide a necessary foundation for studies of the perturbations imposed on the two close-lying S{sub 1}/S{sub 2} excited states of DPOE considered in the adjoining paper [P. S. Walsh et al., J. Chem. Phys. 142, 154304 (2015)].

  13. Ligand-bridged dinuclear cyclometalated Ir(III) complexes: from metallamacrocycles to discrete dimers.

    Science.gov (United States)

    Chandrasekhar, Vadapalli; Hajra, Tanima; Bera, Jitendra K; Rahaman, S M Wahidur; Satumtira, Nisa; Elbjeirami, Oussama; Omary, Mohammad A

    2012-02-06

    Metallamacrocycles 1, 2, and 3 of the general formula [{Ir(ppy)(2)}(2)(μ-BL)(2)](OTf)(2) (ppyH = 2-phenyl pyridine; BL = 1,2-bis(4-pyridyl)ethane (bpa) (1), 1,3-bis(4-pyridyl)propane (bpp) (2), and trans-1,2-bis(4-pyridyl)ethylene (bpe) (3)) have been synthesized by the reaction of [{(ppy)(2)Ir}(2)(μ-Cl)(2)], first with AgOTf to effect dechlorination and later with various bridging ligands. Open-frame dimers [{Ir(ppy)(2)}(2)(μ-BL)](OTf)(2) were obtained in a similar manner by utilizing N,N'-bis(2-pyridyl)methylene-hydrazine (abp) and N,N'-(bis(2-pyridyl)formylidene)ethane-1,2-diamine (bpfd) (for compounds 4 and 5, respectively) as bridging ligands. Molecular structures of 1, 3, 4, and 5 were established by X-ray crystallography. Cyclic voltammetry experiments reveal weakly interacting "Ir(ppy)(2)" units bridged by ethylene-linked bpe ligand in 3; on the contrary the metal centers are electronically isolated in 1 and 2 where the bridging ligands are based on ethane and propane linkers. The dimer 4 exhibits two accessible reversible reduction couples separated by 570 mV indicating the stability of the one-electron reduced species located on the diimine-based bridge abp. The "Ir(ppy)(2)" units in compound 5 are noninteracting as the electronic conduit is truncated by the ethane spacer in the bpfd bridge. The dinuclear compounds 1-5 show ligand centered (LC) transitions involving ppy ligands and mixed metal to ligand/ligand to ligand charge transfer (MLCT/LLCT) transitions involving both the cyclometalating ppy and bridging ligands (BL) in the UV-vis spectra. For the conjugated bridge bpe in compound 3 and abp in compound 4, the lowest-energy charge-transfer absorptions are red-shifted with enhanced intensity. In accordance with their similar electronic structures, compounds 1 and 2 exhibit identical emissions. The presence of vibronic structures in these compounds indicates a predominantly (3)LC excited states. On the contrary, broad and unstructured

  14. IL 6: 2D-IR spectroscopy: chemistry and biophysics in real time

    International Nuclear Information System (INIS)

    Bredenbeck, Jens

    2010-01-01

    Pulsed multidimensional experiments, daily business in the field of NMR spectroscopy, have been demonstrated only relatively recently in IR spectroscopy. Similar as nuclear spins in multidimensional NMR, molecular vibrations are employed in multidimensional IR experiments as probes of molecular structure and dynamics, albeit with femtosecond time resolution. Different types of multidimensional IR experiments have been implemented, resembling basic NMR experiments such as NOESY, COSY and EXSY. In contrast to one-dimensional linear spectroscopy, such multidimensional experiments reveal couplings and correlations of vibrations, which are closely linked to molecular structure and its change in time. The use of mixed IR/VIS pulse sequences further extends the potential of multidimensional IR spectroscopy, enabling studies of ultrafast non-equilibrium processes as well as surface specific, highly sensitive experiments. A UV/VIS pulse preceding the IR pulse sequence can be used to prepare the system under study in a non-equilibrium state. 2D-IR snapshots of the evolving non-equilibrium system are then taken, for example during a photochemical reaction or during the photo-cycle of a light sensitive protein. Preparing the system in a non-equilibrium state by UV/Vis excitation during the IR pulse sequence allows for correlating states of reactant and product of the light triggered process via their 2D-IR cross peaks - a technique that has been used to map the connectivity between different binding sites of a ligand as it migrates through a protein. Introduction of a non-resonant VIS pulse at the end of the IR part of the experiment allows to selectively up-convert the infrared signal of interfacial molecules to the visible spectral range by sum frequency generation. In this way, femtosecond interfacial 2D-IR spectroscopy can be implemented, achieving sub-monolayer sensitivity. (author)

  15. A UV-Vis photoacoustic spectrophotometer.

    Science.gov (United States)

    Wiegand, Joseph R; Mathews, L Dalila; Smith, Geoffrey D

    2014-06-17

    A novel photoacoustic spectrophotometer (PAS) for the measurement of gas-phase and aerosol absorption over the UV-visible region of the spectrum is described. Light from a broadband Hg arc lamp is filtered in eight separate bands from 300 to 700 nm using bandpass interference filters (centered at 301 nm, 314 nm, 364 nm, 405 nm, 436 nm, 546 nm, 578 and 687 nm) and modulated with an optical chopper before entering the photoacoustic cell. All wavelength bands feature a 20-s detection limit of better than 3.0 Mm(-1) with the exception of the lower-intensity 687 nm band for which it is 10.2 Mm(-1). Validation measurements of gas-phase acetone and nigrosin aerosol absorption cross sections at several wavelengths demonstrate agreement to within 10% with those measured previously (for acetone) and those predicted by Mie theory (for nigrosin). The PAS instrument is used to measure the UV-visible absorption spectrum of ambient aerosol demonstrating a dramatic increase in the UV region with absorption increasing by 300% from 405 to 301 nm. This type of measurement throughout the UV-visible region and free from artifacts associated with filter-based methods has not been possible previously, and we demonstrate its promise for classifying and quantifying different types of light-absorbing ambient particles.

  16. A simple and efficient ultrasonic-assisted extraction procedure combined with UV-Vis spectrophotometry for the pre-concentration and determination of folic acid (vitamin B9) in various sample matrices.

    Science.gov (United States)

    Gürkan, Ramazan; Altunay, Nail

    2016-07-01

    A simple and efficient ultrasonic-assisted extraction (UAE) procedure has been proposed for the pre-concentration of (2S)-2-[(4-{[(2-amino-4-hydroxypteridin-yl)methyl]amino}phenyl)formamido]pentanedioic acid (folic acid) in vegetables, pharmaceuticals and foods prior to determination at 540 nm using UV-Vis spectrophotometry. The method is based on hydrophobic ternary complex formation of folic acid with silver ions in the presence of cetyltrimethylammonium bromide (CTAB) as a sensitivity enhancer counter ion at pH 7.0, and then extraction into a micellar phase of polyethylene glycol monoalkyl ether (Genapol X-080). The impacts on the extraction efficiency and complex formation of analytical parameters such as sample pH, concentration of silver, concentration of surfactants and extraction time, ultrasonic time and sample volume, were investigated and optimised in detail. The matrix effect on the pre-concentration and determination of folic acid was investigated, and it was observed that the proposed method was highly selective against possible matrix co-extractives. Under optimised conditions, a good linear relationship between the analytical signal and folic acid concentration was obtained in the range of 0.6-180 μg l(-1) with a detection limit of 0.19 μg l(-1) and quantification limit of 0.63 μg l(-1). The applicability was evaluated using samples fortified at different concentration levels, and recoveries higher than 94.1% were obtained. The precision as the percent relative standard deviation (RSD%) was in range of 2.5-3.8% (10 and 40 μg l(-1), n = 5). The proposed method was validated by analysis of two standard reference materials (SRMs) and various real samples, and satisfactory results were obtained.

  17. High-resolution TNG spectra of T Tauri stars. Near-IR GIANO observations of the young variables XZ Tauri and DR Tauri

    Science.gov (United States)

    Antoniucci, S.; Nisini, B.; Biazzo, K.; Giannini, T.; Lorenzetti, D.; Sanna, N.; Harutyunyan, A.; Origlia, L.; Oliva, E.

    2017-10-01

    Aims: We aim to characterise the star-disk interaction region in T Tauri stars that show photometric and spectroscopic variability. Methods: We used the GIANO instrument at the Telescopio Nazionale Galileo to obtain near-infrared high-resolution spectra (R 50 000) of XZ Tau and DR Tau, which are two actively accreting T Tauri stars classified as EXors. Equivalent widths and profiles of the observed features are used to derive information on the properties of the inner disk, the accretion columns, and the winds. Results: Both sources display composite H I line profiles, where contributions from both accreting gas and high-velocity winds can be recognised. These lines are progressively more symmetric and narrower with increasing upper energy which may be interpreted in terms of two components with different decrements or imputed to self-absorption effects. XZ Tau is observed in a relatively high state of activity with respect to literature observations. The variation of the He I 1.08 μm line blue-shifted absorption, in particular, suggests that the inner wind has undergone a dramatic change in its velocity structure, connected with a recent accretion event. DR Tau has a more stable wind as its He I 1.08 μm absorption does not show variations with time in spite of strong variability of the emission component. The IR veiling in the two sources can be interpreted as due to blackbody emission at temperatures of 1600 K and 2300 K for XZ Tau and DR Tau, respectively, with emitting areas 30 times larger than the central star. While for XZ Tau these conditions are consistent with emission from the inner rim of the dusty disk, the fairly high temperature inferred for DR Tau might suggest that its veiling originates from a thick gaseous disk located within the dust sublimation radius. Strong and broad metallic lines, mainly from C I and Fe I, are detected in XZ Tau, similar to those observed in other EXor sources during burst phases. At variance, DR Tau shows weaker and

  18. Microsolvation of the acetanilide cation (AA(+)) in a nonpolar solvent: IR spectra of AA(+)-L(n) clusters (L = He, Ar, N2; n ≤ 10).

    Science.gov (United States)

    Schmies, Matthias; Patzer, Alexander; Schütz, Markus; Miyazaki, Mitsuhiko; Fujii, Masaaki; Dopfer, Otto

    2014-05-07

    Infrared photodissociation (IRPD) spectra of mass-selected cluster ions of acetanilide (N-phenylacetamide), AA(+)-Ln, with the ligands L = He (n = 1-2), Ar (n = 1-7), and N2 (n = 1-10) are recorded in the hydride stretch (amide A, νNH, νCH) and fingerprint (amide I-III) ranges of AA(+) in its (2)A'' ground electronic state. Cold AA(+)-Ln clusters are generated in an electron impact ion source, which predominantly produces the most stable isomer of a given cluster ion. Systematic vibrational frequency shifts of the N-H stretch fundamentals (νNH) provide detailed information about the sequential microsolvation process of AA(+) in a nonpolar (L = He and Ar) and quadrupolar (L = N2) solvent. In the most stable AA(+)-Ln clusters, the first ligand forms a hydrogen bond (H-bond) with the N-H proton of trans-AA(+) (t-AA(+)), whereas further ligands bind weakly to the aromatic ring (π-stacking). There is no experimental evidence for complexes with the less stable cis-AA(+) isomer. Quantum chemical calculations at the M06-2X/aug-cc-pVTZ level confirm the cluster growth sequence derived from the IR spectra. The calculated binding energies of De(H) = 720 and 1227 cm(-1) for H-bonded and De(π) = 585 and 715 cm(-1) for π-bonded Ar and N2 ligands in t-AA(+)-L are consistent with the observed photofragmentation branching ratios of AA(+)-Ln. Comparison between charged and neutral AA((+))-L dimers indicates that ionization switches the preferred ion-ligand binding motif from π-stacking to H-bonding. Electron removal from the HOMO of AA(+) delocalized over both the aromatic ring and the amide group significantly strengthens the C[double bond, length as m-dash]O bond and weakens the N-H bond of the amide group.

  19. Structural properties and UV to NIR absorption spectra of metal-free phthalocyanine (H2Pc) thin films P. B. Thakor, P. N. Gajjar and A. R. Jani: Different reference systems in the study of structural properties of some simple liquid metals Shazia Bashir, M. S. Rafique, M. Khaleeq-ur-Rahman, Faizan-ul-Haq and B. R. Alvina: CO2 and Nd:YAG laser radiation induced damage in aluminium Smail Bougouffa: The study of atomic transitions by use of Numerov technique in schematic model

    Science.gov (United States)

    El-Nahass, M. M.; Farid, A. M.; Attia, A. A.; Ali, H. A. M.

    The structural properties and absorption spectra of H2Pc thin films have been studied. The films used in these studies were thermally evaporated on glass/quartz substrates with thickness ranging from 60 to 460 nm. The XRD studies of H2Pc thin films showed that the as-deposited films have a-form with monoclinic system. The mean crystallite size (L), the dislocation density (d) and the strain (x) were evaluated. The molecular structure of H2Pc thin films is confirmed by analysis of (FTIR) spectra. The surface morphology of H2Pc thin films was examined by scanning electron microscope. The absorption spectra of H2Pc recorded in the UV - VIS - IR region for the as-deposited and the annealed thin films of different thickness have been analyzed. The spectra showed two absorption bands namely the Q-band and the Soret (B)-band. The Q-band shows its characteristic splitting (Davydove splitting) with DQ = 0.21 eV. Values of some important optical parameters, namely optical absorption coefficient (a¢), molar extinction coefficient (emolar), half-band-width (Dl), electronic dipole strength (q2) and oscillator strength (f) were calculated. The fundamental and the onset of the indirect energy gaps were also determined as 2.47 and 1.4 eV, respectively.

  20. DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

    Science.gov (United States)

    2017-10-31

    VC-nH2O for Small and Water-Dominated Molecular Clusters October 31, 2017 Approved for public release; distribution is unlimited. L. Huang S.g...Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters L. Huang,1 S.G...nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular

  1. FT-IR, FT-Raman, NMR studies and ab initio-HF, DFT-B3LYP vibrational analysis of 4-chloro-2-fluoroaniline.

    Science.gov (United States)

    Arivazhagan, M; Anitha Rexalin, D

    2012-10-01

    The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 4-chloro-2-fluoroaniline (CFA) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of ab initio and density functional theory (DFT) methods. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability (β(0)) of this novel molecular system and related properties (β, α(0) and Δα) of CFA are calculated using B3LYP/6-311++G(d,p) and HF/6-311++G(d,p) methods on the finite-field approach. The calculated results also show that the CFA molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The result confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The HOMO-LUMO energies UV-vis spectral analysis and MEP are performed by B3LYP/6-311++G(d,p) approach. A detailed interpretation of the infrared and Raman spectra of CFA is also reported based on total energy distribution (TED). The difference between the observed and scaled wave number values of the most of the fundamentals is very small. Copyright © 2012 Elsevier B.V. All rights reserved.

  2. [Effect of Charge-Transfer Complex on Ultraviolet-Visible (UV-Vis) Absorption Property of Chromophoric Dissolved Organic Matter (CDOM) in Waters of Typical Water-Level Fluctuation Zones of the Three Gorges Reservoir Areas].

    Science.gov (United States)

    Jiang, Tao; Liang, Jian; Zhang, Mu-xue; Wang, Ding-yong; Wei, Shi-qiang; Lu, Song

    2016-02-15

    As an important fraction of dissolved organic matter (DOM), chromophoric dissolved organic matter (CDOM) plays a key role in decision of the optical properties and photogeochemistry of DOM, and further affects pollutant fate and global carbon cycle. These optical properties are ascribed to two chromophoric systems including superposition of individual chromophores and charge-transfer (CT) complexation between electron donor (e.g., phenols and indoles) and acceptor (e.g., quinones and other oxidized aromatics) in DOM structures. Thus in this study, based on the "double-chromophoric system" model, DOM samples from four typical water-level fluctuation zones of Three Gorges Reservoir (TGR) areas were selected, to investigate the effect and contribution of charge-transfer complex to ultraviolet-visible (UV-Vis) absorption property of CDOM. Using NaBH, reduction method, original featureless absorption curve was classified into two independent curves caused by individual chromophoric group, which were derived from a simple superposition of independent chromophore and charge-transfer complex, respectively. Also, the changes in curve properties and specific parameters before and after NaBH4 reduction were compared. The results showed that in all DOM samples from the four sites of TGR, more than 35% of absorption was attributed from CT complex. Shibaozhai of Zhongxian and Zhenxi of Fuling showed the highest proportion ( > 50%). It suggested that the role of CT complex in CDOM property could not be neglected. After removal of CT complex, absorption curve showed blue-shift and CDOM concentration [a (355)] decreased significantly. Meanwhile, because of deforming of bonds by reduction, DOM structures became more dispersive and the molecular size was decreased, resulting in the lower spectral slope (S) observed, which evidentially supported that the supermolecular association structure of DOM was self-assembled through CT complex. Meanwhile, deceasing hydrophobic components led

  3. Antagonistic properties of a natural product-Bicuculline with the gamma-aminobutyric acid receptor: studied through electrostatic potential mapping, electronic and vibrational spectra using ab initio and density functional theory.

    Science.gov (United States)

    Srivastava, Anubha; Tandon, Poonam; Jain, Sudha; Asthana, B P

    2011-12-15

    (+)-Bicuculline (hereinafter referred to as bicuculline), a phthalide isoquinoline alkaloid is of current interest as an antagonist of gamma-aminobutyric acid (GABA). Its inhibitor properties have been studied through molecular electrostatic potential (MEP) mapping of this molecule and GABA receptor. The hot site on the potential surface of bicuculline, which is also isosteric with GABA receptor, has been used to interpret the inhibitor property. A systematic quantum chemical study of the possible conformations, their relative stabilities, FT-Raman, FT-IR and UV-vis spectroscopic analysis of bicuculline has been reported. The optimized geometries, wavenumber and intensity of the vibrational bands of all the conformers of bicuculline have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP functional and 6-311G(d,p) basis set. Mulliken atomic charges, HOMO-LUMO gap ΔE, ionization potential, dipole moments and total energy have also been obtained for the optimized geometries of both the molecules. TD-DFT method is used to calculate the electronic absorption parameters in gas phase as well as in solvent environment using integral equation formalism-polarizable continuum model (IEF-PCM) employing 6-31G basis set and the results thus obtained are compared with the UV absorption spectra. The combination of experimental and calculated results provides an insight into the structural and vibrational spectroscopic properties of bicuculline. Copyright © 2011 Elsevier B.V. All rights reserved.

  4. FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one.

    Science.gov (United States)

    Muthu, S; Prasath, M; Paulraj, E Isac; Balaji, R Arun

    2014-01-01

    The Fourier Transform infrared and Fourier Transform Raman spectra of 7-chloro-5 (2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one (7C3D4B) were recorded in the regions 4000-400 and 4000-100 cm(-1), respectively. The appropriate theoretical spectrograms for the IR and Raman spectra of the title molecule were also constructed. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they supported each other. Stability of the molecule arising from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond-like weak interaction has been analyzed using natural bond orbital (NBO) analysis by using B3LYP/6-31G(d,p) method. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second-order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ, and Δα) are calculated using HF/6-31G(d,p) and B3LYP/6-31G(d,p) methods based on the finite-field approach. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. Emission from water vapor and absorption from other gases at 5-7.5 μm in Spitzer-IRS Spectra Of Protoplanetary Disks

    Energy Technology Data Exchange (ETDEWEB)

    Sargent, B. A. [Center for Imaging Science and Laboratory for Multiwavelength Astrophysics, Rochester Institute of Technology, 54 Lomb Memorial Drive, Rochester, NY 14623 (United States); Forrest, W.; Watson, Dan M.; Kim, K. H.; Richter, I.; Tayrien, C. [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); D' Alessio, P.; Calvet, N. [Department of Astronomy, The University of Michigan, 500 Church Street, 830 Dennison Building, Ann Arbor, MI 48109 (United States); Furlan, E. [National Optical Astronomy Observatory, 950 North Cherry Avenue, Tucson, AZ 85719 (United States); Green, J. [Department of Astronomy, University of Texas, 1 University Station, Austin, TX 78712 (United States); Pontoppidan, K., E-mail: baspci@rit.edu [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States)

    2014-09-10

    We present spectra of 13 T Tauri stars in the Taurus-Auriga star-forming region showing emission in Spitzer Space Telescope Infrared Spectrograph 5-7.5 μm spectra from water vapor and absorption from other gases in these stars' protoplanetary disks. Seven stars' spectra show an emission feature at 6.6 μm due to the ν{sub 2} = 1-0 bending mode of water vapor, with the shape of the spectrum suggesting water vapor temperatures >500 K, though some of these spectra also show indications of an absorption band, likely from another molecule. This water vapor emission contrasts with the absorption from warm water vapor seen in the spectrum of the FU Orionis star V1057 Cyg. The other 6 of the 13 stars have spectra showing a strong absorption band, peaking in strength at 5.6-5.7 μm, which for some is consistent with gaseous formaldehyde (H{sub 2}CO) and for others is consistent with gaseous formic acid (HCOOH). There are indications that some of these six stars may also have weak water vapor emission. Modeling of these stars' spectra suggests these gases are present in the inner few AU of their host disks, consistent with recent studies of infrared spectra showing gas in protoplanetary disks.

  6. New approach for determination of the influence of long-range order and selected ring oscillations on IR spectra in zeolites

    Science.gov (United States)

    Mikuła, Andrzej; Król, Magdalena; Mozgawa, Włodzimierz; Koleżyński, Andrzej

    2018-04-01

    Vibrational spectroscopy can be considered as one of the most important methods used for structural characterization of various porous aluminosilicate materials, including zeolites. On the other hand, vibrational spectra of zeolites are still difficult to interpret, particularly in the pseudolattice region, where bands related to ring oscillations can be observed. Using combination of theoretical and computational approach, a detailed analysis of these regions of spectra is possible; such analysis should be, however, carried out employing models with different level of complexity and simultaneously the same theory level. In this work, an attempt was made to identify ring oscillations in vibrational spectra of selected zeolite structures. A series of ab initio calculations focused on S4R, S6R, and as a novelty, 5-1 isolated clusters, as well as periodic siliceous frameworks built from those building units (ferrierite (FER), mordenite (MOR) and heulandite (HEU) type) have been carried out. Due to the hierarchical structure of zeolite frameworks it can be expected that the total envelope of the zeolite spectra should be with good accuracy a sum of the spectra of structural elements that build each zeolite framework. Based on the results of HF calculations, normal vibrations have been visualized and detailed analysis of pseudolattice range of resulting theoretical spectra have been carried out. Obtained results have been applied for interpretation of experimental spectra of selected zeolites.

  7. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.

    Science.gov (United States)

    Sebastian, S; Sundaraganesan, N; Karthikeiyan, B; Srinivasan, V

    2011-02-01

    The Fourier transform infrared (FT-IR) and FT-Raman of 4-methyl-2-cyanobiphenyl (4M2CBP) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of 4M2CBP are calculated using HF/6-311G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. Copyright © 2010 Elsevier B.V. All rights reserved.

  8. Spatially resolved star formation and dust attenuation in Mrk 848: Comparison of the integral field spectra and the UV-to-IR SED

    Science.gov (United States)

    Yuan, Fang-Ting; Argudo-Fernández, María; Shen, Shiyin; Hao, Lei; Jiang, Chunyan; Yin, Jun; Boquien, Médéric; Lin, Lihwai

    2018-05-01

    We investigate the star formation history and the dust attenuation in the galaxy merger Mrk 848. Thanks to the multiwavelength photometry from the ultraviolet (UV) to the infrared (IR), and MaNGA's integral field spectroscopy, we are able to study this merger in a detailed way. We divide the whole merger into the core and tail regions, and fit both the optical spectrum and the multi-band spectral energy distribution (SED) to models to obtain the star formation properties for each region respectively. We find that the color excess of stars in the galaxy E(B-V)sSED measured with the multi-band SED fitting is consistent with that estimated both from the infrared excess (the ratio of IR to UV flux) and from the slope of the UV continuum. Furthermore, the reliability of the E(B-V)sSED is examined with a set of mock SEDs, showing that the dust attenuation of the stars can be well constrained by the UV-to-IR broadband SED fitting. The dust attenuation obtained from optical continuum E(B-V)sspec is only about half of E(B-V)sSED. The ratio of the E(B-V)sspec to the E(B-V)g obtained from the Balmer decrement is consistent with the local value (around 0.5). The difference between the results from the UV-to-IR data and the optical data is consistent with the picture that younger stellar populations are attenuated by an extra dust component from the birth clouds compared to older stellar populations which are only attenuated by the diffuse dust. Both with the UV-to-IR SED fitting and the spectral fitting, we find that there is a starburst younger than 100 Myr in one of the two core regions, consistent with the scenario that the interaction-induced gas inflow can enhance the star formation in the center of galaxies.

  9. FT-IR and FT-Raman spectra of 5-chlorocytosine: Solid state simulation and tautomerism. Effect of the chlorine substitution in the Watson-Crick base pair 5-chlorodeoxycytidine-deoxyguanosine

    Science.gov (United States)

    Alcolea Palafox, M.; Rastogi, V. K.; Singh, S. P.

    2018-01-01

    The laser Raman and IR spectra of 5-chlorocytosine have been recorded and accurately assigned in the solid state using Density functional calculations (DFT) together with the linear scaling equation procedure (LSE) and the solid state simulation of the crystal unit cell through a tetramer form. These results remarkably improve those reported previously by other authors. Several new scaling equations were proposed to be used in related molecules. The six main tautomers of the biomolecule 5-chlorocytosine were determined and optimized at the MP2 and CCSD levels, using different basis sets. The relative stabilities were compared with those obtained in cytosine and their 5-halo derivatives. Several relationships between energies, geometric parameters and NBO atomic charges were established. The effect of the chlorine substitution in the fifth position was evaluated through the stability of the Watson-Crick (WC) base pair of 5-chlorodeoxycytidine with deoxyguanosine, and through their vibrational spectra.

  10. THE STUDY OF CLINOPTILOLITE MODIFIED WITH3d METALS HALIDES BY IR AND DIFFUSE REFLECTANCE SPECTROSCOPY

    Directory of Open Access Journals (Sweden)

    T. L. Rakitskaya

    2015-11-01

    Full Text Available The results of investigation of natural clinoptilolite (N-CLI and that modified with 3d metal halides (MeCl2/N-CLI, where Me are Cu, Co, and Mn by IR and diffuse reflectance spectroscopy are summarized. A band at 3437 cm-1 assigned to stretching vibrations of hydroxyl groups (nOH is found in the IR spectrum of the N-CLI sample. A location of the band was practically the same as for all above MeCl2/N-CLI samples. A band of middle intensity at 1638 cm-1 in the range of deformation vibrations of zeolite water observed in the IR spectrum of N-CLI slightly displays to lower frequencies in the case of the modified samples. An intensive wide band of a complex shape in the range from 1250 to 980 cm-1 assigned to Si–O–Si and Si–O–Al vibrations appears in IR spectra of all samples. A doublet band of middle intensity at 797 and 778 cm-1 is assigned to external symmetric stretching T-O vibrations and a band at 606 cm-1-to vibrations of a double ring. A location of the above bands is the same for all listed samples but their intensity is higher for MnCl2/N-CLI and CoCl2/N-CLI samples. After the reaction with ozone, significant changes in the IR spectra are observed only for MnCl2/N-CLI. They are due to MnO2 formation on the clinoptilolite surface resulting in a high frequency displacement of some bands. Based on UV-vi spectroscopy results, it is reasonable to make conclusions about the coordination and valence state of a central atom in the MeCl2/N-CLI samples under study. A location of charge transfer bands for these samples only slightly differs from that for N-CLI however the intensity of such bands increases for the MeCl2/N-CLI samples. The UV-vis spectrum of MnCl2/N-CLI changes after the reaction with ozone: the appearance of new bands of  charge transfer at 363 and 354 nm and also the two-fold increase in intensity of a charge transfer band at 272 nm in comparison with those of N-CLI and MnCl2/N-CLI are the evidence of change in both the

  11. Emission spectra of photoionized plasmas induced by intense EUV pulses: Experimental and theoretical investigations

    Science.gov (United States)

    Saber, Ismail; Bartnik, Andrzej; Skrzeczanowski, Wojciech; Wachulak, Przemysław; Jarocki, Roman; Fiedorowicz, Henryk

    2017-03-01

    Experimental measurements and numerical modeling of emission spectra in photoionized plasma in the ultraviolet and visible light (UV/Vis) range for noble gases have been investigated. The photoionized plasmas were created using laser-produced plasma (LPP) extreme ultraviolet (EUV) source. The source was based on a gas puff target; irradiated with 10ns/10J/10Hz Nd:YAG laser. The EUV radiation pulses were collected and focused using grazing incidence multifoil EUV collector. The laser pulses were focused on a gas stream, injected into a vacuum chamber synchronously with the EUV pulses. Irradiation of gases resulted in a formation of low temperature photoionized plasmas emitting radiation in the UV/Vis spectral range. Atomic photoionized plasmas produced this way consisted of atomic and ionic with various ionization states. The most dominated observed spectral lines originated from radiative transitions in singly charged ions. To assist in a theoretical interpretation of the measured spectra, an atomic code based on Cowan's programs and a collisional-radiative PrismSPECT code have been used to calculate the theoretical spectra. A comparison of the calculated spectral lines with experimentally obtained results is presented. Electron temperature in plasma is estimated using the Boltzmann plot method, by an assumption that a local thermodynamic equilibrium (LTE) condition in the plasma is validated in the first few ionization states. A brief discussion for the measured and computed spectra is given.

  12. Infrared spectra of mineral species

    CERN Document Server

    Chukanov, Nikita V

    2014-01-01

    This book details more than 3,000 IR spectra of more than 2,000 mineral species collected during last 30 years. It features full descriptions and analytical data of each sample for which IR spectrum was obtained.

  13. Elimination of interference from water in KBr disk FT-IR spectra of solid biomaterials by chemometrics solved with kinetic modeling

    Science.gov (United States)

    Infrared analysis of proteins and polysaccharides by the well known KBr disk technique is notoriously frustrated and defeated by absorbed water interference in the important amide and hydroxyl regions of spectra. This interference has too often been overlooked or ignored even when the resulting dist...

  14. Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations.

    Science.gov (United States)

    Ramalingam, S; Jayaprakash, A; Mohan, S; Karabacak, M

    2011-11-01

    FT-IR and FT-Raman (4000-100 cm(-1)) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational frequencies obtained by HF and DFT (LSDA/B3LYP/B3PW91) at 6-31G(d,p) and 6-311G(d,p) basis sets. The results of the calculations have been used to simulate IR and Raman spectra for the molecule that showed good agreement with the observed spectra. The potential energy distribution (PED) corresponding to each of the observed frequencies are calculated which confirms the reliability and precision of the assignment and analysis of the vibrational fundamentals modes. The oscillation of vibrational frequencies of butadiene due to the couple of methyl group is also discussed. A study on the electronic properties such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties of the title compound at different temperatures reveal the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H). Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.

  15. IR and Raman spectra of LaH(SeO3)2 and FeH(SeO3)2

    International Nuclear Information System (INIS)

    Ratheesh, R.; Suresh, G.; Nayar, V.U.; Morris, R.E.

    1995-01-01

    The infrared and Raman spectra of LaH(SeO 3 ) 2 and FeH(SeO 3 ) 2 crystals are recorded and analysed. Bands confirm the coexistence of HSeO 3 - and SeO 3 2- ions in both LaH(SeO 3 ) 2 and FeH(SeO 3 ) 2 crystals. The Se-OH stretching vibrations are observed to be at lower wavenumbers in LaH(SeO 3 ) 2 than that in the iron compound in agreement with the short O-O distance in the former. Observed bands indicate that the SeO 3 2- ions are more angularly distorted in FeH(SeO 3 ) 2 crystal. ABC bands, characteristic of strong hydrogen bonded systems are observed in the infrared spectra of both the crystals. (author). 15 refs., 2 figs., 1 tab

  16. Far-UV, visible, and near-IR reflectance spectra of frosts of H2O, CO2, NH3 and SO2

    Science.gov (United States)

    Hapke, B.; Wells, E.; Wagner, J.; Partlow, W.

    1981-01-01

    Measurements in the 0.1-2.5 micron range are presented for the reflectance spectra of the frosts of several volatiles pertinent to the study of comet nuclei. The frost spectra have distinctive features permitting their identification by spectroscopic reflectance remote sensing, notably in the far UV. It is found that: (1) H2O has a minimum at 0.16 microns and a maximum at 0.13 microns; (2) CO2 has minima near 0.21, 0.18 and 0.125 microns, with maxima at 0.19, 0.135 and 0.120 microns; (3) NH3 is bright at wavelengths longer than 0.21 microns, where reflectance drops to a value of only a few per cent at shorter wavelengths; (4) SO2 has a sharp drop at 0.32 microns, with a minimum at 0.18 microns and a maximum at 0.13 microns. The features in the frost spectra largely correspond to absorption line bands in the gas phase.

  17. FT-IR, FT-Raman, UV-visible, and NMR spectroscopy and vibrational properties of the labdane-type diterpene 13-epi-sclareol.

    Science.gov (United States)

    Chain, Fernando E; Leyton, Patricio; Paipa, Carolina; Fortuna, Mario; Brandán, Silvia A

    2015-03-05

    In this work, FT-IR, FT-Raman, UV-Visible and NMR spectroscopies and density functional theory (DFT) calculations were employed to study the structural and vibrational properties of the labdane-type diterpene 13-epi-sclareol using the hybrid B3LYP method together with the 6-31G(∗) basis set. Three stable structures with minimum energy found on the potential energy curves (PES) were optimized, and the corresponding molecular electrostatic potentials, atomic charges, bond orders, stabilization energies and topological properties were computed at the same approximation level. The complete assignment of the bands observed in the vibrational spectrum of 13-epi-sclareol was performed taking into account the internal symmetry coordinates for the three structures using the scaled quantum mechanical force field (SQMFF) methodology at the same level of theory. In addition, the force constants were calculated and compared with those reported in the literature for similar compounds. The predicted vibrational spectrum and the calculated (1)H NMR and (13)C NMR chemical shifts are in good agreement with the corresponding experimental results. The theoretical UV-Vis spectra for the most stable structure of 13-epi-sclareol demonstrate a better correlation with the corresponding experimental spectrum. The study of the three conformers by means of the theory of atoms in molecules (AIM) revealed different H bond interactions and a strong dependence of the interactions on the distance between the involved atoms. Furthermore, the natural bond orbital (NBO) calculations showed the characteristics of the electronic delocalization for the two six-membered rings with chair conformations. Copyright © 2014 Elsevier B.V. All rights reserved.

  18. Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

    Science.gov (United States)

    Sinha, Leena; Karabacak, Mehmet; Narayan, V.; Cinar, Mehmet; Prasad, Onkar

    2013-05-01

    Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated.

  19. NEAR-IR TWO PHOTON MICROSCOPY IMAGING OF SILICA NANOPARTICLES FUNCTIONALIZED WITH ISOLATED SENSITIZED Yb(III) CENTERS

    Energy Technology Data Exchange (ETDEWEB)

    Lapadula, Giuseppe; Bourdolle, Adrien; Allouche, Florian; Conley, Matthew P.; Maron, Laurent; Lukens, Wayne W.; Guyot, Yannick; Andraud, Chantal; Brasselet, Sophie; Copé; ret, Christophe; Maury, Olivier; Andersen, Richard A.

    2013-01-12

    Bright nano objects emitting in the near infrared with a maximal cross section of 41.4 x 103 GM (Goppert Mayer), were prepared by implanting ca. 180 4,4 diethylaminostyryl 2,2 bipyridine (DEAS) Yb(III) complexes on the surface of 12 nm silica nanoparticles. The surface complexes ([DEAS Ln SiO2], Ln =Y,Yb) were characterized using IR, solid state NMR, UV Vis, EXAFS spectroscopies in combination with the preparation and characterization of similar molecular analogues by analytical techniques (IR, solution NMR, UV Vis, X ray crystallography) as well as DFT calculations. Starting from the partial dehydroxylation of the silica at 700 C on high vacuum having 0.8 OH.nm 2, the grafting of Ln(N(SiMe3)2)3 generate ≤SiO Ln(N(SiMe3)2)2, which upon thermal step and coordination of the DEAS chromophore yields (≤SiO)3Ln(DEAS). Surface and molecular analogues display similar properties, in terms of DEAS binding constants absorption maxima and luminescence properties (intense emission band assigned to a ligand centered CT fluorescence and life time) in the solid state, consistent with the molecular nature of the surface species. The densely functionalized nanoparticles can be dispersed via ultra-sonication in small ca. 15-20 nm aggregates (1 to 6 elementary particles) that were detected using two photon microscopy imaging at 720 nm excitation, making them promising nano objects for bio imaging.

  20. Optical spectra of Zn{sub 1-x}Be{sub x}Te mixed crystals determined by IR-VIS-UV ellipsometry and photoluminescence measurements

    Energy Technology Data Exchange (ETDEWEB)

    Wronkowska, A.A., E-mail: aleksandra.wronkowska@utp.edu.p [Institute of Mathematics and Physics, University of Technology and Life Sciences, S. Kaliskiego 7, PL-85796 Bydgoszcz (Poland); Arwin, H. [Department of Physics, Chemistry and Biology, Linkoeping University, SE-58183 Linkoeping (Sweden); Firszt, F.; Legowski, S. [Institute of Physics, Nicholas Copernicus University, Grudziadzka 5, PL-87100 Torun (Poland); Wronkowski, A.; Skowronski, L. [Institute of Mathematics and Physics, University of Technology and Life Sciences, S. Kaliskiego 7, PL-85796 Bydgoszcz (Poland)

    2011-02-28

    Spectroscopic ellipsometry in the photon energy range from 0.04 eV to 6.50 eV is used for investigation of the optical response of Zn{sub 1-x}Be{sub x}Te crystals grown by a high-pressure Bridgman method in the composition range x {<=} 0.12. Infrared spectra display absorption bands centred between 411 cm{sup -1} and 420 cm{sup -1} associated with BeTe-type optical phonon modes. The positions of the transverse-optical and longitudinal-optical phonon modes have been found by modelling the line shape of the complex dielectric functions, {epsilon}-tilde and Im(-{epsilon}-tilde{sup -1}), using a classical damped Lorentzian oscillator approach. Ellipsometric measurements in the VIS-UV range allow determination of the fundamental energy-gap (E{sub 0}) and the higher threshold energies (E{sub 1}, E{sub 1} + {Delta}{sub 1}, E{sub 2}) originating from the band edge and spin-orbit splitting critical points. We have found that the Be content x = 0.12 causes an increase of the fundamental energy gap about 0.15 eV at room temperature when compared to the E{sub 0} = 2.23 eV of ZnTe crystal at the same temperature. Photoluminescence spectra were measured in the temperature range from 30 K to room temperature. Luminescence at temperature T > 200 K is very weak. The peak positions of the exciton emission lines agree well with the E{sub 0} band-gaps derived from ellipsometric data if corrected for their temperature dependence.

  1. Ab initio and DFT study of hydrogen bond interactions between ascorbic acid and dimethylsulfoxide based on FT-IR and FT-Raman spectra

    Science.gov (United States)

    Niazazari, Naser; Zatikyan, Ashkhen L.; Markarian, Shiraz A.

    2013-06-01

    The hydrogen bonding of 1:1 complexes formed between L-ascorbic acid (LAA) and dimethylsulfoxide (DMSO) has been studied by means of ab initio and density functional theory (DFT) calculations. Solutions of L-ascorbic acid (AA) in dimethylsulfoxide (DMSO) have been studied by means of both FT-IR (4000-220 cm-1) and FT-Raman spectroscopy. Ab initio Hartree-Fock (HF) and DFT methods have been used to determine the structure and energies of stable conformers of various types of L-AA/DMSO complexes in gas phase and solution. The basis sets 6-31++G∗∗ and 6-311+G∗ were used to describe the structure, energy, charges and vibrational frequencies of interacting complexes in the gas phase. The optimized geometric parameters and interaction energies for various complexes at different theories have been estimated. Binding energies have been corrected for basis set superposition error (BSSE) and harmonic vibrational frequencies of the structures have been calculated to obtain the stable forms of the complexes. The self-consistent reaction field (SCRF) has been used to calculate the effect of DMSO as the solvent on the geometry, energy and charges of complexes. The solvent effect has been studied using the Onsager models. It is shown that the polarity of the solvent plays an important role on the structures and relative stabilities of different complexes. The results obtained show that there is a satisfactory correlation between experimental and theoretical predictions.

  2. FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

    Science.gov (United States)

    Mariappan, G.; Sundaraganesan, N.

    2014-04-01

    Vibrational assignments for the 7-amino-2-methylchromone (abbreviated as 7A2MC) molecule using a combination of experimental vibrational spectroscopic measurements and ab initio computational methods are reported. The optimized geometry, intermolecular hydrogen bonding, first order hyperpolarizability and harmonic vibrational wavenumbers of 7A2MC have been investigated with the help of B3LYP density functional theory method. The calculated molecular geometry parameters, the theoretically computed vibrational frequencies for monomer and dimer and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-31 + G(d,p) basis set were found to yield results that are very comparable to experimental IR and Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program. Natural Bond Orbital (NBO) study revealed the characteristics of the electronic delocalization of the molecular structure. 13C and 1H NMR spectra have been recorded and 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method. Furthermore, All the possible calculated values are analyzed using correlation coefficients linear fitting equation and are shown strong correlation with the experimental data.

  3. Conformation of the azo bond and its influence on the molecular and crystal structures, IR and Raman spectra, and electron properties of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine - Quantum chemical DFT calculations

    Science.gov (United States)

    Michalski, J.; Bryndal, I.; Lorenc, J.; Hermanowicz, K.; Janczak, J.; Hanuza, J.

    2018-02-01

    The crystal and molecular structures of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine have been determined by X-ray diffraction and quantum chemical DFT calculations. The crystal is monoclinic, space group Cc (No. 9) with Z = 4 with the unit cell parameters: a = 12.083(7), b = 12.881(6), c = 8.134(3) Å and β = 97.09(5)°. The azo-bridge appears in the trans conformation in which C2-N2-N2‧-C1‧ torsion angle takes a value - 178.6(3)°, whereas the dihedral angle between the planes of the phenyl and pyridine rings is 3.5(2)°. The IR and Raman spectra measured in the temperature range 80-350 K and quantum chemical calculations with the use of B3LYP/6-311G(2d,2p) approach confirmed the trans configuration of the azo-bridge as the most stable energetically and allowed determination of the energy other virtual structures. The observed effects were used in the discussion of vibrational dynamics of the studied compound. The energy gap between cis and trans conformers equals to 1.054 eV (0.03873 Hartree). The electron absorption and emission spectra have been measured and analyzed on the basis of DFT calculations. The life time of the excited state is 12 μs and the Stokes shift is close to 5470 cm- 1.

  4. Synthesis and Evaluation of Changes Induced by Solvent and Substituent in Electronic Absorption Spectra of New Azo Disperse Dyes Containig Barbiturate Ring

    Directory of Open Access Journals (Sweden)

    Hooshang Hamidian

    2013-01-01

    Full Text Available Six azo disperse dyes were prepared by diazotizing 4-amino hippuric acid and coupled with barbituric acid and 2-thiobarbituric acid. Then, the products were reacted with aromatic aldehyde, sodium acetate, and acetic anhydride, and oxazolone derivatives were formed. Characterization of the dyes was carried out by using UV-Vis, FT-IR, 1H NMR and 13C NMR, and mass spectroscopic techniques. The solvatochromic behavior of azo disperse dyes was evaluated in various solvents. The effects of substituents of aromatic aldehyde, barbiturate, and thiobarbiturate ring on the color of dyes were investigated.

  5. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.

    Science.gov (United States)

    Muthu, S; Elamurugu Porchelvi, E

    2013-11-01

    The Fourier Transform Infrared (FT-IR) and FT-Raman of N,N-diethyl-4-methylpiperazine-1-carboxamide (NND4MC) have been recorded and analyzed. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d,p) and 6-311G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ(*) and π(*) antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using Density Functional Theory (DFT/B3LYP) with 6-31G(d,p) and 6-311G(d,p) basis sets. The calculated results also show that the NND4MC molecule may have microscopy nonlinear optical (NLO) behavior with non zero values. Mulliken atomic charges of NND4MC were calculated. The (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT methods. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed. Copyright © 2013 Elsevier B

  6. Color change of tourmaline by heat treatment and electron beam irradiation: UV-Visible, EPR, and Mid-IR spectroscopic analyses

    Science.gov (United States)

    Maneewong, Apichate; Seong, Baek Seok; Shin, Eun Joo; Kim, Jeong Seog; Kajornrith, Varavuth

    2016-01-01

    The color of pink tourmaline gemstone changed to colorless when heating at temperature of 600 °C in air. This colorless tourmaline recovered its pink color when irradiated with an electron beam (e-beam) of 800 kGy. The origin of the color change was investigated in three types of tourmaline gemstones, two pink are from Afghanistan and one green are from Nigeria, by using Ultraviolet-visible spectroscopy (UV-Vis), Fourier-transform infrared spectroscopy (FTIR), Electron paramagnetic resonance (EPR), and Energy Dispersive X-ray Fluorescence (EDXRF). The UV-Vis absorption spectrum of the pink tourmaline with higher Mn concentration (T2, 0.24 wt%) showed characteristic absorption peaks originating from the Mn3+ color center: two absorption bands centered at wavelength of 396 and 520 nm, respectively. Both absorption bands disappeared when heated in air at 600 °C and then reappeared when irradiated with an e-beam at 800 kGy. EPR T2 spectra showed that the color change was related to the valence change of Mn3+ to Mn2+ and vice versa. The pink tourmaline of lower MnO content (T1, 0.08 wt%) also became colorless when heated, but the color was not recovered when the gemstone underwent e-beam irradiation. Instead, a yellow color was obtained. UV-Vis and FTIR spectra indicated that this yellow color originated from a decomposition of the hydroxyl group (-OH) into O- and Ho by the e-beam irradiation. Green tourmaline did not show any color change with either heat treatment or e-beam irradiation.

  7. Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

    Science.gov (United States)

    Sheikhi, Masoome; Shahab, Siyamak; Khaleghian, Mehrnoosh; Hajikolaee, Fatemeh Haji; Balakhanava, Iryna; Alnajjar, Radwan

    2018-05-01

    In the present work the adsorption properties of the molecule Resveratrol (RSV) (trans-3,5,4‧-Trihydroxystilbene) on CNT(8,0-10) nanotube was investigated by Density Functional Theory (DFT) in the gaseous phase for the first time. The non-bonded interaction effects of compounds RSV and CNT(8,0-10) nanotube on the electronic properties, chemical shift tensors and natural charge were determined and discussed. The electronic spectra of the RSV and the complex CNT(8,0-10)/RSV in the gaseous phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for investigation of the maximum wavelength value of the RSV before and after the non-bonded interaction with the CNT(8,0-10) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex RSV at maximum wavelength.

  8. Quantitative gas analysis with FT-IR

    DEFF Research Database (Denmark)

    Bak, J.; Larsen, A.

    1995-01-01

    Calibration spectra of CO in the 2.38-5100 ppm concentration range (22 spectra) have been measured with a spectral resolution of 4 cm(-1), in the mid-IR (2186-2001 cm(-1)) region, with a Fourier transform infrared (FT-IR) instrument. The multivariate calibration method partial least-squares (PLS1...

  9. Applicability of a prototype for determination of absorbed dose using brachytherapy equipment with Ir-192 sources

    International Nuclear Information System (INIS)

    Souza, Vivianne Lucia Bormann; Almeida, Mayara Gabriella Oliveira de; Vieira, Rafaela Etelvina de Amorim; Silva, Waldecy Ananias da; Nascimento, Rizia Keila

    2014-01-01

    This work aims at the development and improvement of a device to perform the absolute dosimetry sources of Ir-192 using the Fricke solution contained in a flask. The Fricke solution used was prepared using amounts of ferrous ammonium sulfate, sodium chloride and sulfuric acid, diluted with water tri distilled pre-established in the literature. The spectrophotometer used was a UV-VIS spectrophotometer (Beckman DU-640 Counter) for measuring the optical density at wavelength 304 nm. The calculation for determining the radial dose takes into account the radial distance and the angle formed with the transverse axis of the source. As the results obtained can be seen that the states of Pernambuco, Ceara, Paraiba e Piaui are in accordance with the recommendations of international standards of the International Atomic Energy Agency (IAEA), which considers not acceptable a difference greater than 5% of prescribed dose and measured dose

  10. Isolated Gramicidin Peptides Probed by IR Spectroscopy

    NARCIS (Netherlands)

    Rijs, A. M.; Kabelac, M.; Abo-Riziq, A.; Hobza, P.; de Vries, M. S.

    2011-01-01

    We report double-resonant IR/UV ion-dip spectroscopy of neutral gramicidin peptides in the gas phase. The IR spectra of gramicidin A and C, recorded in both the 1000 cm(-1) to 1800 cm(-1) and the 2700 to 3750 cm(-1) region, allow structural analysis. By studying this broad IR range, various local

  11. Interaction Between New Anti-cancer Drug Syndros and CNT(6,6-6) Nanotube for Medical Applications: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited state), FMO, MEP and HOMO-LUMO Investigation

    Science.gov (United States)

    Sheikhi, Masoome; Shahab, Siyamak; Khaleghian, Mehrnoosh; Kumar, Rakesh

    2018-03-01

    In the present work, Density Functional Theory (DFT) was first time employed to investigate the interaction between new drug (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (Syndros) and the CNT(6,6-6) Nanotube in the gaseous phase. The interaction effects of compounds Syndros and CNT (6,6-6) nanotube on the electronic properties, chemical shift tensors and natural charge was also determined and discussed. The electronic spectra of the Syndros and the complex CNT(6,6-6)/Syndros in the gas phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for the formation of adsorption effect on maximum wavelength of the Syndros. Nucleus-Independent Chemical Shifts (NICS) calculations have also been carried out for the compound Syndors and the complex CNT(6,6-6)/Syndros and the aromaticity of the compound Syndors before and after interaction with the CNT(6,6-6) Nanotube was investigated.

  12. Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation.

    Science.gov (United States)

    Seibert, Jakob; Bannwarth, Christoph; Grimme, Stefan

    2017-08-30

    A fully quantum mechanical (QM) treatment to calculate electronic absorption (UV-vis) and circular dichroism (CD) spectra of typical biomolecules with thousands of atoms is presented. With our highly efficient sTDA-xTB method, spectra averaged along structures from molecular dynamics (MD) simulations can be computed in a reasonable time frame on standard desktop computers. This way, nonequilibrium structure and conformational, as well as purely quantum mechanical effects like charge-transfer or exciton-coupling, are included. Different from other contemporary approaches, the entire system is treated quantum mechanically and neither fragmentation nor system-specific adjustment is necessary. Among the systems considered are a large DNA fragment, oligopeptides, and even entire proteins in an implicit solvent. We propose the method in tandem with experimental spectroscopy or X-ray studies for the elucidation of complex (bio)molecular structures including metallo-proteins like myoglobin.

  13. Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians.

    Science.gov (United States)

    Ghosh, Soumen; Andersen, Amity; Gagliardi, Laura; Cramer, Christopher J; Govind, Niranjan

    2017-09-12

    We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV/vis spectra of medium-sized systems such as P3B2 and f-coronene, and in addition much larger systems such as ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. Even though we only consider the INDO/S Hamiltonian in this work, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree-Fock Hamiltonians in general.

  14. Analysis of the structure and the FT-IR and Raman spectra of 2-(4-nitrophenyl)-4H-3,1-benzoxazin-4-one. Comparisons with the chlorinated and methylated derivatives

    Science.gov (United States)

    Castillo, María V.; Rudyk, Roxana A.; Davies, Lilian; Brandán, Silvia Antonia

    2017-07-01

    In this work, the structural, topological and vibrational properties of the monomer and three dimers of the 2-(4-nitrophenyl)-4H-3,1-benzoxazin-4-one (NPB) derivative were studied combining the experimental FTIR and FT-Raman spectra in the solid phase with DFT calculations. Here, Natural Bond Orbital (NBO), Atoms in Molecules (AIM) and HOMO and LUMO calculations were performed by using the hybrid B3LYP/6-31G*and B3LYP/6-311++G** methods in order to compute those properties and to predict their reactivities. The comparisons with the properties reported for the chlorinated (Cl-PB) and methylated (CH3-PB) derivatives at the same levels of theory can be clearly justified by the activating (CH3) and deactivating (NO2 and Cl) characteristics of the different groups linked to oxaxin rings. The NBO and AIM studies evidence the following stability orders: Cl-PB > NO2-PB > CH3-PB in very good concordance with the f(νC23-X26) force constants values. The frontier orbitals analyses reveal that the Cl-PB and NO2-PB derivatives have good stabilities and high chemical hardness while CH3-PB has a higher chemical reactivity. On the other hand, the complete vibrational assignments for monomer and dimers species of NPB were presented. The presence of the IR bands at 1574 and 1037 cm-1 and, of the Raman bands at 1571 and 1038 cm-1 support clearly the presence of the different dimeric species proposed for NPB.

  15. Applicability of a prototype for determination of absorbed dose using brachytherapy equipment with Ir-192 sources; Aplicabilidade de um prototipo para determinacao da dose absorvida utilizando equipamentos de braquiterapia com fontes de IR-192

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Vivianne Lucia Bormann; Almeida, Mayara Gabriella Oliveira de; Vieira, Rafaela Etelvina de Amorim; Silva, Waldecy Ananias da; Nascimento, Rizia Keila, E-mail: vlsouza@cnen.gov.br, E-mail: mayaradqf@hotmail.com, E-mail: rodriguesss@hootmail.com, E-mail: waldecy@cnen.gov.br, E-mail: riziakeila@hotmail.com [Centro Regional de Ciencias Nucleares do Nordeste (CRCN-NE/CNEN-PE), Recife, PE (Brazil)

    2014-07-01

    This work aims at the development and improvement of a device to perform the absolute dosimetry sources of Ir-192 using the Fricke solution contained in a flask. The Fricke solution used was prepared using amounts of ferrous ammonium sulfate, sodium chloride and sulfuric acid, diluted with water tri distilled pre-established in the literature. The spectrophotometer used was a UV-VIS spectrophotometer (Beckman DU-640 Counter) for measuring the optical density at wavelength 304 nm. The calculation for determining the radial dose takes into account the radial distance and the angle formed with the transverse axis of the source. As the results obtained can be seen that the states of Pernambuco, Ceara, Paraiba e Piaui are in accordance with the recommendations of international standards of the International Atomic Energy Agency (IAEA), which considers not acceptable a difference greater than 5% of prescribed dose and measured dose.

  16. Fulltext PDF

    Indian Academy of Sciences (India)

    Elemental analysis was performed using a Heraeus. CHN-O rapid analyzer. IR and UV spectra were recorded with a Shimadzu IR-470 spectrometer and. UV/Vis Shimadzu 2100 respectively. Melting points were taken on Scientific Melting point apparatus. 2.3 Representative general procedure for one-pot synthesis of 3a–c.

  17. UV-VIS and photoluminescence spectroscopy for nanomaterials characterization

    CERN Document Server

    2013-01-01

    Second volume of a 40-volume series on nanoscience and nanotechnology, edited by the renowned scientist Challa S.S.R. Kumar. This handbook gives a comprehensive overview about UV-visible and photoluminescence spectroscopy for the characterization of nanomaterials. Modern applications and state-of-the-art techniques are covered and make this volume essential reading for research scientists in academia and industry in the related fields.

  18. Spec UV-Vis: An Ultraviolet-Visible Spectrophotometer Simulation

    Science.gov (United States)

    Papadopoulos, N.; Limniou, Maria; Koklamanis, Giannis; Tsarouxas, Apostolos; Roilidis, Mpampis; Bigger, Stephen W.

    2001-11-01

    The software and its accompanying manual can be used to illustrate the recording of an absorption spectrum and the Beer-Lambert law (5-7) as well as various aspects of acid-base indicators such as the spectrophotometric determination of pKa (8), the isosbestic point (6, 9), and distribution diagrams (10, 11). Literature Cited Shiowatana, J. J. Chem. Educ. 1997, 74, 730. Altemose, I. R. J. Chem. Educ. 1986, 63, A216, A262. Piepmeier, E. H. J. Chem. Educ. 1973, 50, 640. Lott, P. F. J. Chem. Educ. 1968, 45, A89, A169, A182, A273. Skoog, D. A.; West, D. M.; Holler, F. J. Fundamentals of Analytical Chemistry, 7th ed.; Saunders College Publishing: Fort Worth, TX, 1996, Chapters 22-24. Christian, G. D. Analytical Chemistry, 5th ed.; Wiley: New York, 1994; Chapter 14. Kennedy, J. H. Analytical Chemistry--Principles, 2nd ed.; Saunders College Publishing: New York, 1990; Chapters 11,12. Patterson, G. S. J. Chem. Educ. 1999, 76, 395. Harris, D. C. Quantitative Chemical Analysis, 5th ed.; Freeman: New York, 1997; Chapters 19, 20. Butler, J. N. Ionic Equilibrium--A Mathematical Approach; Addison-Wesley: Reading, MA, 1964; Chapter 5. Sawyer, C. A.; McCarty, P. L.; Parkin, G. F. Chemistry for Environmental Engineering, 4th ed.; McGraw-Hill: Singapore, 1994; Chapter 4.

  19. Effects of Sm3+/Yb3+ co-doping and temperature on the Raman, IR spectra and structure of [TeO2-GeO2-K2O-Sm2O3/Yb2O3] glasses

    International Nuclear Information System (INIS)

    Shaltout, I.; Badr, Y.

    2006-01-01

    Effects of Sm 3+ /Yb 3+ co-doping on Raman scattering, IR absorption, temperature dependence of the Raman spectra up to 210 o C and the structure of two glass systems of the composition (80TeO 2 -10GeO 2 -8K 2 O-2Sm 2 O 3 /Yb 2 O 3 ) is discussed. It was found that the addition of Yb 3+ to the glass very strongly enhances the intensities of the antistokes' Raman bands at 155, 375, 557 and 828 cm -1 and quenches both the intensities of the stokes' vibration modes of the TeO 4 units in the range of 120-770 cm -1 and the intensities of the OH - stretching vibration modes in the range of 2600-3300 cm -1 . Sm 2 O 3 /Yb 2 O 3 rare earth co-doping has a great influence on removing and/or changing the nature of the OH - groups. The appearance and splitting of the stretching vibration modes of the OH - groups at lower frequencies (2770, 2970 cm -1 ) for the Sm +3 singly doped glass sample, compared to the band at ∼3200 cm -1 for the Sm 3+ /Yb 3+ co-doped glass sample, suggested that the OH - groups are more strongly bonded and incorporated with the glass matrix for the singly doped glass. Heating the sample up continuously weakens the hydrogen bonding of the OH - groups to the glass matrix leading to creation of NBO and breakdown of the connectivity of the OH - groups to the TeO 4 , TeO 3+1 and TeO 3 structural units. Raman bands at 286, 477, 666 and 769 cm -1 were assigned to its respective vibrations of Te 2 O 7 , TeO 4 -4 species, the (Te-O-Te) bending vibrations of the TeO 4 triagonal bipyramids (tbps), the axial symmetric stretching vibration modes (Te ax -O) s with bridging oxygen BO atoms and to the (Te-O) nbo non-bridging stretching vibration modes of the TeO 3+1 and/or TeO 3 pyramids

  20. Analysis of FT-IR for dosimetric characterization of poly(vinylidene fluoride - hexafluoropropylene) irradiated with high doses of gamma radiation

    International Nuclear Information System (INIS)

    Liz, Otavio Souza Rocha; Medeiros, Adriana de Souza

    2011-01-01

    Polymeric materials when exposed to ionizing radiation undergo changes such as the crosslinking and chain oxidation. Recently, the optical absorption intensities in the ultraviolet visible region (273 nm) due to radio- induction of conjugated C=C bonds in P(VDF-TrFE) copolymers has been successfully used for high dose dosimetry purposes in gamma fields ranging from 0.1 to 200 kGy. In this context, the interest of performing a systematic investigation on another fluorinated copolymer of PVDF, the (Polyvinylidene fluoride - hexa fluoro propylene) [P(VDF- HFP)] has come to light, not only for UV-VIS range but also for the near and medium infrared ranges. In this investigation FTIR and UV-Vis spectra, acquired before and after irradiation, were used to investigate the relationship between optical absorbance and delivered gamma doses ranging from 100 to 3,000 kGy. The results indicate that the absorption band at 1729 cm-1, originated by the chain oxidation through the radioinduction of C=O bonds, presents an unambiguous behavior with the delivered gamma doses in a very large extension, ranging from 0 to 1,000 kGy. This results lead to conclude that P(VDF-HFP) copolymer shows excellent dosimetric properties which make it able to be investigated as a high dose dosimeter