Sample records for ii ir spectra

  1. Near IR spectra of symbiotic stars

    International Nuclear Information System (INIS)

    Andrillat, Y.


    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.)

  2. A new tridentate Schiff base Cu(II) complex: synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV-Visible spectra. (United States)

    Saheb, Vahid; Sheikhshoaie, Iran; Setoodeh, Nasim; Rudbari, Hadi Amiri; Bruno, Giuseppe


    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.

  3. Library search with regular reflectance IR spectra

    International Nuclear Information System (INIS)

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


    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)

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

    International Nuclear Information System (INIS)

    Groessle, Robin


    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.

  5. Beta spectra. II-Positron spectra

    International Nuclear Information System (INIS)

    Grau, A.; Garcia-Torano, E.


    Using the Fermi theory of beta decay, the beta spectra for 30 positron emitters have been computed, introducing a correction factor for unique forbidden transitions. The spectra are ploted vs. energy, once normalised, and tabulated with the related Fermi functions. The average and median energies are calculated. (author)

  6. Polarised IR-microscope spectra of guanidinium hydrogensulphate single crystal. (United States)

    Drozd, M; Baran, J


    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.

  7. Polarized IR-microscope spectra of guanidinium hydrogenselenate single crystal. (United States)

    Drozd, M; Baran, J


    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.

  8. Uranyl oxalate hydrates: structures and IR spectra

    International Nuclear Information System (INIS)

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


    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.)

  9. Investigation of IR absorption spectra of oral cavity bacteria (United States)

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


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Groessle, Robin


    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.

  11. 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.


    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

  12. Mid-IR Spectra of Refractory Minerals Relevant to Comets (United States)

    Jauhari, Shekeab


    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)

  13. PEP-II IR-2 Alignment

    International Nuclear Information System (INIS)

    Seryi, A


    This paper describes the first results and preliminary analysis obtained with several alignment monitoring systems recently installed in the PEP-II interaction region. The hydrostatic level system, stretched wire system, and laser tracker have been installed in addition to the existing tiltmeters and LVDT sensors. These systems detected motion of the left raft, which correlated primarily with the low energy ring (LER) current. The motion is of the order of 120 micrometers. The cause was identified as synchrotron radiation heating the beampipe, causing its expansion which then results in its deformation and offset of the IR quadrupoles. We also discuss further plans on measurements, analysis and means to counteract this motion

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

    International Nuclear Information System (INIS)

    El-Barbary, A. A.


    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.

  15. Synoptic Mid-IR Spectra ToO Novae (United States)

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


    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.

  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)


    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. 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. (United States)

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


    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.


    International Nuclear Information System (INIS)

    Beck, C.; Choudhary, D. P.; Rezaei, R.; Louis, R. E.


    We present a fast (<<1 s per profile) inversion code for solar Ca II lines. The code uses an archive of spectra that are synthesized prior to the inversion under the assumption of local thermodynamic equilibrium (LTE). We show that it can be successfully applied to spectrograph data or more sparsely sampled spectra from two-dimensional spectrometers. From a comparison to a non-LTE inversion of the same set of spectra, we derive a first-order non-LTE correction to the temperature stratifications derived in the LTE approach. The correction factor is close to unity up to log τ ∼ –3 and increases to values of 2.5 and 4 at log τ = –6 in the quiet Sun and the umbra, respectively

  19. 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)


    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.)

  20. Investigations of interhydrogen bond dynamical coupling effects in the polarized IR spectra of acetanilide crystals. (United States)

    Flakus, Henryk T; Michta, Anna


    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.

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

    International Nuclear Information System (INIS)

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


    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

  2. New Solid-Phase IR Spectra of Solar-System Molecules: Methanol, Ethanol, and Methanethiol (United States)

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


    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.

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

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


    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).

  4. An IR investigation of solid amorphous ethanol - Spectra, properties, and phase changes (United States)

    Hudson, Reggie L.


    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.

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

    DEFF Research Database (Denmark)

    Bak, J.; Clausen, Sønnik


    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...

  6. 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


    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

  7. Interpretation of the Near-IR Spectra of the Kuiper Belt Object (United States)

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


    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.

  8. Model and measurements of linear mixing in thermal IR ground leaving radiance spectra (United States)

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


    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.

  9. 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.


    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)

  10. Automated analysis of slitless spectra. II. Quasars

    International Nuclear Information System (INIS)

    Edwards, G.; Beauchemin, M.; Borra, F.


    Automated software have been developed to process slitless spectra. The software, described in a previous paper, automatically separates stars from extended objects and quasars from stars. This paper describes the quasar search techniques and discusses the results. The performance of the software is compared and calibrated with a plate taken in a region of SA 57 that has been extensively surveyed by others using a variety of techniques: the proposed automated software performs very well. It is found that an eye search of the same plate is less complete than the automated search: surveys that rely on eye searches suffer from incompleteness at least from a magnitude brighter than the plate limit. It is shown how the complete automated analysis of a plate and computer simulations are used to calibrate and understand the characteristics of the present data. 20 references

  11. Behavior of lambda 2800 Mg II in stellar spectra

    International Nuclear Information System (INIS)

    Gurzadyan, G.A.


    The results of measurements of the equivalent widths of the resonance doublet of ionized magnesium lambda 2800 Mg II in the spectra of 51 relatively faint stars, up to 10/sup m/, of the spectral classes B1-K5 are presented. The observed material has been obtained by means of the space observatory ''Orion-2''. Some regularities in the behavior of lambda 2800 Mg II in stellar spectra have been revealed: wide and deep depression of the continuous spectra at 2800 A in F-G type stars; the presence of the doublet lambda 2800 Mg II in the form of weak emission in the spectra of cold stars (K2-K5); the presence both of the multiplet lambda 3080 Ti II and the doublet lambda 2800 Mg II simultaneously either in emission--in the late-type stars--or in absorption in earlier types; the existence of combined profiles of lambda 2800 Mg II, i.e., a wide absorption line with a weak emission in the center, in stars of the transitional class (G5-K0), etc. A well-defined empirical relationship between the equivalent width of lambda 2800 Mg II and the spectral class of the star has been established (Fig. 8). (U.S.)

  12. IR spectra and properties of solid acetone, an interstellar and cometary molecule (United States)

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


    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.

  13. 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.


    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

  14. Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II). (United States)

    Jankowski, Wojciech; Kurek, Joanna; Barczyński, Piotr; Hoffmann, Marcin


    Colchicine is a tropolone alkaloid from Colchicinum autumnale. It shows antifibrotic, antimitotic, and anti-inflammatory activities, and is used to treat gout and Mediterranean fever. In this work, complexes of colchicine with zinc(II) nitrate were synthesized and investigated using DFT, 1 H and 13 C NMR, FT IR, and ESI MS. The counterpoise-corrected and uncorrected interaction energies of these complexes were calculated. We also calculated their 1 H, 13 C NMR, and IR spectra and compared them with the corresponding experimentally obtained data. According to the ESI MS mass spectra, colchicine forms stable complexes with zinc(II) nitrate that have various stoichiometries: 2:1, 1:1:1, and 2:1:1 with respect to colchichine, Zn(II), and nitrate ion. All of the complexes were investigated using the quantum theory of atoms in molecules (QTAIM). The calculated and the measured spectra showed differences before and after the complexation process. Calculated electron densities and bond critical points indicated the presence of bonds between the ligands and the central cation in the investigated complexes that satisfied the quantum theory of atoms in molecules. Graphical Abstract DFT, NMR, FT IR, ESI MS, QTAIM and puckering studies of complexes of colchicine with Zn(II).

  15. FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate (United States)

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


    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.


    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: [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency (Japan); and others


    , 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.

  17. Rotational Isomers, Intramolecular Hydrogen Bond, and IR Spectra of o-Vinylphenol Homologs (United States)

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


    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.

  18. IR and Raman spectra of nitroanthracene isomers: substitional effects based on density functional theory study. (United States)

    Alparone, Andrea; Librando, Vito


    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.

  19. Experimental and theoretical studies on IR, Raman, and UV-Vis spectra of quinoline-7-carboxaldehyde. (United States)

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


    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.


    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)


    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.

  1. DFT study of IR and Raman spectra of phosphotrihydrazone dendrimer with terminal phenolic groups (United States)

    Furer, V. L.; Vandyukov, A. E.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.


    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.

  2. FT-IR, FT-Raman and UV-visible spectra of potassium 3-furoyltrifluoroborate salt (United States)

    Iramain, Maximiliano A.; Davies, Lilian; Brandán, Silvia Antonia


    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.

  3. Adding a dimension to the infrared spectra of interfaces: 2D SFG spectroscopy via mid-IR pulse shaping (United States)

    Zanni, Martin


    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.

  4. Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate (United States)

    Borba, Ana; Gómez-Zavaglia, Andrea; Simões, Pedro N. N. L.; Fausto, Rui


    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.

  5. Interpretation of IR and Raman spectra of dopamine neurotransmitter and effect of hydrogen bond in HCl (United States)

    Yadav, T.; Mukherjee, V.


    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.

  6. 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)


    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].

  7. 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.


    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)

  8. 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


    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).

  9. Metal-Mesh Optical Filter Technology for Mid IR, Far IR, and Submillimeter, Phase II (United States)

    National Aeronautics and Space Administration — The innovative, high transmission band-pass filter technology proposed here is an improvement in multilayer metal-mesh filter design and manufacture for the far IR...

  10. 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

  11. Gas phase UV and IR absorption spectra of CxF2x+1CHO (x=1-4)

    DEFF Research Database (Denmark)

    Hashikawa, Y; Kawasaki, M; Waterland, RL


    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...

  12. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions. (United States)

    Danecek, Petr; Kapitán, Josef; Baumruk, Vladimír; Bednárová, Lucie; Kopecký, Vladimír; Bour, Petr


    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

  13. Temperature-dependent mid-IR absorption spectra of gaseous hydrocarbons

    International Nuclear Information System (INIS)

    Klingbeil, Adam E.; Jeffries, Jay B.; Hanson, Ronald K.


    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

  14. 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: [Faculty of Science, Ibaraki University, Mito, Ibaraki 310-8512 (Japan); Nagao, Tatsuya, E-mail: [Faculty of Engineering, Gunma University, Kiryu, Gunma 376-8515 (Japan)


    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.

  15. Detector Sampling of Optical/IR Spectra: How Many Pixels per FWHM? (United States)

    Robertson, J. Gordon


    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


    International Nuclear Information System (INIS)

    Buchanan, Catherine L.; Kastner, Joel H.; Hrivnak, Bruce J.; Sahai, Raghvendra


    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.

  17. 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


    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

  18. FT-IR reflection spectra of single crystals: resolving phonons of different symmetry without using polarised radiation

    Directory of Open Access Journals (Sweden)



    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.

  19. DFT study of structure, IR and Raman spectra of the fluorescent "Janus" dendron built from cyclotriphosphazene core (United States)

    Furer, V. L.; Vandyukova, I. I.; Vandyukov, A. E.; Fuchs, S.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.


    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.

  20. Retrieval of Tropospheric Profiles from IR Emission Spectra: Field Experiment and Sensitivity Study

    National Research Council Canada - National Science Library

    Theriault, J


    .... 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...

  1. FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone (United States)

    Subramanian, N.; Sundaraganesan, N.; Dereli, Ö.; Türkkan, E.


    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.

  2. Manifestation of Crystal Lattice Distortions in the IR Reflection Spectra of Abrasion-Treated ZnSe Ceramics (United States)

    Sitnikova, V. E.; Dunaev, A. A.; Mamalimov, R. I.; Pakhomov, P. M.; Khizhnyak, S. D.; Chmel, A. E.


    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.

  3. He I and He II spectra of 4-haloanilines (United States)

    Sky, Jason L. D.; von Nagy-Felsobuki, Ellak I.


    The ultraviolet photoelectron spectra (UPS) of 4-haloanilines were recorded and interpreted using a composite-molecule model. Numbering from the valence orbitals, the sequence of the eight lowest ionization energies for 4-fluoroaniline is: π(5 a″)4-bromoaniline is: π(5 a″)< π(4 a″)< nN(16a')< nX(15 a')< π(3 a″)< σ(14 a')˜ σ(13 a')< π(2 a″) (where X=Cl and Br, respectively), whereas for 4-iodoaniline the assignment is: π(5 a″)< π(4 a″)< nI(16 a')< nN(15 a')˜ π(3 a″)< σ(14 a')< σ(13 a')< π(2 a″). Comparison of the He I and He II band intensities and ab initio calculations using the HF-6-31G** model confirm this assignment. Comparison of the linear correlation of the in-plane lone-pairs and Allred electronegativities for the halobenzenes and haloanilines also reinforce the assignment.

  4. 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.


    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.

  5. 2D IR spectra of cyanide in water investigated by molecular dynamics simulations (United States)

    Lee, Myung Won; Carr, Joshua K.; Göllner, Michael; Hamm, Peter; Meuwly, Markus


    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.

  6. Moessbauer spectra of some complex compounds of Fe(II) with pyridine

    International Nuclear Information System (INIS)

    Teodorescu, M.; Filoti, G.


    The Moessbauer spectra of [Fe(II)py 6 ]Br 2 at 298 and 80 K and the reflectance spectra of the same compound at room temperature are presented. Isomer shift and quadrupole splitting were determined for [Fe(II)py 6 ]Br 2 at 298 and 80 K, their values being correlated with those obtained from electronic spectra measured in the solid state. (Z.S.)

  7. Precise Wavelengths and Energy Levels for the Spectra of Cr I, Mn I, and Mn III, and Branching Fractions for the Spectra of Fe II and Cr II (United States)

    Nave, Gillian

    I propose to measure wavelengths and energy levels for the spectra of Cr I, Mn I, and Mn III covering the wavelength range 80 nm to 5500 nm, and oscillator strengths for Fe II and Cr II in the region 120 nm to 2500 nm. I shall also produce intensity calibrated atlases and linelists of the iron-neon and chromium-neon hollow cathode lamps that can be compared with astrophysical spectra. The spectra will be obtained from archival data from spectrometers at NIST and Kitt Peak National Observatory and additional experimental observations as necessary from Fourier transform (FT) and grating spectrometers at NIST. The wavelength uncertainty of the strong lines will be better than 1 part in 10^7. The radiometric calibration of the spectra will be improved in order to reduce the uncertainty of measured oscillator strengths in the near UV region and extend the wavelength range of these measurements down to 120 nm. These will complement and support the measurements of lifetimes and branching fractions by J. E. Lawler in the near UV region. An intensive effort by NIST and Imperial College London that was partly funded by previous NASA awards has resulted in comprehensive analyses of the spectra of Fe II, Cr II and Cu II, with similar analyses of Mn II, Ni II, and Sc II underway. The species included in this proposal will complete the analysis of the first two ionization stages of the elements titanium through nickel using the same techniques, and add the spectrum of Mn III - one of the most important doubly-ionized elements. The elements Cr I and Mn I give large numbers of spectral lines in spectra of cool stars and important absorption lines in the interstellar medium. The spectrum of Mn III is important in chemically peculiar stars and can often only be studied in the UV region. Analyses of many stellar spectra depend on comprehensive analyses of iron-group elements and are hampered by incomplete spectroscopic data. As a result of many decades of work by the group at the

  8. Distortions in power spectra of digitized signals - II: Suggested solution

    International Nuclear Information System (INIS)

    Njau, E.C.


    In Part I of this report we developed analytical expressions which represent exactly the energy density spectra of ''digitization processes'' that are essentially involved in spectral analysis of continuous signals. Besides, we related the spectral energy density of each digitization process to the parameters of the exact spectral energy density of the corresponding signal. On this basis, we briefly discussed the forms of distortions (or false structures) which are present in normally computed power spectra when the corresponding spectra of the digitization processes are not sufficiently decoupled from or nullified in the computed spectra. The biggest worry with regard to these distortions is not only that they may mask the actual information contained in the original signal, but also they may tempt the researcher to establish false characteristics about the signal involved. It is, in this context, that any reasonable method that could be used (even conditionally) to pinpoint false structures in computed power spectra would be both timely and useful. A simple, handy guidance through which some portions of computed energy density spectra which are dominated by the false structures mentioned above, can be located is presented herein. Equations are presented which give the various frequencies at which false peaks may be located in such ''contaminated'' portions of computed energy density spectra. The occurrence of frequency shifts in computed power spectra is also briefly discussed. (author)

  9. IR spectra and structure of glasses in the BaO-WO3-P2O5 system

    International Nuclear Information System (INIS)

    Miroshnichenko, O.Ya.; Mombelli, V.V.


    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

  10. Ab initio and density functional force field studies on the IR spectra and structure of diazonium dicyanomethylide (diazodicyanomethane) (United States)

    Georgieva, Miglena K.


    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.

  11. 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


    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.

  12. Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra (United States)

    Golovnev, Nicolay N.; Molokeev, Maxim S.; Lesnikov, Maxim K.; Sterkhova, Irina V.; Atuchin, Victor V.


    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.

  13. Spitzer IRS (8-30 micron) Spectra of Basaltic Asteroids 1459 Magnya and 956 Elisa: Mineralogy and Thermal Properties (United States)

    Lim, Lucy F.; Emery, J. P.; Moskovitz, N. A.


    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).

  14. Probing HeII Reionization at z>3.5 with Resolved HeII Lyman Alpha Forest Spectra (United States)

    Worseck, Gabor


    The advent of GALEX and COS have revolutionized our view of HeII reionization, the final major phase transition of the intergalactic medium. COS spectra of the HeII Lyman alpha forest have confirmed with high confidence the high HeII transmission that signifies the completion of HeII reionization at z 2.7. However, the handful of z>3.5 quasars observed to date show a set of HeII transmission 'spikes' and larger regions with non-zero transmission that suggest HeII reionization was well underway by z=4. This is in striking conflict with predictions from state-of-the-art radiative transfer simulations of a HeII reionization driven by bright quasars. Explaining these measurements may require either faint quasars or more exotic sources of hard photons at z>4, with concomitant implications for HI reionization. However, many of the observed spikes are unresolved in G140L spectra and are significantly impacted by Poisson noise. Current data cannot reliably probe the ionization state of helium at z>3.5.We request 41 orbits to obtain science-grade G130M spectra of the two UV-brightest HeII-transmitting QSOs at z>3.5 to confirm and resolve their HeII transmission spikes as an unequivocal test of early HeII reionization. These spectra are complemented by recently obtained data from 8m telescopes: (1) Echelle spectra of the coeval HI Lya forest to map the underlying density field that modulates the HeII absorption, and (2) Our dedicated survey for foreground QSOs that may source the HeII transmission. Our recent HST programs revealed the only two viable targets to resolve the z>3.5 HeII Lyman alpha forest, and to conclusively solve this riddle.

  15. Polycyclic Aromatic Hydrocarbon Emission in Spitzer /IRS Maps. II. A Direct Link between Band Profiles and the Radiation Field Strength

    Energy Technology Data Exchange (ETDEWEB)

    Stock, D. J.; Peeters, E., E-mail: [Department of Physics and Astronomy, University of Western Ontario, London, ON, N6A 3K7 (Canada)


    We decompose the observed 7.7 μ m polycyclic aromatic hydrocarbon (PAH) emission complexes in a large sample of over 7000 mid-infrared spectra of the interstellar medium using spectral cubes observed with the Spitzer /IRS-SL instrument. In order to fit the 7.7 μ m PAH emission complex we invoke four Gaussian components, which are found to be very stable in terms of their peak positions and widths across all of our spectra, and subsequently define a decomposition with fixed parameters, which gives an acceptable fit for all the spectra. We see a strong environmental dependence on the interrelationships between our band fluxes—in the H ii regions all four components are intercorrelated, while in the reflection nebulae (RNs) the inner and outer pairs of bands correlate in the same manner as previously seen for NGC 2023. We show that this effect arises because the maps of RNs are dominated by emission from strongly irradiated photodissociation regions, while the much larger maps of H ii regions are dominated by emission from regions much more distant from the exciting stars, leading to subtly different spectral behavior. Further investigation of this dichotomy reveals that the ratio of two of these components (centered at 7.6 and 7.8 μ m) is linearly related to the UV-field intensity (log G {sub 0}). We find that this relationship does not hold for sources consisting of circumstellar material, which are known to have variable 7.7 μ m spectral profiles.


    Energy Technology Data Exchange (ETDEWEB)

    Alonso-Herrero, Almudena; Pereira-Santaella, Miguel [Centro de Astrobiologia, INTA-CSIC, E-28850 Torrejon de Ardoz, Madrid (Spain); Rieke, George H. [Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States); Rigopoulou, Dimitra [Astrophysics Department, University of Oxford, Oxford OX1 3RH (United Kingdom)


    We quantify the active galactic nucleus (AGN) contribution to the mid-infrared (mid-IR) and the total infrared (IR, 8-1000 {mu}m) emission in a complete volume-limited sample of 53 local luminous infrared galaxies (LIRGs, L{sub IR} = 10{sup 11}-10{sup 12} L{sub Sun }). We decompose the Spitzer Infrared Spectrograph low-resolution 5-38 {mu}m spectra of the LIRGs into AGN and starburst components using clumpy torus models and star-forming galaxy templates, respectively. We find that 50% (25/50) of local LIRGs have an AGN component detected with this method. There is good agreement between these AGN detections through mid-IR spectral decomposition and other AGN indicators, such as the optical spectral class, mid-IR spectral features, and X-ray properties. Taking all the AGN indicators together, the AGN detection rate in the individual nuclei of LIRGs is {approx}62%. The derived AGN bolometric luminosities are in the range L{sub bol}(AGN) = (0.4-50) Multiplication-Sign 10{sup 43} erg s{sup -1}. The AGN bolometric contribution to the IR luminosities of the galaxies is generally small, with 70% of LIRGs having L{sub bol}[AGN]/L{sub IR} {<=} 0.05. Only {approx_equal} 8% of local LIRGs have a significant AGN bolometric contribution L{sub bol}[AGN]/L{sub IR} > 0.25. From the comparison of our results with literature results of ultraluminous infrared galaxies (L{sub IR} = 10{sup 12}-10{sup 13} L{sub Sun }), we confirm that in the local universe the AGN bolometric contribution to the IR luminosity increases with the IR luminosity of the galaxy/system. If we add up the AGN bolometric luminosities we find that AGNs only account for 5%{sub -3%}{sup +8%} of the total IR luminosity produced by local LIRGs (with and without AGN detections). This proves that the bulk of the IR luminosity of local LIRGs is due to star formation activity. Taking the newly determined IR luminosity density of LIRGs in the local universe, we then estimate an AGN IR luminosity density of {Omega}{sup AGN

  17. Validity and reproducibility of HOMA-IR, 1/HOMA-IR, QUICKI and McAuley's indices in patients with hypertension and type II diabetes. (United States)

    Sarafidis, P A; Lasaridis, A N; Nilsson, P M; Pikilidou, M I; Stafilas, P C; Kanaki, A; Kazakos, K; Yovos, J; Bakris, G L


    The aim of this study was to evaluate the validity and reliability of homeostasis model assessment-insulin resistance (HOMA-IR) index, its reciprocal (1/HOMA-IR), quantitative insulin sensitivity check index (QUICKI) and McAuley's index in hypertensive diabetic patients. In 78 patients with hypertension and type II diabetes glucose, insulin and triglyceride levels were determined after a 12-h fast to calculate these indices, and insulin sensitivity (IS) was measured with the hyperinsulinemic euglycemic clamp technique. Two weeks later, subjects had again their glucose, insulin and triglycerides measured. Simple and multiple linear regression analysis were applied to assess the validity of these indices compared to clamp IS and coefficients of variation between the two visits were estimated to assess their reproducibility. HOMA-IR index was strongly and inversely correlated with the basic IS clamp index, the M-value (r=-0.572, PHOMA-IR and QUICKI indices were positively correlated with the M-value (r=0.342, PHOMA-IR was the best fit of clamp-derived IS. Coefficients of variation between the two visits were 23.5% for HOMA-IR, 19.2% for 1/HOMA-IR, 7.8% for QUICKI and 15.1% for McAuley's index. In conclusion, HOMA-IR, 1/HOMA-IR and QUICKI are valid estimates of clamp-derived IS in patients with hypertension and type II diabetes, whereas the validity of McAuley's index needs further evaluation. QUICKI displayed better reproducibility than the other indices.

  18. Visible and Near-IR Reflectance Spectra of Smectite Acquired Under Dry Conditions for Interpretation of Martian Surface Mineralogy (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.


    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

  19. 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.


    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

  20. 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.


    series. The infrared spectra of these materials collected at room temperature are also presented and compared with previous work. (orig.)

  1. 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. (United States)

    Weinstock, B André; Guiney, Linda M; Loose, Christopher


    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.

  2. Alternative basis for the theory of complex spectra II

    International Nuclear Information System (INIS)

    Harter, W.G.; Patterson, C.W.


    The atomic angular factor calculation methods are simplified and extended to include a treatment of spin-orbit operators and multiple shell configurations (II'...) sup(n). A tableau formula is given for the matrix between slater states and states of definite total spin

  3. Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra. (United States)

    Lee, Christopher M; Kubicki, James D; Fan, Bingxin; Zhong, Linghao; Jarvis, Michael C; Kim, Seong H


    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.

  4. 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. (United States)

    Cielecka-Piontek, J; Lewandowska, K; Barszcz, B; Paczkowska, M


    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.

  5. Neutron Thermalization and Reactor Spectra. Vol. II. Proceedings of the Symposium on Neutron Thermalization and Reactor Spectra

    International Nuclear Information System (INIS)


    Proceedings of a Symposium organized by the IAEA and held at Ann Arbor, Michigan, USA, 17 - 21 July 1967. The meeting was attended by 143 participants from 24 Member States and one international organization. Contents: (Vol.I) Theory of neutron thermalization (15 papers); Scattering law (20 papers); Angular, space, temperature and time dependence of neutron spectra (9 papers). (Vol.II) Measurement of thermal neutron spectra and spectral indices, and comparison with theory (17 papers); Time-dependent problems in neutron thermalization (12 papers). Each paper is in its original language (61 English, 1 French and 11 Russian) and is preceded by an abstract in English with one in the original language if this is not English. Discussions are in English.

  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.


    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. Theoretical (in B3LYP/6-3111++G** level), spectroscopic (FT-IR, FT-Raman) and thermogravimetric studies of gentisic acid and sodium, copper(II) and cadmium(II) gentisates. (United States)

    Regulska, E; Kalinowska, M; Wojtulewski, S; Korczak, A; Sienkiewicz-Gromiuk, J; Rzączyńska, Z; Swisłocka, R; Lewandowski, W


    The DFT calculations (B3LYP method with 6-311++G(d,p) mixed with LanL2DZ for transition metals basis sets) for different conformers of 2,5-dihydroxybenzoic acid (gentisic acid), sodium 2,5-dihydroxybenzoate (gentisate) and copper(II) and cadmium(II) gentisates were done. The proposed hydrated structures of transition metal complexes were based on the results of experimental findings. The theoretical geometrical parameters and atomic charge distribution were discussed. Moreover Na, Cu(II) and Cd(II) gentisates were synthesized and the composition of obtained compounds was revealed by means of elemental and thermogravimetric analyses. The FT-IR and FT-Raman spectra of gentisic acid and gentisates were registered and the effect of metals on the electronic charge distribution of ligand was discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. Predicted continuum spectra of type II supernovae - LTE results (United States)

    Shaviv, G.; Wehrse, R.; Wagoner, R. V.


    The continuum spectral energy distribution of the flux emerging from type II supernovae is calculated from quasi-static radiative transfer through a power-law density gradient, assuming radiative equilibrium and LTE. It is found that the Balmer jump disappears at high effective temperatures and low densities, while the spectrum resembles that of a dilute blackbody but is flatter with a sharper cutoff at the short-wavelength end. A significant UV excess is found in all models calculated. The calculation should be considered exploratory because of significant effects which are anticipated to arise from departure from LTE.

  9. Spectra of the W VIII isoelectronic sequence: II. Ta VII

    International Nuclear Information System (INIS)

    Ryabtsev, A N; Ya Kononov, E; Kildiyarova, R R; Tchang-Brillet, W-Ü L; Wyart, J-F; Champion, N; Blaess, C


    Tantalum spectra excited in vacuum spark sources with different set-ups and electric circuits were recorded on two high-resolution vacuum spectrographs. For the wavelength region 300–500 Å, a 10 m normal incidence spectrograph with a 3600 l mm −1 grating was used in the Meudon Observatory. In the region below 350 Å, a 3 m grazing incidence spectrograph with a 3600 l mm −1 grating was used in the Institute of Spectroscopy in Troitsk. A total of 237 lines in the region of 191–354 Å were identified as transitions from the interacting excited even configurations 4f 12 5s 2 5p 6 (5d + 6s) + 4f 13 5s 2 5p 5 (5d + 6s) + 4f 14 5s 2 5p 4 (5d + 6s) to the low-lying odd configurations 4f 13 5s 2 5p 6 and 4f 14 5s 2 5p 5 . Fine structure splittings and relative positions of the odd terms were established, and 126 levels of the excited even configurations were found. (paper)

  10. LO-TO splittings, effective charges and interactions in electro-optic meta-nitroaniline crystal as studied by polarized IR reflection and transmission spectra (United States)

    Szostak, M. M.; Le Calvé, N.; Romain, F.; Pasquier, B.


    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.


    International Nuclear Information System (INIS)

    Coffey, Deirdre; Podio, Linda; Bacciotti, Francesca; Nisini, Brunella


    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.

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

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


    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. Structural and IR-spectroscopic characterization of cadmium and lead(II) acesulfamates

    Energy Technology Data Exchange (ETDEWEB)

    Echeverria, Gustavo A.; Piro, Oscar E. [Univ. Nacional de La Plata (Argentina). Dept. de Fisica y Inst. IFLP (CONICET- CCT-La Plata); Parajon-Costa, Beatriz S.; Baran, Enrique J. [Univ. Nacional de La Plata (Argentina). Centro de Quimica Inorganica (CEQUINOR/CONICET- CCT-La Plata)


    Cadmium and lead(II) acesulfamate, Cd(C{sub 4}H{sub 4}NO{sub 4}S){sub 2} . 2H{sub 2}O and Pb(C{sub 4}H{sub 4}NO{sub 4}S){sub 2}, were prepared by the reaction of acesulfamic acid and the respective metal carbonates in aqueous solution, and characterized by elemental analysis. Their crystal structures were determined by single crystal X-ray diffraction methods. The Cd(II) compound crystallizes in the monoclinic space group P2{sub 1}/c with Z=4 and the corresponding Pb(II) salt in the triclinic space group P anti 1 with Z=2. In both salts, acesulfamate acts both as a bi-dentate ligand through its nitrogen and carbonyl oxygen atoms and also as a mono-dentate ligand through this same oxygen atom, giving rise to polymeric structures; in the Pb(II) salt the ligand also binds the cation through its sulfoxido oxygen atoms. The FTIR spectra of the compounds were recorded and are briefly discussed. Some comparisons with other related acesulfamate and saccharinate complexes are made.

  14. FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures (United States)

    Alcolea Palafox, M.; Kattan, D.; Afseth, N. K.


    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.

  15. On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System (United States)

    Ferguson, Frank T.; Johnson, Natasha M.; Nuth, Joseph A., III


    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.

  16. 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.


    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

  17. Observations of ultraviolet spectra of H II regions and galaxies with IUE

    International Nuclear Information System (INIS)

    Gondhalekar, P.M.


    The ultraviolet spectra, obtained with the International Ultraviolet Explorer, of a sample of H II regions and the nuclear regions of spiral and elliptical galaxies are described. The star formation rates in the nuclei of spiral galaxies are similar to the star formation rate in the solar neighbourhood. The data indicate that the current thinking on the synthesis of carbon and nitrogen in galaxies has to be revised and the K-corrections determined from the ultraviolet spectra of galaxies when compared with the photometry of distant galaxies suggests colour evolution of galaxies at z > 0.3. (author)

  18. On the use of spectra from portable Raman and ATR-IR instruments in synthesis route attribution of a chemical warfare agent by multivariate modeling. (United States)

    Wiktelius, Daniel; Ahlinder, Linnea; Larsson, Andreas; Höjer Holmgren, Karin; Norlin, Rikard; Andersson, Per Ola


    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.

  19. Retrieving CO concentrations from FT-IR spectra with nonmodeled interferences and fluctuating baselines using PCR model parameters

    DEFF Research Database (Denmark)

    Bak, J.


    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...

  20. Spitzer mid-IR spectroscopy of powerful 2Jy and 3CRR radio galaxies. II. AGN power indicators and unification

    Energy Technology Data Exchange (ETDEWEB)

    Dicken, D. [CEA-Saclay, F-91191 Gif-sur-Yvette (France); Tadhunter, C. [University of Sheffield, Hounsfield Road, Sheffield S3 7RH (United Kingdom); Morganti, R. [ASTRON, P.O. Box 2, 7990 AA Dwingeloo (Netherlands); Axon, D.; Robinson, A.; Magagnoli, M. [Rochester Institute of Technology, 84 Lomb Memorial Drive, Rochester, NY 14623 (United States); Kharb, P. [Indian Institute of Astrophysics, II Block, Koramangala, Bangalore 560034 (India); Ramos Almeida, C. [Instituto de Astrofisica de Canarias (IAC), C/V ia Lactea, s/n, E-38205 La Laguna, Tenerife (Spain); Mingo, B. [Department of Physics and Astronomy, University of Leicester, University Road, Leicester LE1 7RH (United Kingdom); Hardcastle, M. [School of Physics, Astronomy and Mathematics, University of Hertfordshire, College Lane, Hatfield AL10 9AB (United Kingdom); Nesvadba, N. P. H.; Singh, V. [Institut d' Astrophysique Spatiale, CNRS, Université Paris Sud, F-91405 Orsay (France); Kouwenhoven, M. B. N. [Kavli Institute for Astronomy and Astrophysics, Peking University, Yi He Yuan Lu 5, Haidian Qu, Beijing 100871 (China); Rose, M.; Spoon, H. [224 Space Sciences Building, Cornell University, Ithaca, NY 14853 (United States); Inskip, K. J. [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany); Holt, J., E-mail: [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands)


    It remains uncertain which continuum and emission line diagnostics best indicate the bolometric powers of active galactic nuclei (AGNs), especially given the attenuation caused by the circumnuclear material and the possible contamination by components related to star formation. Here we use mid-IR spectra along with multiwavelength data to investigate the merit of various diagnostics of AGN radiative power, including the mid-IR [Ne III] λ25.89 μm and [O IV] λ25.89 μm fine-structure lines, the optical [O III] λ5007 forbidden line, and mid-IR 24 μm, 5 GHz radio, and X-ray continuum emission, for complete samples of 46 2Jy radio galaxies (0.05 < z < 0.7) and 17 3CRR FRII radio galaxies (z < 0.1). We find that the mid-IR [O IV] line is the most reliable indicator of AGN power for powerful radio-loud AGNs. By assuming that the [O IV] is emitted isotropically, and comparing the [O III] and 24 μm luminosities of the broad- and narrow-line AGNs in our samples at fixed [O IV] luminosity, we show that the [O III] and 24 μm emission are both mildly attenuated in the narrow-line compared to the broad-line objects by a factor of ≈2. However, despite this attenuation, the [O III] and 24 μm luminosities are better AGN power indicators for our sample than either the 5 GHz radio or the X-ray continuum luminosities. We also detect the mid-IR 9.7 μm silicate feature in the spectra of many objects but not ubiquitously: at least 40% of the sample shows no clear evidence for these features. We conclude that, for the majority of powerful radio galaxies, the mid-IR lines are powered by AGN photoionization.

  1. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods (United States)

    Suresh, S.; Gunasekaran, S.; Srinivasan, S.


    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.


    Directory of Open Access Journals (Sweden)

    Dumitru Sirbu


    Full Text Available 57Fe Mӧssbauer spectra were recorded for 1'-terpyridine ferrocenecarboxylic acid and [bis(1'-terpyridine ferrocenecarboxylic acid Fe(II]2+ in the temperature range 7 – 293 K. The temperature dependence of the Quadrupole Splitting, Isomer Shift and Debye-Waller factor are discussed. The Debye temperature for the iron nuclei in the investigated compounds was determined.

  3. 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.


    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)

  4. 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. (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


    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

  5. Preparation, infrared, raman and nmr spectra of N,N'-diethylthiourea complexes with zinc(II), cadmium(II) and mercury(II) halides

    Energy Technology Data Exchange (ETDEWEB)

    Marcotrigiano, G [Bari Univ. (Italy). Cattedra di Chimica, Facolta di Medicina-Veterinaria


    Several complexes of N,N'-diethylthiourea (Dietu) with zinc(II), cadmium(II) and mercury(II) halides were prepared and characterized by i.r. (4000-60 cm/sup -1/), raman (400-60 cm/sup -1/), in the solid state and n.m.r. and conductometric methods in solution. The complexes Zn(Dietu)/sub 2/X/sub 2/, Cd(Dietu)/sub 2/X/sub 2/ (X=Cl, Br, I) and Hg(Dietu)/sub 2/X/sub 2/ (X=Br, I) are tetrahedral species in which intramolecular -NH...X interactions have been observed. The 1:1 mercury(II) complexes, Hg(Dietu)X/sub 2/ (X=Cl, Br), appear to have a dimeric tetrahedral halide-bridged structure in the solid state. In all these complexes N,N'-diethylthiourea is sulphur-bonded to the metal.

  6. Ir-based refractory superalloys by pulse electric current sintering (PECS) process (II prealloyed powder) (United States)

    Huang, C.; Yamabe-Mitarai, Y.; Harada, H.


    Five prealloyed powder samples prepared from binary Ir-based refractory superalloys were sintered at 1800 °C for 4 h by Pulse Electric Current Sintering (PECS). No metal loss was observed during sintering. The relative densities of the sintered specimens all exceeded 90% T.D. The best one was Ir-13% Hf with the density of 97.82% T.D. Phases detected in sintered samples were in accordance with the phase diagram as expected. Fractured surfaces were observed in two samples (Ir-13% Hf and Ir-15% Zr). Some improvements obtained by using prealloyed powders instead of elemental powders, which were investigated in the previous studies, were presented.

  7. Simulating the Mg II NUV Spectra & C II Resonance Lines During Solar Flares (United States)

    Kerr, Graham Stewart; Allred, Joel C.; Leenaarts, Jorrit; Butler, Elizabeth; Kowalski, Adam


    The solar chromosphere is the origin of the bulk of the enhanced radiative output during solar flares, and so comprehensive understanding of this region is important if we wish to understand energy transport in solar flares. It is only relatively recently, however, with the launch of IRIS that we have routine spectroscopic flarea observations of the chromsphere and transition region. Since several of the spectral lines observed by IRIS are optically thick, it is necessary to use forward modelling to extract the useful information that these lines carry about the flaring chromosphere and transition region. We present the results of modelling the formation properties Mg II resonance lines & subordinate lines, and the C II resonance lines during solar flares. We focus on understanding their relation to the physical strucutre of the flaring atmosphere, exploiting formation height differences to determine if we can extract information about gradients in the atmosphere. We show the effect of degrading the profiles to the resolution of the IRIS, and that the usual observational techniques used to identify the line centroid do a poor job in the early stages of the flare (partly due to multiple optically thick line components). Finally, we will tentatively comment on the effects that 3D radiation transfer may have on these lines.

  8. Application of PCA and SIMCA statistical analysis of FT-IR spectra for the classification and identification of different slag types with environmental origin. (United States)

    Stumpe, B; Engel, T; Steinweg, B; Marschner, B


    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.

  9. Syntheses and spectroscopic properties of mercury(II) and nickel(II ...

    African Journals Online (AJOL)

    Syntheses and spectroscopic properties of mercury(II) and nickel(II) ... The complexes were characterized by IR, diffuse reflectance, 1H NMR spectra and elemental ... coordinating through thiolato sulphur and hydrazinic nitrogen atoms.

  10. 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.


    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

  11. PEPSI deep spectra. II. Gaia benchmark stars and other M-K standards (United States)

    Strassmeier, K. G.; Ilyin, I.; Weber, M.


    Context. High-resolution échelle spectra confine many essential stellar parameters once the data reach a quality appropriate to constrain the various physical processes that form these spectra. Aim. We provide a homogeneous library of high-resolution, high-S/N spectra for 48 bright AFGKM stars, some of them approaching the quality of solar-flux spectra. Our sample includes the northern Gaia benchmark stars, some solar analogs, and some other bright Morgan-Keenan (M-K) spectral standards. Methods: Well-exposed deep spectra were created by average-combining individual exposures. The data-reduction process relies on adaptive selection of parameters by using statistical inference and robust estimators. We employed spectrum synthesis techniques and statistics tools in order to characterize the spectra and give a first quick look at some of the science cases possible. Results: With an average spectral resolution of R ≈ 220 000 (1.36 km s-1), a continuous wavelength coverage from 383 nm to 912 nm, and S/N of between 70:1 for the faintest star in the extreme blue and 6000:1 for the brightest star in the red, these spectra are now made public for further data mining and analysis. Preliminary results include new stellar parameters for 70 Vir and α Tau, the detection of the rare-earth element dysprosium and the heavy elements uranium, thorium and neodymium in several RGB stars, and the use of the 12C to 13C isotope ratio for age-related determinations. We also found Arcturus to exhibit few-percent Ca II H&K and Hα residual profile changes with respect to the KPNO atlas taken in 1999. Based on data acquired with PEPSI using the Large Binocular Telescope (LBT) and the Vatican Advanced Technology Telescope (VATT). The LBT is an international collaboration among institutions in the United States, Italy, and Germany. LBT Corporation partners are the University of Arizona on behalf of the Arizona university system; Istituto Nazionale di Astrofisica, Italy; LBT

  12. Using the SAND-II and MLM methods to reconstruct fast neutron spectra

    International Nuclear Information System (INIS)

    Bondars, Kh.Ya.; Kamnev, V.A.; Lapenas, A.A.; Troshin, V.S.


    The reconstruction of fast neutron spectra from measured reaction rates may be reduced to the solution of Fredholm's integral equation of the first kind. This problem falls in the category of incorrectly formulated problems, and so additional information is required concerning the unknown function i.e. concerning the differential energy dependence of the neutron, flux density sup(phi)(E). There are various methods for seeking a solution to the problem as formulated above. One of the best-known methods used in the USSR is the maximum likelihood method (MLM) (or directional difference method (DDM)), whereas SAND-II is commonly used abroad. The purpose of this paper is to compare the MLM and SAND-II methods, taking as an example the processing of measurement data which were obtained in the B-2 beam line at the BR-10 reactor in order to determine the composition of shielding for a fast reactor

  13. One-Dimensional Tunable Photonic-Crystal IR Filter, Phase II (United States)

    National Aeronautics and Space Administration — MetroLaser proposes to design and develop an innovative narrowband tunable IR filter based on the properties of a one-dimensional photonic crystal structure with a...

  14. Determination of the Ability to Measure Traces of Water in Dehydrated Residues of Waste Water by IR Diffuse Reflectance Spectra (United States)

    Pratsenka, S. V.; Voropai, E. S.; Belkin, V. G.


    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.

  15. 2DCOS and PCMW2D analysis of FT-IR/ATR spectra measured at variable temperatures on-line to a polyurethane polymerization (United States)

    Schuchardt, Patrick; Unger, Miriam; Siesler, Heinz W.


    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.

  16. Spectroscopic studies of ozone in cryosolutions: FT-IR spectra of 16O3 in liquid nitrogen, oxygen, argon and krypton (United States)

    Bulanin, Kirill M.; Bulanin, Michael O.; Rudakova, Aida V.; Kolomijtsova, Tatiana D.; Shchepkin, Dmitrij N.


    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.

  17. Cyanide bridged hetero-metallic polymeric complexes: Syntheses, vibrational spectra, thermal analyses and crystal structures of complexes [M(1,2-dmi)2Ni(μ-CN)4]n (M = Zn(II) and Cd(II)) (United States)

    Kürkçüoğlu, Güneş Süheyla; Sayın, Elvan; Şahin, Onur


    Two cyanide bridged hetero-metallic complexes of general formula, [M(1,2-dmi)2Ni(μ-CN)4]n (1,2-dmi = 1,2-dimethylimidazole and M = Zn(II) or Cd(II)) have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal analyses and elemental analyses. The crystallographic analyses reveal that the complexes, [Zn(1,2-dmi)2Ni(μ-CN)4] (1) and [Cd(1,2-dmi)2Ni(μ-CN)4] (2), have polymeric 2D networks. In the complexes, four cyanide groups of [Ni(CN)4]2- coordinated to the adjacent M(II) ions and distorted octahedral geometries of complexes are completed by two nitrogen atoms of trans 1,2-dmi ligands. The structures of 1 and 2 are similar and linked via intermolecular hydrogen bonding, C-H⋯Ni interactions to give rise to 3D networks. Vibration assignments are given for all the observed bands and the spectral features also supported to the crystal structures of heteronuclear complexes. The FT-IR and Raman spectra of the complexes are very much consistent with the structural data presented.

  18. FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid. (United States)

    Karabacak, Mehmet; Cinar, Mehmet


    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. cobalt(II), nickel(II)

    Indian Academy of Sciences (India)


    procedures. The supporting electrolyte, NaClO4 used in the voltammetric experiment was purchased from. Sigma. IR spectra were recorded in KBr medium on .... (13⋅6). L = Schiff base ligand form of one broad band envelope. The electronic spectra of Co(II) complex showed two spin-allowed transitions at 17856 and ...

  20. Cascaded nano-porous silicon for high sensitive biosensing and functional group distinguishing by Mid-IR spectra. (United States)

    Nguyen, Minh-Hang; Tsai, Hau-Jie; Wu, Jen-Kuei; Wu, Yi-Shiuan; Lee, Ming-Chang; Tseng, Fan-Gang


    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.

  1. Giant-Planet Chemistry: Ammonium Hydrosulfide (NH4SH), Its IR Spectra and Thermal and Radiolytic Stabilities (United States)

    Loeffler, Mark J.; Hudson, Reggie L.; Chanover, Nancy J.; Simon, Amy A.


    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.

  2. Type II Supernova Light Curves and Spectra from the CfA (United States)

    Hicken, Malcolm; Friedman, Andrew S.; Blondin, Stephane; Challis, Peter; Berlind, Perry; Calkins, Mike; Esquerdo, Gil; Matheson, Thomas; Modjaz, Maryam; Rest, Armin; Kirshner, Robert P.


    We present multiband photometry of 60 spectroscopically confirmed supernovae (SNe): 39 SNe II/IIP, 19 IIn, 1 IIb, and 1 that was originally classified as a IIn but later as a Ibn. Of these, 46 have only optical photometry, 6 have only near-infrared (NIR) photometry, and 8 have both optical and NIR. The median redshift of the sample is 0.016. We also present 195 optical spectra for 48 of the 60 SN. There are 26 optical and 2 NIR light curves of SNe II/IIP with redshifts z> 0.01, some of which may give rise to useful distances for cosmological applications. All photometry was obtained between 2000 and 2011 at the Fred Lawrence Whipple Observatory (FLWO), via the 1.2 m and 1.3 m PAIRITEL telescopes for the optical and NIR, respectively. Each SN was observed in a subset of the u\\prime {UBVRIr}\\prime I\\prime {{JHK}}s bands. There are a total of 2932 optical and 816 NIR light curve points. Optical spectra were obtained using the FLWO 1.5 m Tillinghast telescope with the FAST spectrograph and the MMT Telescope with the Blue Channel Spectrograph. Our photometry is in reasonable agreement with select samples from the literature: two-thirds of our star sequences have average V offsets within ±0.02 mag and roughly three-quarters of our light curves have average differences within ±0.04 mag. The data from this work and the literature will provide insight into SN II explosions, help with developing methods for photometric SN classification, and contribute to their use as cosmological distance indicators.

  3. Studying the highly bent spectra of FR II-type radio galaxies with the KDA EXT model (United States)

    Kuligowska, Elżbieta


    Context. The Kaiser, Dennett-Thorpe & Alexander (KDA, 1997, MNRAS, 292, 723) EXT model, that is, the extension of the KDA model of Fanaroff & Riley (FR) II-type source evolution, is applied and confronted with the observational data for selected FR II-type radio sources with significantly aged radio spectra. Aim. A sample of FR II-type radio galaxies with radio spectra strongly bent at their highest frequencies is used for testing the usefulness of the KDA EXT model. Methods: The dynamical evolution of FR II-type sources predicted with the KDA EXT model is briefly presented and discussed. The results are then compared to the ones obtained with the classical KDA approach, assuming the source's continuous injection and self-similarity. Results: The results and corresponding diagrams obtained for the eight sample sources indicate that the KDA EXT model predicts the observed radio spectra significantly better than the best spectral fit provided by the original KDA model.

  4. Visible and Near-IR Reflectance Spectra for Smectite, Sulfate And Perchlorate under Dry Conditions for Interpretation of Martian Surface Mineralogy (United States)

    Morris, R.V.; Ming, W.; Golden, D.C.; Arvidson, R.E.; Wiseman, S.M.; Lichtenberg, K.A.; Cull, S.; Graff, T.G.


    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.

  5. FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method. (United States)

    Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V


    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.

  6. The Intrinsically X-Ray-weak Quasar PHL 1811. II. Optical and UV Spectra and Analysis (United States)

    Leighly, Karen M.; Halpern, Jules P.; Jenkins, Edward B.; Casebeer, Darrin


    This is the second of two papers reporting observations and analysis of the unusually bright (mb=14.4), luminous (MB=-25.5), nearby (z=0.192) narrow-line quasar PHL 1811. The first paper reported that PHL 1811 is intrinsically X-ray-weak and presented a spectral energy distribution (SED). Here we present HST STIS optical and UV spectra, and ground-based optical spectra. The optical and UV line emission is very unusual. There is no evidence for forbidden or semiforbidden lines. The near-UV spectrum is dominated by very strong Fe II and Fe III, and unusual low-ionization lines such as Na I D and Ca II H and K are observed. High-ionization lines are very weak; C IV has an equivalent width of 6.6 Å, a factor of ~5 smaller than measured from quasar composite spectra. An unusual feature near 1200 Å can be deblended in terms of Lyα, N V, Si II, and C III* using the blueshifted C IV profile as a template. Photoionization modeling shows that the unusual line emission can be explained qualitatively by the unusually soft SED. Principally, a low gas temperature results in inefficient emission of collisionally excited lines, including the semiforbidden lines generally used as density diagnostics. The emission resembles that of high-density gas; in both cases this is a consequence of inefficient cooling. PHL 1811 is very unusual, but we note that quasar surveys may be biased against finding similar objects. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS5-26555. These observations are associated with proposal 9181. Based on observations obtained at Kitt Peak National Observatory, a division of the National Optical Astronomy Observatories, which is operated by the Association of Universities for Research in Astronomy, Inc., under cooperative agreement with the National Science Foundation.

  7. Chromospheric oscillations observed with OSO 8. III. Average phase spectra for Si II

    International Nuclear Information System (INIS)

    White, O.R.; Athay, R.G.


    Time series of intensity and Doppler-shift fluctuations in the Si II emission lines lambda816.93 and lambda817.45 are Fourier analyzed to determine the frequency variation of phase differences between intensity and velocity and between these two lines formed 300 km apart in the middle chromosphere. Average phase spectra show that oscillations between 2 and 9 mHz in the two lines have time delays from 35 to 40 s, which is consistent with the upward propagation of sound wave at 8.6-7.5 km s -1 . In this same frequency band near 3 mHz, maximum brightness leads maximum blueshift by 60 0 . At frequencies above 11 mHz where the power spectrum is flat, the phase differences are uncertain, but approximately 65% of the cases indicate upward propagation. At these higher frequencies, the phase lead between intensity and blue Doppler shift ranges from 0 0 to 180 0 with an average value of 90 0 . However, the phase estimates in this upper band are corrupted by both aliasing and randomness inherent to the measured signals. Phase differences in the two narrow spectral features seen at 10.5 and 27 mHz in the power spectra are shown to be consistent with properties expected for aliases of the wheel rotation rate of the spacecraft wheel section

  8. Interpretation of the Electron Paramagnetic Resonance Spectra of Copper(II)-Tyrosine Complex (United States)

    Xu, Xiao-Hui; Kuang, Min-Quan


    The electron paramagnetic resonance (EPR) spectra of [Cu(l-tyrosine)2]n (CuA) were interpreted based on the fourth-order perturbation treatments where the contributions due to the local distortion, ligand orbit and spin-orbit coupling were included. The calculated band transitions d_{x^2} - y^2 to dxy (≈16412 cm-1) and d_{z^2} (≈14845 cm-1) agree well with the band analysis results (d_{x^2} - y^2 \\to d_{xy} ≈16410 and d_{x^2} - y^2 \\to d_{z^2} ≈14850 cm-1). The unresolved separations d_{x^2} - y^2 \\to d_{xz} and d_{x^2} - y^2 \\to d_{yz} in the absorption spectra were evaluated as 26283 and 26262 cm-1, respectively. For CuA, copper chromophores in 1,3-diaminorpropane isophtalate copper(II) complex (CuB) and N-methyl-1,2-diaminoetaane-bis copper(II) polymer (CuC), the transition d_{x^2} - y^2 \\to d_{xy} (=E1≈10Dq) suffered an increase with a decrease in R̅L which was evaluated as the mean value of the copper-ligand bond lengths. The correlations between the tetragonal elongation ratio ρ (=(Rz-R̅L)/R̅L) (or the ratio G=(gz-ge)/((gx+gy)/2-ge)) and the g isotropy gav (=(gx+gy+gz)/3) (or the covalency factor N) for CuA, CuB and CuC were acquired and all the results were discussed.

  9. Water vapour in the middle atmosphere of Venus:. An improved treatment of the Venera 15 ir spectra (United States)

    Ignatiev, N. i.; Moroz, V. i.; Zasova, L. V.; Khatuntsev, I. v.


    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.

  10. 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: [Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907-2084 (United States)


    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)].

  11. Near-IR search for lensed supernovae behind galaxy clusters. II. First detection and future prospects


    Goobar, A.; Paech, K.; Stanishev, V.; Amanullah, R.; Dahlén, T.; Jönsson, J.; Kneib, J. P.; Lidman, C.; Limousin, M.; Mörtsell, E.; Nobili, S.; Richard, J.; Riehm, T.; von Strauss, M.


    Aims. Powerful gravitational telescopes in the form of massive galaxy clusters can be used to enhance the light collecting power over a limited field of view by about an order of magnitude in flux. This effect is exploited here to increase the depth of a survey for lensed supernovae at near-IR wavelengths. Methods. We present a pilot supernova search programme conducted with the ISAAC camera at VLT. Lensed galaxies behind the massive clusters A1689, A1835, and AC114 were observed for a tot...

  12. H-, He-like recombination spectra - II. l-changing collisions for He Rydberg states (United States)

    Guzmán, F.; Badnell, N. R.; Williams, R. J. R.; van Hoof, P. A. M.; Chatzikos, M.; Ferland, G. J.


    Cosmological models can be constrained by determining primordial abundances. Accurate predictions of the He I spectrum are needed to determine the primordial helium abundance to a precision of big bang nucleosynthesis models. Theoretical line emissivities at least this accurate are needed if this precision is to be achieved. In the first paper of this series, which focused on H I, we showed that differences in l-changing collisional rate coefficients predicted by three different theories can translate into 10 per cent changes in predictions for H I spectra. Here, we consider the more complicated case of He atoms, where low-l subshells are not energy degenerate. A criterion for deciding when the energy separation between l subshells is small enough to apply energy-degenerate collisional theories is given. Moreover, for certain conditions, the Bethe approximation originally proposed by Pengelly & Seaton is not sufficiently accurate. We introduce a simple modification of this theory which leads to rate coefficients which agree well with those obtained from pure quantal calculations using the approach of Vrinceanu et al. We show that the l-changing rate coefficients from the different theoretical approaches lead to differences of ˜10 per cent in He I emissivities in simulations of H II regions using spectral code CLOUDY.

  13. Effects of excited state mixing on transient absorption spectra in dimers Application to photosynthetic light-harvesting complex II

    CERN Document Server

    Valkunas, L; Trinkunas, G; Müller, M G; Holzwarth, A R


    The excited state mixing effect is taken into account considering the difference spectra of dimers. Both the degenerate (homo) dimer as well as the nondegenerate (hetero) dimer are considered. Due to the higher excited state mixing with the two-exciton states in the homodimer, the excited state absorption (or the difference spectrum) can be strongly affected in comparison with the results obtained in the Heitler-London approximation. The difference spectrum of the heterodimer is influenced by two resonance effects (i) mixing of the ground state optical transitions of both monomers in the dimer and (ii) mixing of the excited state absorption of the excited monomer with the ground state optical transition in the nonexcited monomer. These effects have been tested by simulating the difference absorption spectra of the light-harvesting complex of photosystem II (LHC II) experimentally obtained with the 60 fs excitation pulses at zero delay times and various excitation wavelengths. The pairs of coupled chlorophylls...

  14. High-resolution TNG spectra of T Tauri stars. Near-IR GIANO observations of the young variables XZ Tauri and DR Tauri (United States)

    Antoniucci, S.; Nisini, B.; Biazzo, K.; Giannini, T.; Lorenzetti, D.; Sanna, N.; Harutyunyan, A.; Origlia, L.; Oliva, E.


    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

  15. Detection of Copper (II) and Cadmium (II) binding to dissolved organic matter from macrophyte decomposition by fluorescence excitation-emission matrix spectra combined with parallel factor analysis

    International Nuclear Information System (INIS)

    Yuan, Dong-hai; Guo, Xu-jing; Wen, Li; He, Lian-sheng; Wang, Jing-gang; Li, Jun-qi


    Fluorescence excitation-emission matrix (EEM) spectra coupled with parallel factor analysis (PARAFAC) was used to characterize dissolved organic matter (DOM) derived from macrophyte decomposition, and to study its complexation with Cu (II) and Cd (II). Both the protein-like and the humic-like components showed a marked quenching effect by Cu (II). Negligible quenching effects were found for Cd (II) by components 1, 5 and 6. The stability constants and the fraction of the binding fluorophores for humic-like components and Cu (II) can be influenced by macrophyte decomposition of various weight gradients in aquatic plants. Macrophyte decomposition within the scope of the appropriate aquatic phytomass can maximize the stability constant of DOM-metal complexes. A large amount of organic matter was introduced into the aquatic environment by macrophyte decomposition, suggesting that the potential risk of DOM as a carrier of heavy metal contamination in macrophytic lakes should not be ignored. - Highlights: • Macrophyte decomposition increases fluorescent DOM components in the upper sediment. • Protein-like components are quenched or enhanced by adding Cu (II) and Cd (II). • Macrophyte decomposition DOM can impact the affinity of Cu (II) and Cd (II). • The log K M and f values showed a marked change due to macrophyte decomposition. • Macrophyte decomposition can maximize the stability constant of DOM-Cu (II) complexes. - Macrophyte decomposition DOM can influence on the binding affinity of metal ions in macrophytic lakes

  16. Microsolvation of the acetanilide cation (AA(+)) in a nonpolar solvent: IR spectra of AA(+)-L(n) clusters (L = He, Ar, N2; n ≤ 10). (United States)

    Schmies, Matthias; Patzer, Alexander; Schütz, Markus; Miyazaki, Mitsuhiko; Fujii, Masaaki; Dopfer, Otto


    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.

  17. A novel aggregation induced emission active cyclometalated Ir(III) complex as a luminescent probe for detection of copper(II) ion in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Wei; Yan, Liqiang; Tian, Wenwen; Cui, Xia; Qi, Zhengjian, E-mail:; Sun, Yueming, E-mail:


    We report the synthesis and characterization of a novel aggregation induced emission (AIE) active cyclometalated Ir(III) complex, namely [Ir(dfppy){sub 2}(phen-DPA)]PF{sub 6}, where dfppy and phen-DPA represent 2-(2,4-difluorophenyl)pyridine and 2-(bis(pyridin-2-ylmethyl)amino)-N-(1,10-phenanthrolin-5-yl)acetamide, respectively. The complex showed remarkable selectivity for copper(II) in aqueous solution over other competitive ions. Furthermore, this sensor showed a rapid and reversible response to copper(II) in aqueous solution with a detection limit of 65 nM.

  18. Quantitative impact of aerosols on numerical weather prediction. Part II: Impacts to IR radiance assimilation (United States)

    Marquis, J. W.; Campbell, J. R.; Oyola, M. I.; Ruston, B. C.; Zhang, J.


    This is part II of a two-part series examining the impacts of aerosol particles on weather forecasts. In this study, the aerosol indirect effects on weather forecasts are explored by examining the temperature and moisture analysis associated with assimilating dust contaminated hyperspectral infrared radiances. The dust induced temperature and moisture biases are quantified for different aerosol vertical distribution and loading scenarios. The overall impacts of dust contamination on temperature and moisture forecasts are quantified over the west coast of Africa, with the assistance of aerosol retrievals from AERONET, MPL, and CALIOP. At last, methods for improving hyperspectral infrared data assimilation in dust contaminated regions are proposed.

  19. Synthesis and spectral studies of manganese(II), cobalt(II), nickel(II), copper(II), zinc(II), cadmium(II) and mercury(II) complexes of 4-oxo-4H-1-benzopyran-3-carboxaldehyde hydrazone derivatives

    International Nuclear Information System (INIS)

    Nawar, N.; Khattab, M.A.; Bekheit, M.M.; El-Kaddah, A.H.


    A few complexes of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) with 4-oxo-4H-1-benzopyran-3-(carboxaldehyde-4-chlorobenzylhydrazone) (BCBH) and 4-oxo-4H-1-benzopyran-3-(carboxaldehyde-4-methylbenzylhydrazone) (BMBH) have been synthesised and characterized by elemental analysis, molar conductivities, magnetic measurements and infrared (IR) and visible spectral studies. The IR spectra show that BCBH and BMBH behave as bidentate ligands either in the keto or enol form. (author). 24 refs., 2 tabs

  20. Syntheses and spectroscopic properties of mercury(II) and nickel(II ...

    African Journals Online (AJOL)

    Mercury(II) complex, [Hg2(BPTU-2H)Cl2] and nickel(II) complex, [Ni(BPTU-H)2] were prepared by reacting Bis(N-phenylthiourea), BPTU, with mercury(II) chloride and nickel(II) acetate respectively. The complexes were characterized by IR, diffuse reflectance, 1H NMR spectra and elemental analysis. BPTU acts as ...

  1. DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters (United States)


    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

  2. Reactor antineutrino spectra and their application to antineutrino-induced reactions II

    International Nuclear Information System (INIS)

    Vogel, P.; Schenter, G.K.; Mann, F.M.; Schenter, R.E.


    The antineutrino and electron spectra associated with various nuclear fuels are calculated. There are substantial differences between the spectra of different uranium and plutonium isotopes. On the other hand, the dependence on the energy and flux of the fission inducing neutrons is very weak. The resulting spectra can be used for calculation of the antineutrino and electron spectra of an arbitrary nuclear reactor at various stages of its refueling cycle. The sources of uncertainties in the spectrum are identified and analyzed in detail. The exposure time dependence of the spectrum is also discussed. The resulting anti ν/sub e/ spectra are then used to calculate the averaged cross sections of the inverse neutron β decay, weak charged and neutral current induced deuteron disintegration, and the antineutrino-electron scattering

  3. C2D spitzer-IRS spectra of disks around T tauri stars : II. PAH emission features

    NARCIS (Netherlands)

    Geers, V. C.; Augereau, J. -C; Pontoppidan, K. M.; Dullemond, C. P.; Visser, R.; Kessler-Silacci, J. E.; Evans, N. J.; van Dishoeck, E. F.; Blake, G. A.; Boogert, A. C. A.; Lahuis, F.; Merin, B.

    Aims. We search for Polycyclic Aromatic Hydrocarbon (PAH) features towards young low-mass (T Tauri) stars and compare them with surveys of intermediate mass (Herbig Ae/Be) stars. The presence and strength of the PAH features are interpreted with disk radiative transfer models exploring the PAH

  4. Femtosecond visible/visible and visible/mid-IR pump-probe study of the photosystem II core antenna complex CP47

    NARCIS (Netherlands)

    Groot, M.L.; Breton, J.; van Wilderen, L.; Dekker, J.P.; van Grondelle, R.


    CP47 is one of the two core antenna proteins of Photosystem II involved in the transfer of solar energy toward the photochemically active reaction center, the D1D2cytb559 complex. We have performed vis/vis and vis/mid-IR pump-probe experiments at room temperature as a first step in linking the

  5. The Associated Absorption Features in Quasar Spectra of the Sloan Digital Sky Survey. I. Mg II Absorption Doublets (United States)

    Chen, Zhi-Fu; Huang, Wei-Rong; Pang, Ting-Ting; Huang, Hong-Yan; Pan, Da-Sheng; Yao, Min; Nong, Wei-Jing; Lu, Mei-Mei


    Using the SDSS spectra of quasars included in the DR7Q or DR12Q catalogs, we search for Mg II λλ2796, 2803 narrow absorption doublets in the spectra data around Mg II λ2798 emission lines. We obtain 17,316 Mg II doublets, within the redshift range of 0.3299 ≤ z abs ≤ 2.5663. We find that a velocity offset of υ r 6000 km s‑1. If associated Mg II absorbers are defined by υ r present at least one associated Mg II system with {W}{{r}}λ 2796≥slant 0.2 \\mathringA . The fraction of associated Mg II systems with high-velocity outflows correlates with the average luminosities of their central quasars, indicating a relationship between outflows and the quasar feedback power. The υ r distribution of the outflow Mg II absorbers is peaked at 1023 km s‑1, which is smaller than the corresponding value of the outflow C IV absorbers. The redshift number density evolution of absorbers (dn/dz) limited by υ r > ‑3000 km s‑1 differs from that of absorbers constrained by υ r > 2000 km s‑1. Absorbers limited by υ r > 2000 km s‑1 and higher values exhibit profiles similar to dn/dz. In addition, the dn/dz is smaller when absorbers are constrained with larger υ r . The distributions of equivalent widths, and the ratio of {W}rλ 2796/{W}rλ 2803, are the same for associated and intervening systems, and independent of quasar luminosity.

  6. Serum from Chronic Hepatitis B Patients Promotes Growth and Proliferation via the IGF-II/IGF-IR/MEK/ERK Signaling Pathway in Hepatocellular Carcinoma Cells. (United States)

    Ji, Yuanyuan; Wang, Zhidong; Chen, Haiyan; Zhang, Lei; Zhuo, Fei; Yang, Qingqing


    Chronic hepatitis B virus (HBV) infection (CHB) plays a central role in the etiology of hepatocellular carcinoma (HCC). Emerging evidence implicates insulin-like growth factor (IGF)-II as a major risk factor for the growth and development of HCC. However, the relationship between HBV infection and IGF-II functions remains to be elucidated. Levels of circulating IGF-II and IGF-I receptor (IGF-IR) in healthy donors (HDs) and CHB patients were tested by ELISA. Human HCC cell lines (HepG-2, SMMC-7721, MHCC97-H) were incubated with serum from HDs and CHB patients at various concentrations for 24, 48, and 72 h. MTT and plate colony formation assays, BrdU ELISA, ELISA, small-interfering RNA (siRNA) transfection, quantitative real-time PCR, and western blot were applied to assess the functional and molecular mechanisms in HCC cell lines. Serum levels of IGF-II and IGF-IR were significantly higher in CHB patients than in HDs. Additionally, serum from CHB patients directly induced cell growth, proliferation, IGF-II secretion, and HDGF-related protein-2 (HRP-2) and nuclear protein 1 (NUPR1) mRNA and protein expression in HCC cells. Moreover, serum from CHB patients increased IGF-II-induced cell growth, proliferation, and HRP-2 and NUPR1 mRNA and protein expression in HCC cells. Blockade of IGF-IR clearly inhibited the above effects. Most importantly, interference with IGF-II function markedly repressed the cell proliferation and HRP-2 and NUPR1 mRNA and protein expression induced by serum from CHB patients. Furthermore, serum from CHB patients induced ERK phosphorylation via IGF-IR, with the MEK inhibitor PD98059 significantly decreasing CHB patient serum-induced IGF-II secretion, cell proliferation, and HRP-2 and NUPR1 mRNA and protein expression. Serum from CHB patients increases cell growth and proliferation and enhances HRP-2 and NUPR1 expression in HCC cells via the IGF-II/IGF-IR/MEK/ERK signaling pathway. These findings help to explain the molecular mechanisms

  7. The Magellan Evolution of Galaxies Spectroscopic and Ultraviolet Reference Atlas (MegaSaura). II. Stacked Spectra (United States)

    Rigby, J. R.; Bayliss, M. B.; Chisholm, J.; Bordoloi, R.; Sharon, K.; Gladders, M. D.; Johnson, T.; Paterno-Mahler, R.; Wuyts, E.; Dahle, H.; Acharyya, A.


    We stack the rest-frame ultraviolet spectra of N = 14 highly magnified gravitationally lensed galaxies at redshifts 1.6high redshift with the James Webb Space Telescope (JWST). We report equivalent widths to aid in proposing for and interpreting JWST spectra. We examine the velocity profiles of strong absorption features in the composite, and in a matched composite of z∼ 0 COS/HST galaxy spectra. We find remarkable similarity in the velocity profiles at z∼ 0 and z∼ 2, suggesting that similar physical processes control the outflows across cosmic time. While the maximum outflow velocity depends strongly on ionization potential, the absorption-weighted mean velocity does not. As such, the bulk of the high-ionization absorption traces the low-ionization gas, with an additional blueshifted absorption tail extending to at least ‑2000 km s‑1. We interpret this tail as arising from the stellar wind and photospheres of massive stars. Starburst99 models are able to replicate this high-velocity absorption tail. However, these theoretical models poorly reproduce several of the photospheric absorption features, indicating that improvements are needed to match observational constraints on the massive stellar content of star-forming galaxies at z∼ 2. We publicly release our composite spectra.

  8. 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. (United States)

    Muthu, S; Prasath, M; Paulraj, E Isac; Balaji, R Arun


    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.

  9. 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: [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States)


    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.

  10. New approach for determination of the influence of long-range order and selected ring oscillations on IR spectra in zeolites (United States)

    Mikuła, Andrzej; Król, Magdalena; Mozgawa, Włodzimierz; Koleżyński, Andrzej


    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.

  11. Good Abundances from Bad Spectra: II. Application and a New Stellar Color-Temperature Calibration (United States)

    Jones, J. Bryn; Wyse, Rosemary F. G.; Gilmore, Gerard


    Stellar spectra derived from current multiple-object fiber-fed spectroscopic radial-velocity surveys, of the type feasible with, among other examples, AUTOFIB, 2dF, HYDRA, NESSIE, and the Sloan survey, differ significantly from those traditionally used for determination of stellar abundances. The spectra tend to be of moderate resolution (around 1 A) and signal-to-noise ratio (around 10-20 per resolution element), and cannot usually have reliable continuum shapes determined over wavelength ranges in excess of a few tens of Angstroms. Nonetheless, with care and a calibration of stellar effective temperature from photometry, independent of the spectroscopy, reliable iron abundances can be derived. We have developed techniques to extract true iron abundances and surface gravities from low signal-to-noise ratio, intermediate resolution spectra of G-type stars in the 4000-5000A wavelength region. The theoretical basis and calibration using synthetic spectra are described in detail in another paper (Jones, Gilmore and Wyse, 1995). The practical application of these techniques to observational data, which requires some modification from the ideal case of synthetic data, is given in the present paper. An externally-derived estimate of stellar effective temperature is required in order to constrain parameter space sufficiently; a new derivation of the V-I effective temperature relation is thus an integral part of the analysis presented here. We have derived this relationship from analysis of available relevant data for metal-poor G dwarfs, the first such calibration. We test and calibrate our techniques by analysis of spectra of the twilight sky, of member stars of the cluster M67, and of a set of field stars of known metallicity. We show that this method, combined with our new color-temperature calibration, can provide true iron abundances, with an uncertainty of less than 0.2 dex over the range of metallicty found in the Galactic thick and thin disks, from spectra

  12. Precious metals in SDSS quasar spectra. II. Tracking the evolution of strong, 0.4 < z < 2.3 Mg II absorbers with thousands of systems

    International Nuclear Information System (INIS)

    Seyffert, Eduardo N.; Simcoe, Robert A.; Cooksey, Kathy L.; O'Meara, John M.; Kao, Melodie M.; Prochaska, J. Xavier


    We have performed an analysis of over 34,000 Mg II doublets at 0.36 < z < 2.29 in Sloan Digital Sky Survey (SDSS) Data Release 7 quasar spectra; the catalog, advanced data products, and tools for analysis are publicly available. The catalog was divided into 14 small redshift bins with roughly 2500 doublets in each and from Monte Carlo simulations, we estimate 50% completeness at rest equivalent width W r ≈ 0.8 Å. The equivalent width frequency distribution is described well by an exponential model at all redshifts, and the distribution becomes flatter with increasing redshift, i.e., there are more strong systems relative to weak ones. Direct comparison with previous SDSS Mg II surveys reveals that we recover at least 70% of the doublets in these other catalogs, in addition to detecting thousands of new systems. We discuss how these surveys came by their different results, which qualitatively agree but because of the very small uncertainties, differ by a statistically significant amount. The estimated physical cross section of Mg II-absorbing galaxy halos increased approximately threefold from z = 0.4 to z = 2.3, while the W r ≥ 1 Å absorber line density, dN MgII /dX, grew by roughly 45%. Finally, we explore the different evolution of various absorber populations—damped Lyα absorbers, Lyman limit systems, strong C IV absorbers, and strong and weaker Mg II systems—across cosmic time (0 < z < 6).

  13. Raman Signatures of Broken Inversion Symmetry and In-Plane Anisotropy in Type-II Weyl Semimetal Candidate TaIrTe4. (United States)

    Liu, Yinan; Gu, Qiangqiang; Peng, Yu; Qi, Shaomian; Zhang, Na; Zhang, Yinong; Ma, Xiumei; Zhu, Rui; Tong, Lianming; Feng, Ji; Liu, Zheng; Chen, Jian-Hao


    The layered ternary compound TaIrTe 4 is an important candidate to host the recently predicted type-II Weyl fermions. However, a direct and definitive proof of the absence of inversion symmetry in this material, a prerequisite for the existence of Weyl Fermions, has so far remained evasive. Herein, an unambiguous identification of the broken inversion symmetry in TaIrTe 4 is established using angle-resolved polarized Raman spectroscopy. Combining with high-resolution transmission electron microscopy, an efficient and nondestructive recipe to determine the exact crystallographic orientation of TaIrTe 4 crystals is demonstrated. Such technique could be extended to the fast identification and characterization of other type-II Weyl fermions candidates. A surprisingly strong in-plane electrical anisotropy in TaIrTe 4 thin flakes is also revealed, up to 200% at 10 K, which is the strongest known electrical anisotropy for materials with comparable carrier density, notably in such good metals as copper and silver. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Analysis of serum from type II diabetes mellitus and diabetic complication using surface-enhanced Raman spectra (SERS) (United States)

    Han, H. W.; Yan, X. L.; Dong, R. X.; Ban, G.; Li, K.


    In this paper, we show surface-enhanced Raman spectra (SERS) of serums from type II diabetes mellitus and diabetic complication (coronary disease, glaucoma and cerebral infarction), and analyze the SERS through the multivariate statistical methods of principal component analysis (PCA). In particular, we find that there exist many adenines in these serums, which maybe come from DNA (RNA) damage. The relative intensity of the band at 725±2 cm-1 assigned to adenine is higher for patients than for the healthy volunteers; therefore, it can be used as an important ‘fingerprint’ in order to diagnose these diseases. It is also shown that serums from type II diabetes mellitus group, diabetic complication group and healthy volunteers group can be discriminated by PCA.

  15. Synthetic seismograms - II. Synthesis of amplitude spectra and seismograms of P waves from underground nuclear explosions

    International Nuclear Information System (INIS)

    Banghar, A.R.


    As a part of programme of seismic detection of underground nuclear explosions, step by step variations in the amplitude spectra and waveforms of P wave signal, as it propagates from source to receiver region, are investigated. Influences on the amplitude spectra and waveforms of teleseismic p waves due to : (1) variation in the shape of reduced displacement potential, (2) variation of mantle Q values, (3) change in depth, (4) various yields, (5) spalling, and (6) variation of crustal structure at source as well as at receiver are studied. The results show that for a yield of 85 kilotons, the time structure of seismograms is nearly same for four types of reduced displacement potentials considered here. The duration of waveforms is affected both by crustal structure at source as well as due to spalling. In general, effect of receiver crust on seismograms is found to be minor. Synthesized and observed P wave seismograms for Longshot, Milrow and Cannikin underground nuclear explosions are computed at various seismometer array stations of the UKAEA. Computed seismograms compare well with the recorded ones. It is seen that: (1) overburden P wave velocity inferred from seismograms is less as compared to its value obtained from on-site measurements, and (2) the source function, the source crust transfer function, the mantle transfer function and the spalling function are the most important factors that influence shaping of spectra and seismograms. (M.G.B.)

  16. Approaching the Type-II Dirac Point and Concomitant Superconductivity in Pt-doping Stabilized Metastable 1T-phase IrTe2


    Fei, Fucong; Bo, Xiangyan; Wang, Pengdong; Ying, Jianghua; Chen, Bo; Liu, Qianqian; Zhang, Yong; Sun, Zhe; Qu, Fanming; Zhang, Yi; Li, Jian; Song, Fengqi; Wan, Xiangang; Wang, Baigeng; Wang, Guanghou


    Topological semimetal is a topic of general interest in material science. Recently, a new kind of topological semimetal called type-II Dirac semimetal with tilted Dirac cones is discovered in PtSe2 family. However, the further investigation is hindered due to the huge energy difference from Dirac points to Fermi level and the irrelevant conducting pockets at Fermi surface. Here we characterize the optimized type-II Dirac dispersions in a metastable 1T phase of IrTe2. Our strategy of Pt doping...

  17. Spatially resolved star formation and dust attenuation in Mrk 848: Comparison of the integral field spectra and the UV-to-IR SED (United States)

    Yuan, Fang-Ting; Argudo-Fernández, María; Shen, Shiyin; Hao, Lei; Jiang, Chunyan; Yin, Jun; Boquien, Médéric; Lin, Lihwai


    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.

  18. 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 (United States)

    Alcolea Palafox, M.; Rastogi, V. K.; Singh, S. P.


    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.

  19. Acetylenes bearing Aromatic Terminal Groups. : II 13C-NMR Spectra of Monosubstituted Diphenylacetylenes


    野本, 健雄; Nomoto, Takeo


    Six monosubstituted diphenylacetylenes, p-X-C6H4-C≡C-C6H5 1 (Ⅹ=NMe2, NH2, OMe, Cl, and NO2), were synthesized, and 13C-NMR spectra of their acetylenic carbons were measured. Hammett plots of the chemical shifts of the acetylenic α-13C and β-13C (against substituent constants σ) respectively showed a linear relationship, eXCept for β-13C on NMe2 and NH2 groups. The effects of substituents on 13C-Chemical shifts of diphenylacetylenes and effeciency of the C≡C bonds in transmitting the substitue...

  20. Ultraviolet spectra of field horizontal-branch A-type stars. II

    International Nuclear Information System (INIS)

    Philip, A.G.D.; Hayes, D.S.; Adelman, S.J.


    The spectra of six additional A-type stars have been obtained at low resolution between 1200 and 1900 A with the IUE. The energy distributions of four of the stars match that of the field horizontal branch (FHB) distribution in Huenemoerder et al. (1984) while those of the other two do not. Three of the FHB stars fall above a line in the C(19 - V)0 vs. (b-y)0 diagram; however, HD 60825 is anomalously blue for its C(19 - V) color. 7 refs

  1. Test and evaluation of IR detectors and arrays II; Proceedings of the Meeting, Orlando, FL, Apr. 22, 23, 1992 (United States)

    Hoke, Forney M.

    The present conference discusses a radiometric calibration system for IR cameras, a methodology for testing IR focal-plane arrays in simulated nuclear radiation environments, process optimization for Si:As In-bumped focal-plane arrays, precise MTF measurements for focal-plane arrays, and IR focal-plane array crosstalk measurement. Also discussed are an imaging metric for IR focal-plane arrays, optical stimuli for high-volume automated testing of 2D HgCdTe focal-plane arrays, the evaluation of a solid-state photomultiplier focal-plane array for SDI, spectral effects on bulk photoconductors operated at cryogenic temperatures, and a novel technique for measuring the ionizing radiation effects in MOS transistors.

  2. Stark broadening in the laser-induced Cu I and Cu II spectra

    International Nuclear Information System (INIS)

    Skočić, M; Burger, M; Nikolić, Z; Bukvić, S; Djeniže, S


    In this work we present the Stark widths (W) of 22 neutral (Cu I) and 100 singly ionized (Cu II) copper spectral lines that have been measured at 18 400 K and 19 300 K electron temperatures and 6.3 × 10  22 m −3 and 2.1 × 10  23 m −3 electron densities, respectively. The experiment is conducted in the laser-induced plasma—the Nd:YAG laser, operating at 532 nm, was used to produce plasma from the copper sample in the residual air atmosphere at a pressure of 8 Pa. The electron temperature and density were estimated by the Boltzmann-plot method and from the Saha equation. The investigated Cu I lines belong to the 4s–4p′, 4s  2 –4p″ and 4p′–4d′ transitions while Cu II spectral lines belong to the 4s–4p, 4p–5s, 4p–4d, 4p–4s  2 , 4d–4f and 4d–v transitions. Comparison with existing experimental data was possible only in the case of 17 Cu II lines due to a lack of experimental and theoretical values. The rest of the data, Stark widths of 22 Cu I and 83 Cu II lines are published for the first time. (paper)


    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Junbo; Shi, Jianrong; Liu, Chao [Key Laboratory of Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, A20 Datun Road, Chaoyang District, Beijing 100012 (China); Pan, Kaike [Apache Point Observatory and New Mexico State University, P.O. Box 59, Sunspot, NM 88349-0059 (United States); Prieto, Carlos Allende, E-mail: [Instituto de Astrofísica de Canarias, E-38205 La Laguna, Tenerife (Spain)


    Aiming at testing the validity of our magnesium atomic model and investigating the effects of non-local thermodynamical equilibrium (NLTE) on the formation of the H -band neutral magnesium lines, we derive the differential Mg abundances from selected transitions for 13 stars either adopting or relaxing the assumption of local thermodynamical equilibrium (LTE). Our analysis is based on high-resolution and high signal-to-noise ratio H -band spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE) and optical spectra from several instruments. The absolute differences between the Mg abundances derived from the two wavelength bands are always less than 0.1 dex in the NLTE analysis, while they are slightly larger for the LTE case. This suggests that our Mg atomic model is appropriate for investigating the NLTE formation of the H -band Mg lines. The NLTE corrections for the Mg i H -band lines are sensitive to the surface gravity, becoming larger for smaller log g values, and strong lines are more susceptible to departures from LTE. For cool giants, NLTE corrections tend to be negative, and for the strong line at 15765 Å they reach −0.14 dex in our sample, and up to −0.22 dex for other APOGEE stars. Our results suggest that it is important to include NLTE corrections in determining Mg abundances from the H -band Mg i transitions, especially when strong lines are used.

  4. OSO 8 X-ray spectra of clusters of galaxies. II - Discussion (United States)

    Smith, B. W.; Mushotzky, R. F.; Serlemitsos, P. J.


    An observational description of X-ray clusters of galaxies is given based on OSO 8 X-ray results for spatially integrated spectra of 20 such clusters and various correlations obtained from these results. It is found from a correlation between temperature and velocity dispersion that the X-ray core radius should be less than the galaxy core radius or, alternatively, that the polytropic index is about 1.1 for most of the 20 clusters. Analysis of a correlation between temperature and emission integral yields evidence that more massive clusters accumulate a larger fraction of their mass as intracluster gas. Galaxy densities and optical morphology, as they correlate with X-ray properties, are reexamined for indications as to how mass injection by galaxies affects the density structure of the gas. The physical arguments used to derive iron abundances from observed equivalent widths of iron line features in X-ray spectra are critically evaluated, and the associated uncertainties in abundances derived in this manner are estimated to be quite large.

  5. Wavelength-selective bleaching of the optical spectra of trapped electrons in organic glasses. II

    International Nuclear Information System (INIS)

    Paraszczak, J.; Willard, J.E.


    Further resolution of the inhomogeneous optical spectra of trapped electrons (e - /sub t/) in organic glasses has been obtained from wavelength selective bleaching and thermal decay studies on 3-methylpentane-d 14 (3MP-d 14 ) and 2-methyltetrahydrofuran (MTHF) following γ irradiation in the temperature region of 20 K, and limits on the degree of resolution achievable have been indicated. Exposure of 3MP-d 14 to light of wavelengths >2100 nm (from a tunable laser) reduces the optical densities at the bleaching wavelength and longer to zero, while ''peeling off'' a portion of the O.D. at all shorter wavelengths but leaving the remainder of the spectrum unaffected. The fraction of the integrated optical spectrum, ∫OD d (eV), removed by bleaching at each wavelength tested, and also by thermal decay, is equivalent to the fraction of the total e - /sub t/ spins removed and measured by ESR. 1064 nm light bleaches the spectrum nearly uniformly, confirming that the spectra of all of the e - /sub t/ have blue tails with similar ease of bleaching. Heretofore unobserved low temperature thermal decay of e - /sub t/ occurs at 20 and 40 K (20% of the spin concentration in 30 min, 35% in 3h). The rate of decay of the optical spectrum decreases with decreasing wavelength of observation (2.5, 2.2, 1.8, and 1.5 μ), but at each wavelength is the same at 40 K as at 20 K, consistent

  6. Infrared spectra of mineral species

    CERN Document Server

    Chukanov, Nikita V


    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.

  7. Towards a full reference library of MS(n) spectra. II: A perspective from the library of pesticide spectra extracted from the literature/Internet. (United States)

    Milman, Boris L; Zhurkovich, Inna K


    To gain perspective on building full transferable libraries of MS(n) spectra from their diverse/numerous collections, a new library was built from 1723 MS(>1) spectra (mainly MS² spectra) of 490 pesticides and related compounds. Spectra acquired on different types of tandem instruments in various experimental conditions were extracted from 168 literature articles and Internet sites. Testing of the library was based on searches where 'unknown' and reference spectra originated from different sources (mainly from different laboratories) were cross-compared. The NIST 05 MS² library was added to the reference spectra. The library searches were performed with all the test spectra or were divided into different subsamples containing (a) various numbers of replicate spectra of test compounds or (b) spectra acquired from different instrument types. Thus, the dependence of true/false search (identification) result rates on different factors was explored. The percentage of 1st rank correct identifications (true positives) for the only 'unknown' mass spectrum and two and more reference spectra and matching precursor ion m/z values was 89%. For qualified matches, above the cut-off match factor, that rate decreased to 80%. The corresponding rates based on the best match for two and more 'unknown' and reference spectral replicates were 89-94%. For quadrupole instruments, the rates were even higher: 91-95% (one 'unknown' spectrum) and 90-100% (two and more such spectra). This study shows that MS² spectral libraries generated from the numerous literature/Internet sources are not less efficient for the goal of identification of unknown compounds including pesticides than very common EI-MS¹ libraries and are almost as efficient as the most productive from current MS² spectral databases. Such libraries may be used as individual reference databases or supplements to large experimental spectral collections covering many groups of abundant compounds and different types of tandem

  8. Raman spectra of Cu{sub 2}B{sup II}C{sup IV}X{sub 4}{sup VI} magnetic quaternary semiconductor compounds with tetragonal stannite type structure

    Energy Technology Data Exchange (ETDEWEB)

    Rincón, C., E-mail:; Quintero, M.; Power, Ch.; Moreno, E.; Quintero, E.; Morocoima, M. [Centro de Estudios de Semiconductores, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes, Mérida (Venezuela, Bolivarian Republic of); Henao, J. A.; Macías, M. A. [Grupo de Investigación en Química Estructural, Facultad de Ciencias, Escuela de Química, Universidad Industrial de Santander, Apartado Aéreo 678, Bucaramanga (Colombia)


    A comparative study of the Raman spectra of Cu{sub 2}B{sup II}C{sup IV}S{sub 4}{sup VI} and Cu{sub 2}B{sup II}C{sup IV}Se{sub 4}{sup VI}(where B = Mn or Fe) magnetic quaternary semiconductor compounds with stannite-type structure (I4{sup ¯}2m) has been done. Most of the fourteen Raman lines expected for these materials were observed in the spectra. The two strongest lines observed have been assigned to the IR inactive A{sub 1}{sup 1} and A{sub 1}{sup 2} stannite modes that originated from the motion of the S or Se anion around the Cu and C{sup IV} cations remaining at rest. The shift in the frequency of these two lines of about 150 cm{sup −1} to lower energies observed in Cu{sub 2}B{sup II}C{sup IV}Se{sub 4}{sup VI} compounds as compared to those in Cu{sub 2}B{sup II}C{sup IV}S{sub 4}{sup VI} ones, can then be explained as due to the anion mass effect. Based on the fact that values of these frequencies depend mainly on anion mass and bond-stretching forces between nearest-neighbor atoms, the vibrational frequencies v{sup ¯}(A{sub 1}{sup 2}) and v{sup ¯}(A{sub 1}{sup 2}) of both modes for several Cu{sub 2}B{sup II}C{sup IV}X{sub 4}{sup VI} stannite compounds (where X = S, Se, or Te) very close to the experimental data reported for these materials were calculated from a simple model that relates these stretching forces to the anion-cation bond-distances.

  9. Infrared Spectra and Optical Constants of Astronomical Ices: II. Ethane and Ethylene (United States)

    Hudson, Reggie L.; Gerakines, Perry A.; Moore, M. H.


    Infrared spectroscopic observations have established the presence of hydrocarbon ices on Pluto and other TNOs, but the abundances of such molecules cannot be deduced without accurate optical constants (n, k) and reference spectra. In this paper we present our recent measurements of near- and mid-infrared optical constants for ethane (C2H6) and ethylene (C2H4) in multiple ice phases and at multiple temperatures. As in our recent work on acetylene (C2H2), we also report new measurements of the index of refraction of each ice at 670 nm. Comparisons are made to earlier work where possible, and electronic versions of our new results are made available.

  10. Elimination of interference from water in KBr disk FT-IR spectra of solid biomaterials by chemometrics solved with kinetic modeling (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...

  11. Genetic variation in candidate obesity genes ADRB2, ADRB3, GHRL, HSD11B1, IRS1, IRS2, and SHC1 and risk for breast cancer in the Cancer Prevention Study II. (United States)

    Feigelson, Heather Spencer; Teras, Lauren R; Diver, W Ryan; Tang, Weining; Patel, Alpa V; Stevens, Victoria L; Calle, Eugenia E; Thun, Michael J; Bouzyk, Mark


    Obesity has consistently been associated with postmenopausal breast cancer risk. Proteins that are secreted by adipose tissue or are involved in regulating body mass may play a role in breast tumor development. We conducted a nested case-control study among postmenopausal women from the American Cancer Society Cancer Prevention Study II Nutrition Cohort to determine whether genes associated with obesity increase risk for breast cancer. Tagging single nucleotide polymorphisms (SNPs) were selected to capture common variation across seven candidate genes that encode adipose-related proteins: ADRB2, ADRB3, GHRL, HSD11B1, IRS1, IRS2, and SHC1. Thirty-nine SNPs were genotyped in 648 cases and 659 controls. Logistic regression models were used to examine the association between each tagging SNP and risk for breast cancer while adjusting for matching factors and potential confounders. We also examined whether these SNPs were associated with measures of adult adiposity. Two out of five tagging SNPs in HSD11B1 were associated with breast cancer (rs11807619, P = 0.006; rs932335, P = 0.0001). rs11807619 and rs932335 were highly correlated (r2 = 0.74) and, when modeled as a haplotype, only haplotypes containing the rs932335 C allele were associated with breast cancer. The rs932335 C allele was associated with a nearly twofold increased risk for breast cancer (odds ratio = 1.83, 95% confidence interval = 1.01-3.33 for C/C versus G/G). Three of the 11 SNPs for IRS2 were associated with breast cancer (rs4773082, P = 0.007; rs2289046, P = 0.016; rs754204, P = 0.03). When these three SNPs were examined as a haplotype, only the haplotype that included the G allele of rs2289046 was associated with breast cancer (odds ratio = 0.76, 95% confidence interval = 0.63-0.92 for TGC versus CAT). IRS2 rs2289046, rs754204, and rs12584136 were also associated with adult weight gain but only among cases. None of the other SNPs in any gene investigated were associated with breast cancer or

  12. 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. (United States)

    Ramalingam, S; Jayaprakash, A; Mohan, S; Karabacak, M


    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.

  13. Vacuum ultraviolet photochemistry of CH4 and isotopomers. II. Product channel fields and absorption spectra

    International Nuclear Information System (INIS)

    Wang, Jen-Han; Liu, Kopin; Min, Zhiyuan; Su, Hongmei; Bersohn, Richard; Preses, Jack; Larese, John Z.


    In part I of this work the relative velocities and anisotropies of the atomic H and D fragments from methane photolysis at 10.2 eV were measured. In this paper the relative abundance of the methyl and methylene fragments are reported. A complete set of quantum yields for the different photodissociation channels of each isotopomer is obtained by combining the two sets of data. Previously it was found that H atoms are almost four times more likely than D atoms to be ejected; now it is found that hydrogen molecule photofragments are much richer in H atoms than in D. Overall, the heavier D atoms are more likely than the H atoms to remain attached to the carbon atom. An implication for astrophysics is discussed. The VUV absorption spectra of CH 4 and CH 3 D are almost identical both at room temperature and 75 K. There is, as expected, no variation in the absorption spectrum with temperature. Evidence is given that all or almost all of the methylene is produced in the a 1 A 1 and not in the ground 3 B 1 state. (c) 2000 American Institute of Physics

  14. Spectral simplicity of apparent complexity. II. Exact complexities and complexity spectra (United States)

    Riechers, Paul M.; Crutchfield, James P.


    The meromorphic functional calculus developed in Part I overcomes the nondiagonalizability of linear operators that arises often in the temporal evolution of complex systems and is generic to the metadynamics of predicting their behavior. Using the resulting spectral decomposition, we derive closed-form expressions for correlation functions, finite-length Shannon entropy-rate approximates, asymptotic entropy rate, excess entropy, transient information, transient and asymptotic state uncertainties, and synchronization information of stochastic processes generated by finite-state hidden Markov models. This introduces analytical tractability to investigating information processing in discrete-event stochastic processes, symbolic dynamics, and chaotic dynamical systems. Comparisons reveal mathematical similarities between complexity measures originally thought to capture distinct informational and computational properties. We also introduce a new kind of spectral analysis via coronal spectrograms and the frequency-dependent spectra of past-future mutual information. We analyze a number of examples to illustrate the methods, emphasizing processes with multivariate dependencies beyond pairwise correlation. This includes spectral decomposition calculations for one representative example in full detail.

  15. DFT studies for three Cu(II) coordination polymers: Geometrical and electronic structures, g factors and UV-visible spectra (United States)

    Ding, Chang-Chun; Wu, Shao-Yi; Xu, Yong-Qiang; Wu, Li-Na; Zhang, Li-Juan


    This work presents a systematic density functional theory (DFT) study for geometrical and electronic structures, g factors and UV-vis spectra of three Cu(II) coordination polymers (CPs) [Cu(XL)(NO3)2]n (1), {[Cu(XL)(4,4‧-bpy)(NO3)2]•CH3CN}n (2) and {[Cu(XL)3](NO3)2·3.5H2O}n (3) based on the ligand N,N‧-bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxdiimide bi(1,2,4-triazole) (XL) with the linker triazole coordinated with copper to construct the CPs. For three CPs with distinct ligands, the optimized molecular structures with PBE0 hybrid functional and the 6-311g basis set agree well with the corresponding XRD data. Meanwhile, the electronic properties are also analyzed for all the systems. The calculated g factors are found sensitive to the (Hartree-Fock) HF character due to the significant hybridization between copper and ligand orbitals. The calculated UV-visible spectra reveal that the main electronic transitions for CP 1 contain d-d and CT transitions, while those for CPs 2 and 3 largely belong to CT ones. The present CPs seem difficult to adsorb small molecules, e.g., CP 1 with H2O and NO2 exhibit unfavorable adsorption and deformation structures near the Cu2+ site.

  16. 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.


    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

  17. Far-UV, visible, and near-IR reflectance spectra of frosts of H2O, CO2, NH3 and SO2 (United States)

    Hapke, B.; Wells, E.; Wagner, J.; Partlow, W.


    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.


    Energy Technology Data Exchange (ETDEWEB)

    Siegel, Daniel M. [Max Planck Institute for Gravitational Physics (Albert Einstein Institute), Am Mühlenberg 1, D-14476 Potsdam-Golm (Germany); Ciolfi, Riccardo, E-mail:, E-mail: [Physics Department, University of Trento, Via Sommarive 14, I-38123 Trento (Italy)


    Recent observations indicate that in a large fraction of binary neutron star (BNS) mergers a long-lived neutron star (NS) may be formed rather than a black hole. Unambiguous electromagnetic (EM) signatures of such a scenario would strongly impact our knowledge on how short gamma-ray bursts (SGRBs) and their afterglow radiation are generated. Furthermore, such EM signals would have profound implications for multimessenger astronomy with joint EM and gravitational-wave (GW) observations of BNS mergers, which will soon become reality thanks to the ground-based advanced LIGO/Virgo GW detector network. Here we explore such EM signatures based on the model presented in a companion paper, which provides a self-consistent evolution of the post-merger system and its EM emission up to ∼10{sup 7} s. Light curves and spectra are computed for a wide range of post-merger physical properties. We present X-ray afterglow light curves corresponding to the “standard” and the “time-reversal” scenario for SGRBs (prompt emission associated with the merger or with the collapse of the long-lived NS). The light curve morphologies include single and two-plateau features with timescales and luminosities that are in good agreement with Swift observations. Furthermore, we compute the X-ray signal that should precede the SGRB in the time-reversal scenario, the detection of which would represent smoking-gun evidence for this scenario. Finally, we find a bright, highly isotropic EM transient peaking in the X-ray band at ∼10{sup 2}–10{sup 4} s after the BNS merger with luminosities of L{sub X} ∼ 10{sup 46}–10{sup 48} erg s{sup −1}. This signal represents a very promising EM counterpart to the GW emission from BNS mergers.

  19. IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part II

    International Nuclear Information System (INIS)

    Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, Alain; Csaszar, Attila G.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, Olga V.; Polyansky, Oleg L.; Rothman, Laurence S.; Toth, Robert A.; Vandaele, Ann Carine; Zobov, Nikolai F.; Fally, Sophie; Fazliev, Alexander Z.; Furtenbacher, Tibor; Gordon, Iouli E.; Hu, Shui-Ming


    This is the second of a series of articles reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependences, and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. This article presents energy levels and line positions of the following singly deuterated isotopologues of water: HD 16 O, HD 17 O, and HD 18 O. The MARVEL (measured active rotational-vibrational energy levels) procedure is used to determine the levels, the lines, and their self-consistent uncertainties for the spectral regions 0-22 708, 0-1674, and 0-12 105 cm -1 for HD 16 O, HD 17 O, and HD 18 O, respectively. For HD 16 O, 54 740 transitions were analyzed from 76 sources, the lines come from spectra recorded both at room temperature and from hot samples. These lines correspond to 36 690 distinct assignments and 8818 energy levels. For HD 17 O, only 485 transitions could be analyzed from three sources; the lines correspond to 162 MARVEL energy levels. For HD 18 O, 8729 transitions were analyzed from 11 sources and these lines correspond to 1864 energy levels. The energy levels are checked against ones determined from accurate variational nuclear motion computations employing exact kinetic energy operators. This comparison shows that the measured transitions account for about 86% of the anticipated absorbance of HD 16 O at 296 K and that the transitions predicted by the MARVEL energy levels account for essentially all the remaining absorbance. The extensive list of MARVEL lines and levels obtained are given in the Supplementary Material of this article, as well as in a distributed information system applied to water, W-DIS, where they can easily be retrieved. In addition, the transition and energy level information for H 2 17 O and H 2 18 O, given in the first paper of this series [Tennyson, et al. J Quant Spectr Rad Transfer 2009;110:573-96], has been updated.

  20. Atmospheres and spectra of strongly magnetized neutron stars - II. The effect of vacuum polarization (United States)

    Ho, Wynn C. G.; Lai, Dong


    We study the effect of vacuum polarization on the atmosphere structure and radiation spectra of neutron stars with surface magnetic fields B= 1014-1015 G, as appropriate for magnetars. Vacuum polarization modifies the dielectric property of the medium and gives rise to a resonance feature in the opacity; this feature is narrow and occurs at a photon energy that depends on the plasma density. Vacuum polarization can also induce resonant conversion of photon modes via a mechanism analogous to the Mikheyev-Smirnov-Wolfenstein (MSW) mechanism for neutrino oscillation. We construct atmosphere models in radiative equilibrium with an effective temperature of a few ×106 K by solving the full radiative transfer equations for both polarization modes in a fully ionized hydrogen plasma. We discuss the subtleties in treating the vacuum polarization effects in the atmosphere models and present approximate solutions to the radiative transfer problem which bracket the true answer. We show from both analytic considerations and numerical calculations that vacuum polarization produces a broad depression in the X-ray flux at high energies (a few keV <~E<~ a few tens of keV) as compared to models without vacuum polarization; this arises from the density dependence of the vacuum resonance feature and the large density gradient present in the atmosphere. Thus the vacuum polarization effect softens the high-energy tail of the thermal spectrum, although the atmospheric emission is still harder than the blackbody spectrum because of the non-grey opacities. We also show that the depression of continuum flux strongly suppresses the equivalent width of the ion cyclotron line and therefore makes the line more difficult to observe.

  1. New Fe i Level Energies and Line Identifications from Stellar Spectra. II. Initial Results from New Ultraviolet Spectra of Metal-poor Stars

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, Ruth C. [SETI Institute and Astrophysical Advances, 607 Marion Place, Palo Alto, CA 94301 (United States); Kurucz, Robert L. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Ayres, Thomas R., E-mail: [Center for Astrophysics and Space Astronomy, University of Colorado, 389 UCB, Boulder, CO 80309-0389 (United States)


    The Fe i spectrum is critical to many areas of astrophysics, yet many of the high-lying levels remain uncharacterized. To remedy this deficiency, Peterson and Kurucz identified Fe i lines in archival ultraviolet and optical spectra of metal-poor stars, whose warm temperatures favor moderate Fe i excitation. Sixty-five new levels were recovered, with 1500 detectable lines, including several bound levels in the ionization continuum of Fe i. Here, we extend the previous work by identifying 59 additional levels, with 1400 detectable lines, by incorporating new high-resolution UV spectra of warm metal-poor stars recently obtained by the Hubble Space Telescope Imaging Spectrograph. We provide gf values for these transitions, both computed as well as adjusted to fit the stellar spectra. We also expand our spectral calculations to the infrared, confirming three levels by matching high-quality spectra of the Sun and two cool stars in the H -band. The predicted gf values suggest that an additional 3700 Fe i lines should be detectable in existing solar infrared spectra. Extending the empirical line identification work to the infrared would help confirm additional Fe i levels, as would new high-resolution UV spectra of metal-poor turnoff stars below 1900 Å.

  2. Research as a guide for curriculum development: An example from introductory spectroscopy. II. Addressing student difficulties with atomic emission spectra (United States)

    Ivanjek, L.; Shaffer, P. S.; McDermott, L. C.; Planinic, M.; Veza, D.


    This is the second of two closely related articles (Paper I and Paper II) that together illustrate how research in physics education has helped guide the design of instruction that has proved effective in improving student understanding of atomic spectroscopy. Most of the more than 1000 students who participated in this four-year investigation were science majors enrolled in the introductory calculus-based physics course at the University of Washington (UW) in Seattle, WA, USA. The others included graduate and undergraduate teaching assistants at UW and physics majors in introductory and advanced physics courses at the University of Zagreb, Zagreb, Croatia. About half of the latter group were preservice high school physics teachers. Paper I describes how several conceptual and reasoning difficulties were identified among university students as they tried to relate a discrete line spectrum to the energy levels of atoms in a light source. This second article (Paper II) illustrates how findings from this research informed the development of a tutorial that led to improvement in student understanding of atomic emission spectra.

  3. Tetraammineplatinum(II) aquapentachloroiridate(III) dihydrate, [Pt(NH3)4][IrCl5(H2O)

    International Nuclear Information System (INIS)

    Garnier, E.; Bele, M.


    The crystal is built up from planar Pt(NH 3 ) 4 2+ cations, octahedral IrCl 5 (H 2 O) 2- anions and two H 2 O molecules. The coordination of these ions is 6/6, thus leading to a NaCl crystal structure. Electrostatic interactions and N..Cl, N..O and N..N short contacts (possible hydrogen bonds) take part in the packing of the structure and form a three-dimensional network. (orig.)

  4. 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: [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)


    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.

  5. Ab initio and DFT study of hydrogen bond interactions between ascorbic acid and dimethylsulfoxide based on FT-IR and FT-Raman spectra (United States)

    Niazazari, Naser; Zatikyan, Ashkhen L.; Markarian, Shiraz A.


    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.

  6. Observation of forbidden (E2) lines in the ultraviolet spectra of Ca II, Sr II, and Ba II by inductively coupled plasma emission spectroscopy

    International Nuclear Information System (INIS)

    Doidge, Peter S.


    Forbidden (electric quadrupole, E2) transitions of the type ns 2 S 1/2 –nd 2 D 3/2 and ns 2 S 1/2 –nd 2 D 5/2 in the ultraviolet spectra of singly ionized Ca, Sr, and Ba (with n = 4, 5 or 6 for Ca, Sr, and Ba, respectively) have been observed in the emission spectrum of an inductively coupled argon plasma. Wavelengths and wavenumbers of the six lines are reported and the values are in good agreement with those expected from literature data for the energy levels involved. - Highlights: • Wavelengths measured using commercially available ICP emission spectrometer • First wavelength and wavenumber measurements of some E2 lines of Ba +, Ca +, Sr + • Evidence for small plasma shifts in the wavenumbers of Ba + and Sr +

  7. 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 (United States)

    Mariappan, G.; Sundaraganesan, N.


    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.

  8. 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 (United States)

    Michalski, J.; Bryndal, I.; Lorenc, J.; Hermanowicz, K.; Janczak, J.; Hanuza, J.


    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.

  9. Portable microcomputer for the analysis of plutonium gamma-ray spectra. Volume II. Software description and listings

    International Nuclear Information System (INIS)

    Ruhter, W.D.


    A portable microcomputer has been developed and programmed for the International Atomic Energy Agency (IAEA) to perform in-field analysis of plutonium gamma-ray spectra. The unit includes a 16-bit LSI-11/2 microprocessor, 32-K words of memory, a 20-character display for user prompting, a numeric keyboard for user responses, and a 20-character thermal printer for hard-copy output of results. The unit weights 11 kg and has dimensions of 33.5 x 30.5 x 23.0 cm. This compactness allows the unit to be stored under an airline seat. Only the positions of the 148-keV 241 Pu and 208-keV 237 U peaks are required for spectral analysis that gives plutonium isotopic ratios and weight percent abundances. Volume I of this report provides a detailed description of the data analysis methodology, operation instructions, hardware, and maintenance and troubleshooting. Volume II describes the software and provides software listings

  10. Synthesis, spectral characterization thermal stability, antimicrobial studies and biodegradation of starch–thiourea based biodegradable polymeric ligand and its coordination complexes with [Mn(II), Co(II), Ni(II), Cu(II), and Zn(II)] metals


    Nahid Nishat; Ashraf Malik


    A biodegradable polymer was synthesized by the modification reaction of polymeric starch with thiourea which is further modified by transition metals, Mn(II), Co(II), Ni(II), Cu(II) and Zn(II). All the polymeric compounds were characterized by (FT-IR) spectroscopy, 1H NMR spectroscopy, 13C NMR spectroscopy, UV–visible spectra, magnetic moment measurements, thermogravimetric analysis (TGA) and antibacterial activities. Polymer complexes of Mn(II), Co(II) and Ni(II) show octahedral geometry, wh...

  11. Lead (II) biosorption equilibrium and characterization through FT-IR and SEM-EDAX crosslinked pectin from orange peels

    International Nuclear Information System (INIS)

    Garcia Villegas, Victor R.; Ale Borja, Neptali; Guzman Lezama, Enrique G.; Maldonado Garcia, Holger J.; Yipmantin Ojeda, Andrea G.


    Pectic material extracted from orange peels was previously cross-linked to diminish hydration and swelling capacity when pectin is found in aqueous solution medium. Degree of metoxilation (DM), galacturonic acid anhydrous (% AGA) and pKa determination allowed characterizing biosorbent. Maximum sorption capacity was obtained at pH between 4.5 and 5.5. For data processing and statistical treatment informatics Orign 6.0 version program was used. Data from biosorption equilibrium had a better fit on Langmuir sorption equation model, obtaining q max = 186 mg/g as a maximum adsorption capacity. Fourier transform infrared spectroscopy analysis (FT-IR) allowed recognizing characteristic functional groups presents as well as biomass modifications. Biosorbent surface morphologic was studied by scanning electron microscope (SEM) and elemental composition biomass before biosorption process was obtained through Energy-dispersive X-ray spectroscopy (EDAX). (author)

  12. Synthesis and characterization of near-IR absorbing metal-free and zinc(II phthalocyanines modified with aromatic azo groups

    Directory of Open Access Journals (Sweden)

    Mukaddes Özçeşmeci


    Full Text Available Metal-free and zinc(II phthalocyanine complexes bearing peripheral (E-4-((2-hydroxynaphthalen-1-yldiazenyl units have been synthesized. Novel phthalonitrile derivative required for the preparation of phthalocyanine complexes was prepared by coupling 4-aminophthalonitrile and 2-naphthol. The structures of these new compounds were characterized by using elemental analyses, proton nuclear magnetic resonance, fourier transform infrared spectroscopy, ultraviolet–visible spectroscopy, fluorescence spectroscopy and mass spectrometry. In the UV-Vis spectra a broad absorption band appears for phthalocyanine complexes at around 450–500 nm resulting from azo-group introduced onto the phthalocyanine ring. The photophysical properties of metal-free and zinc(II phthalocyanines were studied in tetrahydrofuran.

  13. FT-IR Spectroscopic study on the 4-(3-Cyclohexen-1-yl)pyridine metal (II) tetracyanonickelate complex

    International Nuclear Information System (INIS)

    Parlak, C.


    New Hofmann type complex in the form of M(4-Chpy) 2 Ni(CN) 4 (where 4-Chpy=4-(3- Cyclohexen-1-yl)pyridine and M = Ni) was prepared in powder form and its infrared spectra is reported in the range of 4000-400 cm - 1. The spectral findings suggest that this compound is similar in structure to the Hofmann type complexes and its structure consists of polymeric layers | M-Ni(CN) 4 |∞ with the 4-(3-Cyclohexen-1-yl)pyridine molecule bound to the metal atom (M)

  14. Quantitative gas analysis with FT-IR

    DEFF Research Database (Denmark)

    Bak, J.; Larsen, A.


    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...

  15. Isolated Gramicidin Peptides Probed by IR Spectroscopy

    NARCIS (Netherlands)

    Rijs, A. M.; Kabelac, M.; Abo-Riziq, A.; Hobza, P.; de Vries, M. S.


    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

  16. Effect of HCl Concentration on the Oxidation of LIX 63 and the Subsequent Separation of Pd(II), Pt(IV), Ir(IV) and Rh(III) by Solvent Extraction

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Thi Hong; Lee, Man Seung [Mokpo National University, Jeollanamdo (Korea, Republic of)


    During the selective extraction of Pd(II) by LIX 63 from 6 M HCl solutions containing platinum group metals, an oxidation-reduction reaction occurs between the LIX 63 and Ir(IV). Since the reduced Ir(III) cannot be extracted by solvating and amine extractants, the oxidation-reduction reaction has a significant effect on the separation of Pt(IV), Ir(IV) and Rh(III). Therefore, the effect of HCl concentration on the reduction of Ir(IV) during the extraction with LIX 63 was investigated at 3 and 6 M HCl solutions. The extraction behavior of Iridium by Aliquat 336 from the Pd(II) free raffinate showed that the percentage of iridium extraction rapidly decreased when HCl concentration was increased from 3 to 6 M, indicating that more Ir(IV) was reduced to Ir(III). Extraction schemes for the separation of Pt(IV), iridium and Rh(III) by Aliquat 336 from 3 and 6 M HCl solutions were investigated.


    International Nuclear Information System (INIS)

    Worseck, Gabor; Xavier Prochaska, J.; McQuinn, Matthew; Dall'Aglio, Aldo; Wisotzki, Lutz; Fechner, Cora; Richter, Philipp; Hennawi, Joseph F.; Reimers, Dieter


    We report on the detection of strongly varying intergalactic He II absorption in HST/COS spectra of two z em ≅ 3 quasars. From our homogeneous analysis of the He II absorption in these and three archival sightlines, we find a marked increase in the mean He II effective optical depth from eff,He i i >≅1 at z ≅ 2.3 to eff,He i i >∼>5 at z ≅ 3.2, but with a large scatter of 2∼ eff,He i i ∼ 2.7, probably indicating He II reionization was incomplete at z reion ∼> 2.7. Likewise, recent three-dimensional numerical simulations of He II reionization qualitatively agree with the observed trend only if He II reionization completes at z reion ≅ 2.7 or even below, as suggested by a large τ eff,He i i ∼>3 in two of our five sightlines at z < 2.8. By doubling the sample size at 2.7 ∼< z ∼< 3, our newly discovered He II sightlines for the first time probe the diversity of the second epoch of reionization when helium became fully ionized.

  18. Mid-Infrared Spectral Properties of IR QSOs

    International Nuclear Information System (INIS)

    Xia, X. Y.; Cao, C.; Mao, S.; Deng, Z. G.


    We analyse mid-infrared (MIR) spectroscopic properties for 19 ultra-luminous infrared quasars (IR QSOs) in the local universe based on the spectra from the Infrared Spectrograph on board the Spitzer Space Telescope. The MIR properties of IR QSOs are compared with those of optically-selected Palomar-Green QSOs (PG QSOs) and ultra-luminous infrared galaxies (ULIRGs). The average MIR spectral features from ∼5 to 30 μm, including the spectral slopes, 6.2 μm PAH emission strengths and [NeII] 12.81 μm luminosities of IR QSOs, differ from those of PG QSOs. In contrast, IR QSOs and ULIRGs have comparable PAH and [NeII] luminosities. These results are consistent with IR QSOs being at a transitional stage from ULIRGs to classical QSOs. We also find the correlation between the EW (PAH 6.2 μm) and outflow velocities suggests that star formation activities are suppressed by feedback from AGNs and/or supernovae.

  19. Identification of new fluorescence processes in the UV spectra of cool stars from new energy levels of Fe II and Cr II (United States)

    Johansson, Sveneric; Carpenter, Kenneth G.


    Two fluorescence processes operating in atmospheres of cool stars, symbiotic stars, and the Sun are presented. Two emission lines, at 1347.03 and 1360.17 A, are identified as fluorescence lines of Cr II and Fe II. The lines are due to transitions from highly excited levels, which are populated radiatively by the hydrogen Lyman alpha line due to accidental wavelength coincidences. Three energy levels, one in Cr II and two in Fe II, are reported.

  20. Non-equilibrium ionization by a periodic electron beam. II. Synthetic Si IV and O IV transition region spectra (United States)

    Dzifčáková, Elena; Dudík, Jaroslav


    Context. Transition region (TR) spectra typically show the Si IV 1402.8 Å line to be enhanced by a factor of 5 or more compared to the neighboring O IV 1401.2 Å, contrary to predictions of ionization equilibrium models and the Maxwellian distribution of particle energies. Non-equilibrium effects in TR spectra are therefore expected. Aims: To investigate the combination of non-equilibrium ionization and high-energy particles, we apply the model of the periodic electron beam, represented by a κ-distribution that recurs at periods of several seconds, to plasma at chromospheric temperatures of 104 K. This simple model can approximate a burst of energy release involving accelerated particles. Methods: Instantaneous time-dependent charge states of silicon and oxygen were calculated and used to synthesize the instantaneous and period-averaged spectra of Si IV and O IV. Results: The electron beam drives the plasma out of equilibrium. At electron densities of Ne = 1010 cm-3, the plasma is out of ionization equilibrium at all times in all cases we considered, while for a higher density of Ne = 1011 cm-3, ionization equilibrium can be reached toward the end of each period, depending on the conditions. In turn, the character of the period-averaged synthetic spectra also depends on the properties of the beam. While the case of κ = 2 results in spectra with strong or even dominant O IV, higher values of κ can approximate a range of observed TR spectra. Spectra similar to typically observed spectra, with the Si IV 1402.8 Å line about a factor 5 higher than O IV 1401.2 Å, are obtained for κ = 3. An even higher value of κ = 5 results in spectra that are exclusively dominated by Si IV, with negligible O IV emission. This is a possible interpretation of the TR spectra of UV (Ellerman) bursts, although an interpretation that requires a density that is 1-3 orders of magnitude lower than for equilibrium estimates. Movies associated to Fig. A.1 are available at http://

  1. DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA. (United States)

    Cerón-Carrasco, José Pedro; Ruiz, José; Vicente, Consuelo; de Haro, Concepción; Bautista, Delia; Zúñiga, José; Requena, Alberto


    In this work, we use DFT-based methods to simulate the chemical structures, optical properties, and interaction with DNA of a recently synthesized chelated C^N 9-aminoacridine arene Ru(II) anticancer agent and two new closely related Rh(III) and Ir(III) complexes using DFT-based methods. Four chemical models and a number of theoretical approaches, which representatively include the PBE0, B97D, ωB97X, ωB97X-D, M06, and M06-L density functionals and the LANL2DZ, def2-SVP, and def2-TZVP basis sets, are tested. The best overall accuracy/cost performance for the optimization process is reached at the ωB97X-D/def2-SVP and M06/def2-SVP levels of theory. Inclusion of explicit solvent molecules (CHCl 3 ) further refines the geometry, while taking into account the crystal network gives no significant improvements of the computed bond distances and angles. The analysis of the excited states reveals that the M06 level matches better the experimental absorption spectra, compared to ωB97X-D. The use of the M06/def2-SVP approach is therefore a well-balanced method to study theoretically the bioactivity of this type of antitumoral complexes, so we couple this TD-DFT approach to molecular dynamics simulations in order to assess their reactivity with DNA. The reported results demonstrate that these drugs could be used to inject electrons into DNA, which might broaden their applications in photoactivated chemotherapy and as new materials for DNA-based electrochemical nanodevices.

  2. 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 (United States)

    Castillo, María V.; Rudyk, Roxana A.; Davies, Lilian; Brandán, Silvia Antonia


    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.

  3. Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene II. 3,3-Dimethyl-1,2-bis(trimethylsilyl)cyclopropene (United States)

    Panchenko, Yu. N.; De Maré, G. R.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.


    The IR and Raman spectra of 3,3-dimethyl-1,2-bis(trimethylsilyl)cyclopropene (I) (synthesised using standard procedures) were measured in the liquid phase. Total geometry optimisation was performed at the HF/6-31G* level. The HF/6-31G*//HF/6-31G* quantum mechanical force field (QMFF) was calculated and used to determine the theoretical fundamental vibrational frequencies, their predicted IR intensities, Raman activities, and Raman depolarisation ratios. Using Pulay's scaling method and the theoretical molecular geometry, the QMFF of I was scaled by a set of scaling factors used previously for 3,3-dimethyl-1,2-bis(tert-butyl)cyclopropene (17 scale factors for a 105-dimensional problem). The scaled QMFF obtained was used to solve the vibrational problem. The quantum mechanical values of the Raman activities were converted to differential Raman cross sections. The figures for the experimental and theoretical Raman and IR spectra are presented. Assignments of the experimental vibrational spectra of I are given. They take into account the calculated potential energy distribution and the correlation between the estimations of the experimental IR and Raman intensities and Raman depolarisation ratios and the corresponding theoretical values (including Raman cross sections) calculated using the unscaled QMFF.

  4. Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer (United States)

    Tiwari, Vivek; Jonas, David M.


    Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a

  5. Line-Shape Code Comparison through Modeling and Fitting of Experimental Spectra of the C ii 723-nm Line Emitted by the Ablation Cloud of a Carbon Pellet

    Directory of Open Access Journals (Sweden)

    Mohammed Koubiti


    Full Text Available Various codes of line-shape modeling are compared to each other through the profile of the C ii 723-nm line for typical plasma conditions encountered in the ablation clouds of carbon pellets, injected in magnetic fusion devices. Calculations were performed for a single electron density of 1017 cm−3 and two plasma temperatures (T = 2 and 4 eV. Ion and electron temperatures were assumed to be equal (Te = Ti = T. The magnetic field, B, was set equal to either to zero or 4 T. Comparisons between the line-shape modeling codes and two experimental spectra of the C ii 723-nm line, measured perpendicularly to the B-field in the Large Helical Device (LHD using linear polarizers, are also discussed.

  6. A Phase I/II Trial of DCVac/IR Dendritic Cell Immunotherapy Combined with Irradiation in Cases of Refractory Colorectal Cancer with Multiple Liver Metastases

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Young-Min; Lee, Hyung-Sik; Kwon, Hyuk-Chan; Han, Sang-Young; Choi, Jong-Cheol [Donga Univ. School of Medicine, Busan (Korea, Republic of); Chung, Ju-Seop; Kim, Chang-Won; Kim, Dong-Won; Kang, Chi-Duk [Busan National University College of Medicine, Busan (Korea, Republic of)


    injections. Moreover, of the 14 patients that applied for the tolerance test, only 11 patients completed it because 3 patients withdrew their testing agreement. A grade 3 or more side effect, which was possibly related to the DC injection, did not occur in additional patients. The 12x10{sup 6} DC injection was identified as the maximum tolerable dose, and was then injected in an additional 8 patients. Patients tolerated the injection fairly well, with no fatal side effects. In order to assess the feasibility of DC immunotherapy, the response was evaluated in other hepatic lesions outside of the targeted hepatic lesion. The response evaluation was performed in 15 of the 17 patients who received at least 4 injections. Stable and progressive disease was found in 4 and 11 patients, respectively. The DC-based immunotherapy and radiotherapy is theoretically synergistic for the local control and systemic control. The DCVac/IR immunotherapy combined with irradiation was tolerable and safe in the evaluated cases of refractory colorectal cancer with multiple liver metastases. Future work should include well designed a phase II clinical trials.

  7. A Phase I/II Trial of DCVac/IR Dendritic Cell Immunotherapy Combined with Irradiation in Cases of Refractory Colorectal Cancer with Multiple Liver Metastases

    International Nuclear Information System (INIS)

    Choi, Young-Min; Lee, Hyung-Sik; Kwon, Hyuk-Chan; Han, Sang-Young; Choi, Jong-Cheol; Chung, Ju-Seop; Kim, Chang-Won; Kim, Dong-Won; Kang, Chi-Duk


    , of the 14 patients that applied for the tolerance test, only 11 patients completed it because 3 patients withdrew their testing agreement. A grade 3 or more side effect, which was possibly related to the DC injection, did not occur in additional patients. The 12x10 6 DC injection was identified as the maximum tolerable dose, and was then injected in an additional 8 patients. Patients tolerated the injection fairly well, with no fatal side effects. In order to assess the feasibility of DC immunotherapy, the response was evaluated in other hepatic lesions outside of the targeted hepatic lesion. The response evaluation was performed in 15 of the 17 patients who received at least 4 injections. Stable and progressive disease was found in 4 and 11 patients, respectively. The DC-based immunotherapy and radiotherapy is theoretically synergistic for the local control and systemic control. The DCVac/IR immunotherapy combined with irradiation was tolerable and safe in the evaluated cases of refractory colorectal cancer with multiple liver metastases. Future work should include well designed a phase II clinical trials

  8. Synthesis and vibrational spectra of cooper(II) and erbium(III) complexes with 2-diazo[2'-(oxymethyldiphenylphosphinyl)phenyl]-4-tert-butylphenol (HL) - [CuL2]·2H2O and Er(NO3)3·2HL·2H2O. Crystal structure of [CuL2]·2H2O

    International Nuclear Information System (INIS)

    Tsivadze, A.Yu.; Minacheva, L.Kh.; Ivanova, I.S.; Pyatova, E.N.; Sergienko, V.S.; Baulin, V.E.


    Paper describes synthesis of CuL 2 ·2H 2 O (I) complex cupric salt and of Er(NO 3 ) 3 ·2HL·2H 2 O (II) erbium nitrate complex (HL=2-diazo-[2'(oxymethyl-diphenyl-phosphinyl)phenyl]-4-tert-butylphenol). One interprets the fundamental frequencies within the IR-spectra of (I) and (II) compounds. One has performed X-ray diffraction analysis of I compound. The crystals are monoclinic ones, a=15.157(3), b=17.080(2), c=22.451(9) A, β=106.09(3) Deg, V=5584(3) A 3 , Z=4, C2/c, R=0.0546 as to 1152 reflections with I>2σ(I). The copper atom coordination polyhedron (C 2 symmetry) may be described as a symmetrically-prolonged square bipyramid (4+2). Cu polyhedron central square is formed by substituted phenol oxygen atom and by one of diazo-group nitrogen atoms of either of two deprotonated ligands, namely: L - (Cu-N 1.969(6), Cu-O 1.899(5) A). The angles between lying opposite O and N atoms constitute 157.6 Deg, while the rest equatorial angles range within 90.6 Deg-95.9 Deg. The axial positions are occupied by O(2) and O(2A) anisole atoms (Cu-O 2.737(6) A, O(2)Cu(1)O(2A) angle constitutes 132.3 Deg). Within crystal I the complex molecules and the crystallization molecules of water are combined by by the hydrogen bond system. According to the IR-spectra data, within complex II in contrast to compound I erbium atom coordination by HL ligand involves oxygen phosphoryl atom [ru

  9. Vibrational spectra, powder X-ray diffractions and physical properties of cyanide complexes with 1-ethylimidazole (United States)

    Kürkçüoğlu, Güneş Süheyla; Kiraz, Fulya Çetinkaya; Sayın, Elvan


    The heteronuclear tetracyanonickelate(II) complexes of the type [M(etim)Ni(CN)4]n (hereafter, abbreviated as M-Ni-etim, M = Mn(II), Fe(II) or Co(II); etim = 1-ethylimidazole, C5H8N2) were prepared in powder form and characterized by FT-IR and Raman spectroscopy, powder X-ray diffraction (PXRD), thermal (TG; DTG and DTA), and elemental analysis techniques. The structures of these complexes were elucidated using vibrational spectra and powder X-ray diffraction patterns with the peak assignment to provide a better understanding of the structures. It is shown that the spectra are consistent with a proposed crystal structure for these compounds derived from powder X-ray diffraction measurements. Vibrational spectra of the complexes were presented and discussed with respect to the internal modes of both the etim and the cyanide ligands. The C, H and N analyses were carried out for all the complexes. Thermal behaviors of these complexes were followed using TG, DTG and DTA curves in the temperature range 30-700 °C in the static air atmosphere. The FT-IR, Raman spectra, thermal and powder X-ray analyses revealed no significant differences between the single crystal and powder forms. Additionally, electrical and magnetic properties of the complexes were investigated. The FT-IR and Raman spectroscopy, PXRD, thermal and elemental analyses results propose that these complexes are similar in structure to the Hofmann-type complexes.

  10. New Methods of Simulation of Mn(II) EPR Spectra: Single Crystals, Polycrystalline and Amorphous (Biological) Materials (United States)

    Misra, Sushil K.

    Biological systems exhibit properties of amorphous materials. The Mn(II) ion in amorphous materials is characterized by distributions of spin-Hamiltonian parameters around mean values. It has a certain advantage over other ions, being one of the most abundant elements on the earth. The extent to which living organisms utilize manganese varies from one organism to the other. There is a fairly high concentration of the Mn(II) ion in green plants, which use it in the O2 evolution reaction of photosynthesis (Sauer, 1980). Structure-reactivity relationships in Mn(II)-O2 complexes are given in a review article by Coleman and Taylor (1980). Manganese is a trace requirement in animal nutrition; highly elevated levels of manganese in the diet can be toxic, probably because of an interference with iron homeostasis (Underwood, 1971). On the other hand, animals raised with a dietary deficiency of manganese exhibit severe abnormalities in connective tissue; these problems have been attributed to the obligatory role of Mn(II) in mucopolysaccharide metabolism (Leach, 1971). Mn(II) has been detected unequivocally in living organisms.

  11. The fluorescence and resonance Rayleigh scattering spectra study on the interactions of palladium (II)-Nootropic chelate with Congo red and their analytical applications (United States)

    Chen, Fang; Peng, Jingdong; Liu, Shaopu; Peng, Huanjun; Pan, Ziyu; Bu, Lingli; Xiao, Huan; Zhang, Ruiwen


    A highly sensitive detection approach of resonance Rayleigh scattering spectra (RRS) is firstly applied to analyzing nootropic drugs including piracetam (PIR) and oxiracetam (OXI). In HCl-NaAc buffer solution (pH = 3.0), the OXI chelated with palladium (II) to form the chelate cation [Pd2·OXI]2 +, and then reacted with Congo red (CGR) by virtue of electrostatic attraction and hydrophobic force to form binary complex [Pd2·OXI]. CGR2, which could result in the great enhancement of RRS. The resonance Rayleigh scattering signal was recorded at λex = λem = 375 nm. This mixture complex not only has higher RRS, but also makes contribution to significant increase of fluorescence, and the same phenomena also were discovered in PIR. The enhanced RRS intensity is in proportion to the PIR and OXI concentration in the range of 0.03-3.0 μg mL- 1, and the detection limit (DL) of RRS method for PIR and OXI is 2.3 ng mL- 1 and 9.7 ng mL- 1. In addition, the DL of fluorescence method for PIR and OXI is 8.4 μg mL- 1 and 19.5 μg mL- 1. Obviously, the RRS is the highly sensitive method, and the recoveries of the two kinds of nootropic drugs were range from 100.4% to 101.8.0% with RSD (n = 5) from 1.1% to 3.1% by RRS method. This paper not only investigated the optimum conditions for detecting nootropics with using RRS method, but also focused on the reasons for enhancing RRS intensity and the reaction mechanism, which in order to firm and contract the resultant. Finally, The RRS method has been applied to detect nootropic drugs in human urine samples with satisfactory results. Fig. S2. The effect of ionic strength: Pd (II)-CGR system (curve a); Pd (II)-OXI-CGR system (curve b); Pd (II)-PIR- CGR system (curve c). Pd (II): 2.0 × 10- 4 mol L- 1; CGR: 1.0 × 10- 5 mol L- 1; OXI: 1.5 μg mL- 1; PIR: 2 μg mL- 1; NaCl: 1 mol L- 1. Fig. S3. The effect of time: Pd (II)-OXI-CGR system (curve a); Pd (II)-PIR-CGR system (curve b). Pd (II): 2.0 × 10- 4 mol L- 1; CGR: 1.0 × 10- 5 mol L- 1

  12. 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.


    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

  13. Ruthenium(II) chloro-bis(bipyridyl) complexes with substituted pyridine ligands: interpretation of their electronic absorption spectra

    International Nuclear Information System (INIS)

    Sizova, O.V.; Ershov, A.Yu.; Ivanova, N.V.; Shashko, A.D.; Kutejkina-Teplyakova, A.V.


    A number of complexes cis-[Ru(Bipy) 2 (L)(Cl)](BF 4 ), where Bipy-2,2'-bipyridine, L-pyridine, 4-aminopyridine, 4-picoline, nicotinamide, isonicotinamide, 3- and 4-cyanopyridine, 4,4'-bipyridine, trans-1,2-bis(4-pyridyl)ethylene, 4,4'-azopyridine, pyrazine, imidazole and NH 3 , were prepared. Using the CINDO-CI semiempirical method the energies and intensities of transition in electronic absorption spectra (EAS) of the complexes were calculated. It is shown that major differences in EAS of the compounds stem from position of transitions with charge transfer d π (Ru)→π*(L) [ru

  14. Synthesis and characterization of polychelates of Cu(II), Ni(II), Co(II), Mn(II), Zn(II), oxovanadium(IV) and dioxouranium(VI) with 2,4-dihydroxybenzaldehyde-urea-formaldehyde polymer

    International Nuclear Information System (INIS)

    Patel, G.C.; Pancholi, H.B.; Patel, M.M.


    Polychelates of Cu(II), Ni(II), Co(II), Mn(II), Zn(II), oxovandium(IV) and dioxouranium(VI) with 2,4-dihydroxybenzaldehyde (2,4-DB)-urea(U)-formaldehyde(F) polymer (2,4-DBUF) have been prepared. Elemental analyses of the polychelates indicate a metal:ligand ratio of 1:2. The structures of the polychelates have been assigned on the basis of their elemental analyses, IR, reflectance spectra, magnetic moment, thermal data and their electrical conductivity behaviour. (author). 1 tab., 18 refs

  15. Anisotropy in Bone Demineralization Revealed by Polarized Far-IR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Roman Schuetz


    Full Text Available Bone material is composed of an organic matrix of collagen fibers and apatite nanoparticles. Previously, vibrational spectroscopy techniques such as infrared (IR and Raman spectroscopy have proved to be particularly useful for characterizing the two constituent organic and inorganic phases of bone. In this work, we tested the potential use of high intensity synchrotron-based far-IR radiation (50–500 cm−1 to gain new insights into structure and chemical composition of bovine fibrolamellar bone. The results from our study can be summarized in the following four points: (I compared to far-IR spectra obtained from synthetic hydroxyapatite powder, those from fibrolamellar bone showed similar peak positions, but very different peak widths; (II during stepwise demineralization of the bone samples, there was no significant change neither to far-IR peak width nor position, demonstrating that mineral dissolution occurred in a uniform manner; (III application of external loading on fully demineralized bone had no significant effect on the obtained spectra, while dehydration of samples resulted in clear differences. (IV using linear dichroism, we showed that the anisotropic structure of fibrolamellar bone is also reflected in anisotropic far-IR absorbance properties of both the organic and inorganic phases. Far-IR spectroscopy thus provides a novel way to functionally characterize bone structure and chemistry, and with further technological improvements, has the potential to become a useful clinical diagnostic tool to better assess quality of collagen-based tissues.

  16. VizieR Online Data Catalog: SNe II light curves & spectra from the CfA (Hicken+, 2017) (United States)

    Hicken, M.; Friedman, A. S.; Blondin, S.; Challis, P.; Berlind, P.; Calkins, M.; Esquerdo, G.; Matheson, T.; Modjaz, M.; Rest, A.; Kirshner, R. P.


    Since all of the optical photometry reported here was produced as part of the CfA3 and CfA4 processing campaigns, see Hicken+ (2009, J/ApJ/700/331) and Hicken+ (2012, J/ApJS/200/12) for greater details on the instruments, observations, photometry pipeline, calibration, and host-galaxy subtraction used to create the CfA SN II light curves. (8 data files).

  17. FT-IR Microspectroscopy of Rat Ear Cartilage.

    Directory of Open Access Journals (Sweden)

    Benedicto de Campos Vidal

    Full Text Available Rat ear cartilage was studied using Fourier transform-infrared (FT-IR microspectroscopy to expand the current knowledge which has been established for relatively more complex cartilage types. Comparison of the FT-IR spectra of the ear cartilage extracellular matrix (ECM with published data on articular cartilage, collagen II and 4-chondroitin-sulfate standards, as well as of collagen type I-containing dermal collagen bundles (CBs with collagen type II, was performed. Ear cartilage ECM glycosaminoglycans (GAGs were revealed histochemically and as a reduction in ECM FT-IR spectral band heights (1140-820 cm-1 after testicular hyaluronidase digestion. Although ear cartilage is less complex than articular cartilage, it contains ECM components with a macromolecular orientation as revealed using polarization microscopy. Collagen type II and GAGs, which play a structural role in the stereo-arrangement of the ear cartilage, contribute to its FT-IR spectrum. Similar to articular cartilage, ear cartilage showed that proteoglycans add a contribution to the collagen amide I spectral region, a finding that does not recommend this region for collagen type II quantification purposes. In contrast to articular cartilage, the symmetric stretching vibration of -SO3- groups at 1064 cm-1 appeared under-represented in the FT-IR spectral profile of ear cartilage. Because the band corresponding to the asymmetric stretching vibration of -SO3- groups (1236-1225 cm-1 overlapped with that of amide III bands, it is not recommended for evaluation of the -SO3- contribution to the FT-IR spectrum of the ear cartilage ECM. Instead, a peak (or shoulder at 1027-1016 cm-1 could be better considered for this intent. Amide I/amide II ratios as calculated here and data from the literature suggest that protein complexes of the ear cartilage ECM are arranged with a lower helical conformation compared to pure collagen II. The present results could motivate further studies on this tissue

  18. Atlas of fine structures of dynamic spectra of solar type IV-dm and some type II radio bursts

    International Nuclear Information System (INIS)

    Slottje, C.


    The author presents an atlas of spectral fine structures of solar radio bursts of types IV and II around 1 m wavelength, as obtained with a multichannel spectrograph at Dwingeloo. The structures form largely a collection of observations of these events during late 1968 through 1974, thus covering almost entirely the declining branch of solar cycle 20. The spectrograph has an extra enhanced contrast output with properties quite different from those of the commonly used swept frequency spectrographs. The corresponding instrumental characteristics and effects are discussed. A classification of fine structures and an analysis of their statistical properties and of those of the pertinent radio events are also given. (Auth.)

  19. Excitation power dependence of photoluminescence spectra of GaSb type-II quantum dots in GaAs grown by droplet epitaxy

    Energy Technology Data Exchange (ETDEWEB)

    Kawazu, T., E-mail:; Noda, T.; Sakuma, Y. [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Sakaki, H. [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Toyota Technological Institute, 2-12-1 Hisakata, Tempaku-ku, Nagoya 468-8511 (Japan)


    We investigated the excitation power P dependence of photoluminescence (PL) spectra of GaSb type-II quantum dots (QDs) in GaAs grown by droplet epitaxy. We prepared two QD samples annealed at slightly different temperatures (380 {sup o}C and 400 {sup o}C) and carried out PL measurements. The 20 {sup o}C increase of the annealing temperature leads to (1) about 140 and 60 times stronger wetting layer (WL) luminescence at low and high P, (2) about 45% large energy shift of QD luminescence with P, and (3) the different P dependence of the PL intensity ratio between the QD and the WL. These differences of the PL characteristics are explained by the effects of the WL.

  20. Wind Profiles and Wave Spectra for Potential Wind Farms in South China Sea. Part II: Wave Spectrum Model

    Directory of Open Access Journals (Sweden)

    Yichao Liu


    Full Text Available Along with the commercialization of offshore wind energy in China, the South China Sea has been identified as ideal for constructing offshore wind farms, especially for farms consisting of floating wind turbines over deep waters. Since the wind profiles and wave spectra are somewhat primitive for the design of an offshore wind turbine, engineering models describing the wind and wave characteristics in the South China Sea area are necessary for the offshore wind energy exploitation given the meteorological, hydrological, and geographical differences between the South China Sea and the North/Norwegian Sea, where the commonly used wind profile and wave spectrum models were designated. In the present study; a series of numerical simulations were conducted to reveal the wave characteristics in the South China Sea under both typhoon and non-typhoon conditions. By analyzing the simulation results; the applicability of the Joint North Sea Wave Project (JONSWAP spectrum model; in terms of characterizing the wind-induced wave fields in the South China Sea; was discussed. In detail; the key parameters of the JONSWAP spectrum model; such as the Phillips constant; spectral width parameter; peak-enhancement factor, and high frequency tail decay; were investigated in the context of finding suitable values.

  1. Complexes cobalt(II, zinc(II and copper(II with some newly synthesized benzimidazole derivatives and their antibacterial activity

    Directory of Open Access Journals (Sweden)



    Full Text Available The preparation and properties of some complexes of cobalt(II, zinc(II and copper(II with several newly synthesized benzimidazole derivatives (L are reported. The complexes, of the general formula [MCl2L2] (M=Co(II, Zn(II and [CuCl2L(H2O], have a tetrahedral structure. The complexes were characterized by elemental analysis, molar conductivity, magnetic susceptibility measurements, IR and absorption electronic spectra. The antibacterial activitiy of the benzimidazoles and their complexes was evaluated against Erwinia carotovora subsp. carotovora and Erwinia amylovora. The complexes were found to be more toxic than the ligands.

  2. Molybdenum(V, germanium(IV, aluminum(III and nickel(II adducts with ethyleneurea, ethylenethiourea and propyleneurea: some empirical correlations involving TG and IR data

    Directory of Open Access Journals (Sweden)



    Full Text Available The adducts MoCl5·2eu, MoCl5·2pu, GeCl4·2etu, AlCl3·2pu, AlCl3·3pu, NiCl2·2etu and NiCl2·4etu (eu = ethyleneurea, etu = ethylenethiourea and pu =propyleneurea were synthesized and characterized by elemental analysis (C, H, N, infrared spectroscopy (IR and thermogravimetry (TG. IR Results show that eu and pu coordinate through oxygen, whereas etu coordinates through nitrogen. For all investigated adducts, a single mass loss step associated with the release of ligand molecules is observed. Empirical correlations involving TG and IR data are established.

  3. Ultraviolet spectra of planetary nebulae

    International Nuclear Information System (INIS)

    Harrington, J.P.; Seaton, M.J.; Adams, S.; Lutz, J.H.


    A detailed study of NGC 7662 is based on UV results obtained from 15 IUE spectra and on observations of other workers at optical, IR and radio wavelengths. Improved techniques are used to extract IUE data for an extended source. Relative fluxes in the different apertures which have been used are obtained using the brightness contours of Coleman, Reay and Worswick. There is close agreement between the reddening deduced from the ratios He II (lambda 1640)/(lambda 4686) and (radio)/(Hβ) and the nebular continuum emission observed with the IUE large slots agrees closely with that predicted using absolute radio and Hβ fluxes. The fluxes in nebular emission lines observed with the small slots are smaller than expected from brightness distributions; it is concluded that, for an extended source, the small slots have aperture transmission factors of 0.85 for SWP and 0.46 for LWR. The central star is fainter than has been previously supposed (by more than two magnitudes). The blackbody He II Zanstra temperature of 113 000 K is consistent with the UV colour temperature. Previous work on colour temperatures of central stars is discussed critically. Two models are discussed. (author)

  4. IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy (United States)

    Bennett, Jacqueline; Forster, Tabetha


    As infrared spectroscopy (IR) is frequently used in undergraduate organic chemistry courses, an inductive introduction to IR spectroscopy that uses index cards printed with spectra, structures, and chemical names is described. Groups of students are given an alphabetized deck of these "IR cards" to sort into functional groups. The students then…


    International Nuclear Information System (INIS)

    Kirby, Evan N.; Cohen, Judith G.; Guhathakurta, Puragra; Rockosi, Constance M.; Simon, Joshua D.; Geha, Marla C.; Sneden, Christopher; Sohn, Sangmo Tony; Majewski, Steven R.; Siegel, Michael


    We present a catalog of Fe, Mg, Si, Ca, and Ti abundances for 2961 stars in eight dwarf satellite galaxies of the Milky Way (MW): Sculptor, Fornax, Leo I, Sextans, Leo II, Canes Venatici I, Ursa Minor, and Draco. For the purposes of validating our measurements, we also observed 445 red giants in MW globular clusters and 21 field red giants in the MW halo. The measurements are based on Keck/DEIMOS medium-resolution spectroscopy (MRS) combined with spectral synthesis. We estimate uncertainties in [Fe/H] by quantifying the dispersion of [Fe/H] measurements in a sample of stars in monometallic globular clusters (GCs). We estimate uncertainties in Mg, Si, Ca, and Ti abundances by comparing to high-resolution spectroscopic abundances of the same stars. For this purpose, a sample of 132 stars with published high-resolution spectroscopy in GCs, the MW halo field, and dwarf galaxies has been observed with MRS. The standard deviations of the differences in [Fe/H] and ([α/Fe]) (the average of [Mg/Fe], [Si/Fe], [Ca/Fe], and [Ti/Fe]) between the two samples is 0.15 and 0.16, respectively. This catalog represents the largest sample of multi-element abundances in dwarf galaxies to date. The next papers in this series draw conclusions on the chemical evolution, gas dynamics, and star formation histories from the catalog presented here. The wide range of dwarf galaxy luminosity reveals the dependence of dwarf galaxy chemical evolution on galaxy stellar mass.


    Energy Technology Data Exchange (ETDEWEB)

    Youngblood, Allison; France, Kevin; Loyd, R. O. Parke [Laboratory for Atmospheric and Space Physics, University of Colorado, 600 UCB, Boulder, CO 80309 (United States); Linsky, Jeffrey L. [JILA, University of Colorado and NIST, 440 UCB, Boulder, CO 80309 (United States); Redfield, Seth [Astronomy Department and Van Vleck Observatory, Wesleyan University, Middletown, CT 06459-0123 (United States); Schneider, P. Christian [European Space Research and Technology Centre (ESA/ESTEC), Keplerlaan 1, 2201 AZ Noordwijk (Netherlands); Wood, Brian E. [Naval Research Laboratory, Space Science Division, Washington, DC 20375 (United States); Brown, Alexander [Center for Astrophysics and Space Astronomy, University of Colorado, 389 UCB, Boulder, CO 80309 (United States); Froning, Cynthia [Dept. of Astronomy C1400, University of Texas, Austin, TX 78712 (United States); Miguel, Yamila [Laboratoire Lagrange, Universite de Nice-Sophia Antipolis, Observatoire de la Cote d’Azur, CNRS, Blvd de l’Observatoire, CS 34229, F-06304 Nice cedex 4 (France); Rugheimer, Sarah [Department of Earth and Environmental Sciences, Irvine Building, University of St. Andrews, St. Andrews KY16 9AL (United Kingdom); Walkowicz, Lucianne, E-mail: [The Adler Planetarium, 1300 S Lakeshore Dr, Chicago, IL 60605 (United States)


    The ultraviolet (UV) spectral energy distributions (SEDs) of low-mass (K- and M-type) stars play a critical role in the heating and chemistry of exoplanet atmospheres, but are not observationally well-constrained. Direct observations of the intrinsic flux of the Ly α line (the dominant source of UV photons from low-mass stars) are challenging, as interstellar H i absorbs the entire line core for even the closest stars. To address the existing gap in empirical constraints on the UV flux of K and M dwarfs, the MUSCLES Hubble Space Telescope Treasury Survey has obtained UV observations of 11 nearby M and K dwarfs hosting exoplanets. This paper presents the Ly α and extreme-UV spectral reconstructions for the MUSCLES targets. Most targets are optically inactive, but all exhibit significant UV activity. We use a Markov Chain Monte Carlo technique to correct the observed Ly α profiles for interstellar absorption, and we employ empirical relations to compute the extreme-UV SED from the intrinsic Ly α flux in ∼100 Å bins from 100–1170 Å. The reconstructed Ly α profiles have 300 km s{sup −1} broad cores, while >1% of the total intrinsic Ly α flux is measured in extended wings between 300 and 1200 km s{sup −1}. The Ly α surface flux positively correlates with the Mg ii surface flux and negatively correlates with the stellar rotation period. Stars with larger Ly α surface flux also tend to have larger surface flux in ions formed at higher temperatures, but these correlations remain statistically insignificant in our sample of 11 stars. We also present H i column density measurements for 10 new sightlines through the local interstellar medium.

  7. Jupiter's auroral-related stratospheric heating and chemistry II: Analysis of IRTF-TEXES spectra measured in December 2014 (United States)

    Sinclair, J. A.; Orton, G. S.; Greathouse, T. K.; Fletcher, L. N.; Moses, J. I.; Hue, V.; Irwin, P. G. J.


    We present a retrieval analysis of TEXES (Texas Echelon Cross Echelle Spectrograph (Lacy et al., 2002)) spectra of Jupiter's high latitudes obtained on NASA's Infrared Telescope Facility on December 10 and 11th 2014. The vertical temperature profile and vertical profiles of C2H2, C2H4 and C2H6 were retrieved at both high-northern and high-southern latitudes and results were compared in 'quiescent' regions and regions known to be affected by Jupiter's aurora in order to highlight how auroral processes modify the thermal structure and hydrocarbon chemistry of the stratosphere. In qualitative agreement with Sinclair et al. (2017a), we find temperatures in auroral regions to be elevated with respect to quiescent regions at two discrete pressures levels at approximately 1 mbar and 0.01 mbar. For example, in comparing retrieved temperatures at 70°N, 60°W (a representative quiescent region) and 70°N, 180°W (centred on the northern auroral oval), temperatures increase by 19.0 ± 4.2 K at 0.98 mbar, 20.8 ± 3.9 K at 0.01 mbar but only by 8.3 ± 4.9 K at the intermediate level of 0.1 mbar. We conclude that elevated temperatures at 0.01 mbar result from heating by joule resistance of the atmosphere and the energy imparted by electron and ion precipitation. However, temperatures at 1 mbar are considered to result either from heating by shortwave radiation of aurorally-produced haze particulates or precipitation of higher energy population of charged particles. Our former conclusion would be consistent with results of auroral-chemistry models, that predict the highest number densities of aurorally-produced haze particles at this pressure level (Wong et al., 2000, 2003). C2H2 and C2H4 exhibit enrichments but C2H6 remains constant within uncertainty when comparing retrieved concentrations in the northern auroral region with quiescent longitudes in the same latitude band. At 1 mbar, C2H2 increases from 278.4 ± 40.3 ppbv at 70°N, 60°W to 564.4 ± 72.0 ppbv at 70°N, 180

  8. Organometallic complexes of thiocarbanilides and substituted thiocarbanilides using manganese (II) chloride

    International Nuclear Information System (INIS)

    Babiker, Musa Elaballa Mohamed


    Organo-metallic complexes of substituted thiocarbanilide using manganese (II) chloride were prepared, these are: (VIII) 3:3'-Dichloro thiocarbanilide. Manganese (II) chloride. (IX) 3:3'-Dimethyl thiocarbanilide. Manganese (II) chloride. (X) 2:2'-dimethyl thiocarbanilide. Manganese (II) chloride. These compounds are coloured, soluble in most organic solvents, insoluble in water, decomposed by hot solvents. The physical properties of compounds (IX) and (X) were studied by UV and IR spectra, and the physical properties of compound (VIII) were studied by UV, IR, mass spectra and NMR. The molecular weight of the compound (VIII) was determined by three different methods; Rast's camphor method, mass spectra and the nitrogen contents. The stoichiometry of the reaction was found to be 2:1, and the coordination is from sulphur atom more than nitrogen.(Author)

  9. Visualizing Infrared (IR) Spectroscopy with Computer Animation (United States)

    Abrams, Charles B.; Fine, Leonard W.


    IR Tutor, an interactive, animated infrared (IR) spectroscopy tutorial has been developed for Macintosh and IBM-compatible computers. Using unique color animation, complicated vibrational modes can be introduced to beginning students. Rules governing the appearance of IR absorption bands become obvious because the vibrational modes can be visualized. Each peak in the IR spectrum is highlighted, and the animation of the corresponding normal mode can be shown. Students can study each spectrum stepwise, or click on any individual peak to see its assignment. Important regions of each spectrum can be expanded and spectra can be overlaid for comparison. An introduction to the theory of IR spectroscopy is included, making the program a complete instructional package. Our own success in using this software for teaching and research in both academic and industrial environments will be described. IR Tutor consists of three sections: (1) The 'Introduction' is a review of basic principles of spectroscopy. (2) 'Theory' begins with the classical model of a simple diatomic molecule and is expanded to include larger molecules by introducing normal modes and group frequencies. (3) 'Interpretation' is the heart of the tutorial. Thirteen IR spectra are analyzed in detail, covering the most important functional groups. This section features color animation of each normal mode, full interactivity, overlay of related spectra, and expansion of important regions. This section can also be used as a reference.

  10. Synthesis and characterization of heterobimetallic complexes of the type [Cu(pn2][MCl4] where M = Co(II, Ni(II, Cu(II, Zn(II, Cd(II, and Hg(II

    Directory of Open Access Journals (Sweden)

    Seema Yadav


    Full Text Available A series of new bimetallic transition metal complexes of the type [Cu(pn2] [MCl4] have been synthesized (where M = Co(II, Ni(II, Cu(II, Zn(II, Cd(II and Hg(II, pn = 1,3-diaminopropane and characterized by elemental analysis, molar conductance, TGA, IR and electronic spectra. All the compounds are 1:1 electrolyte in DMF. The Cu(II ion is square-planar while metal ions in the anionic moiety acquire their usual tetrahedral arrangement. On the basis of these studies it is concluded that anionic moiety is electrically stabilized by its cationic counterpart.

  11. Preparation and Spectral Properties of Mixed-Ligand Complexes of VO(IV, Ni(II, Zn(II, Pd(II, Cd(II and Pb(II with Dimethylglyoxime and N-acetylglycine

    Directory of Open Access Journals (Sweden)

    Shayma A. Shaker


    Full Text Available A number of mixed-ligand complexes of the general formula [M(D(G] where D=dimethylglyoximato monoanion, G=N-acetylglycinato and M=VO(IV, Ni(II, Zn(II, Pd(II, Cd(II and Pb(II were prepared. Each complex was characterized by elemental analysis, determination of metal, infrared spectra, electronic spectra, (1H and 13C NMR spectra, conductivity and magnetic moments. All these complexes were not soluble in some of the organic solvent but highly soluble in dimethylformamide. The conductivity data showed the non-electrolytic nature of the complexes. The electronic spectra exhibited absorption bands in the visible region caused by the d-d electronic transition such as VO(IV, Ni(II and Pd(II. The IR and (1H, 13C NMR spectra which have indicate that the dimethylglyoxime was coordinated with the metal ions through the N and O atoms of the oxime group and N-acetylglycine was coordinated with metal ions through the N atom and terminal carboxyl oxygen atom.

  12. Multicolor (UV-IR) Photodetectors Based on Lattice-Matched 6.1 A II/VI and III/V Semiconductors (United States)


    copyright information. 13. SUPPLEMENTARY NOTES. Enter information not included elsewhere such as: prepared in cooperation with; translation of; report...II-VI heterojunctions such as multi-color photodetectors and solar cells [2]. Mixing lattice-matched II-VI and III-V semiconductors could be 77 K, further silicon oxide surface passivation can be done to suppress the surface leakage [10] in the future work. Figure 10 The dark I-V

  13. Structural information on the coordination compounds formed by manganese(II), cobalt(II), nickel(II), zinc(II), cadmium(II) and mercury(II) thiocyanates with 4-cyanopyridine N-oxide from their magnetic moments, electronic and infrared spectra (United States)

    Ahuja, I. S.; Yadava, C. L.; Singh, Raghuvir


    Coordination compounds formed by the interaction of 4-cyanopyridine. N-oxide (4-CPO), a potentially bidentate ligand, with manganese(II), cobalt(II), nickel(II), zinc(II), cadmium(II) and rnercury(II) thiocyanates have been prepared and characterized from their elemental analyses, magnetic susceptibilities, electronic and infrared spectral studies down to 200 cm -1 in the solid state. The compounds isolated are: Mn(4-CPO) 2(NCS) 2, Co(4-CPO) 2(NCS) 2,Ni(4-CPO) 2(NCS) 2,Zn(4-CPO) 2(NCS) 2, Cd(4-CPO)(NCS) 2 and Hg(4-CPO) 2(SCN) 2. It is shown that 4-CPO acts as a terminal N-oxide oxygen bonded monodentate ligand in all the metal(II) thiocyanate complexes studied. Tentative stereochemistries of the complexes in the solid state are discussed. The ligand field parameters 10 Dq, B, β and λ calculated for the manganese(II), cobalt(II) and nickel(II) complexes are consistent with their proposed stereochemistries.

  14. Rapid and simple determination of polyphyllin I, II, VI, and VII in different harvest times of cultivated Paris polyphylla Smith var. yunnanensis (Franch.) Hand.-Mazz by UPLC-MS/MS and FT-IR. (United States)

    Wu, Zhe; Zhang, Ji; Xu, Furong; Wang, Yuanzhong; Zhang, Jinyu


    Paris Polyphylla Smith var. yunnanensis (Franch.) Hand.-Mazz ("Dian Chonglou" in Chinese) is a famous herbal medicine in China, which is usually well known for activities of anti-cancer, hemolysis, and cytotoxicity. In this study, Fourier transform infrared (FT-IR) spectroscopy coupled with principal component analysis (PCA) and partial least-squares regression (PLSR) was applied to discriminate samples of P. polyphylla var. yunnanensis harvested in different years and determine the content of polyphyllin I, II, VI, and VII in P. polyphylla var. yunnanensis. Meanwhile, ultra performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) was used to study the dynamic changes of P. polyphylla var. yunnanensis harvested in different years (4, 5, 7, 8, 9, 12, and 13 years old). According to the UPLC-MS/MS result, the optimum harvest time of P. polyphylla var. yunnanensis is 8 years, due to the highest yield of four active components. By the PCA model, P. polyphylla var. yunnanensis could be exactly discriminated, except that two 8-year-old samples were misclassified as 9-year-old samples. For the prediction of polyphyllin I, II, VI, and VII, the quantitative results are satisfactory, with a high value for the determination coefficient (R 2 ) and low values for the root-mean-square error of estimation (RMSEE), root-mean-square error of cross-validation (RMSECV), and root-mean-square error of prediction (RMSEP). In conclusion, FT-IR combined with chemometrics is a promising method to accurately discriminate samples of P. polyphylla var. yunnanensis harvested in different years and determine the content of polyphyllin I, II, VI, and VII in P. polyphylla var. yunnanensis.

  15. Mixed ligand complexes of alkaline earth metals: Part XII. Mg(II, Ca(II, Sr(II and Ba(II complexes with 5-chlorosalicylaldehyde and salicylaldehyde or hydroxyaromatic ketones

    Directory of Open Access Journals (Sweden)



    Full Text Available The reactions of alkaline earth metal chlorides with 5-chlorosalicylaldehyde and salicylaldehyde, 2-hydroxyacetophenone or 2-hydroxypropiophenone have been carried out in 1 : 1 : 1 mole ratio and the mixed ligand complexes of the type MLL’(H2O2 (where M = Mg(II, Ca(II, Sr(II and Ba(II, HL = 5-chlorosalicylaldehyde and HL’ = salicylaldehyde, 2-hydroxyacetophenone or 2-hydroxypropiophenone have been isolated. These complexes were characterized by TLC, conductance measurements, IR and 1H-NMR spectra.

  16. Coordination compounds of cobalt(II), nickel(II), copper(II), and zinc(II) with pantothenic acid

    Energy Technology Data Exchange (ETDEWEB)

    Shabilalov, A.A.; Yunuskhodzhaev, A.N.; Khodzhaev, O.F.; Azizov, M.A.


    The compounds Ni(PANA - H)/sub 2/ x 4H/sub 2/O (PANA stands for pantothenic acid, and - H indicates a deprotonated ligand), Cu(PANA - H)/sub 2/ x 2H/sub 2/O, Zn(PANA - H)/sub 2/ x H/sub 2/O, Co(PANA - H)Cl x H/sub 2/O, and Ni(PANA - H)Cl x 3H/sub 2/O have been synthesized on the basis of pantothenic acid and Co(II), Ni(II), Cu(II), and Zn(II) salts in aqueous media. The compounds have been identified by elemental and x-ray diffraction analysis. Some physicochemical properties (solubility, melting point, molar conductivity) of the compounds obtained have been studied. The structure of the compounds isolated has been established on the basis of an analysis of their IR, ESR, and electronic spectra, as well as derivatograms.

  17. BETA SPECTRA. I. Negatrons spectra

    International Nuclear Information System (INIS)

    Grau Malonda, A.; Garcia-Torano, E.


    Using the Fermi theory of beta decay, the beta spectra for 62 negatrons emitters have been computed introducing a correction factor for unique forbidden transitions. These spectra are plotted vs. energy, once normal i sed, and tabulated with the related Fermi functions. The average and median energies are calculated. (Author)

  18. IR spectroscopy at the ITO-organic interface

    Energy Technology Data Exchange (ETDEWEB)

    Alt, Milan [Karlsruher Institut fuer Technologie, Karlsruhe (Germany); Shazada, Ahmad [Max-Planck Institut fuer Polymerforschung, Mainz (Germany); Tamanai, Akemi; Trollmann, Jens; Glaser, Tobias; Beck, Sebastian; Tengeler, Sven; Pucci, Annemarie [Kirchhoff-Institut fuer Physik, Heidelberg (Germany)


    Thin films of P3HT have been prepared by spin coating and electrooxidative polymerization on platinum- and ITO-coated substrates. Additionally, P3HT-films on silicon substrates have been prepared by spin coating only. The measured IR spectra of the spin coated films allowed for an elaboration of a detailed optical model for P3HT, which has been used to simulate IR reflection-absorption spectra on ITO and Pt substrates. Comparison of simulated spectra with measurements revealed no substrate influence on the IR spectra for the spincoated films. In case of spincoated P3HT-films on ITO-substrate, the obtained IR spectra correspond to simulation data very well up to 6000 wavenumbers. In the electropolymerized P3HT films we have identified residuals of the electrolyte ionic liquid, acting as dopand for P3HT. While IR spectra of the electropolymerized P3HT films on Pt substrate could be explained reasonably well as a superposition of chemically doped P3HT and the ionic electrolyte, the IR spectra of electropolymerized P3HT films on ITO substrates showed strongly deposition-time dependent deviations. These were most likely related to varying properties of the ITO surface between reference and sample measurement due to an interaction of ITO and the electrolyte at the film-substrate interface.

  19. Ammonia IR Absorbance Measurements with an Equilibrium Vapor Cell

    National Research Council Canada - National Science Library

    Field, Paul


    Infrared (IR) absorbance spectra were acquired for 18 ammonia vapor pressures. The vapor pressures were generated with 15 gravimetrically prepared aqueous solutions and three commercial aqueous solutions using a dynamic method I.E...

  20. Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic salts: (C8H12NO)·[NO3] (I) and (C8H14N4)·[ClO4]2 (II) (United States)

    Bayar, I.; Khedhiri, L.; Soudani, S.; Lefebvre, F.; Pereira da Silva, P. S.; Ben Nasr, C.


    Two new organic-inorganic hybrid materials, 4-methoxybenzylammonium nitrate, (C8H12NO)·[NO3] (I), and 2-(1-piperazinyl)pyrimidinium bis(perchlorate), (C8H14N4)·[ClO4]2(II), have been synthesized by an acid/base reaction at room temperature, their structures were determined by single crystal X-ray diffraction. Compound (I) crystallizes in the orthorhombic system and Pnma space group with a = 15.7908 (7), b = 6.8032 (3), c = 8.7091 (4) Å, V = 935.60 (7) Å3 with Z = 4. Full-matrix least-squares refinement converged at R = 0.038 and wR(F2) = 0.115. Compound (II) belongs to the monoclinic system, space group P21/c with the following parameters: a = 10.798(2), b = 7.330(1), c = 21.186(2) Å, β = 120.641 (4)°, V = 1442.7 (3) Å3and Z = 4. The structure was refined to R = 0.044, wR(F2) = 0.132. In the structures of (I) and (II), the anionic and cationic entities are interconnected by hydrogen bonding contacts forming three-dimensional networks. Intermolecular interactions were investigated by Hirshfeld surfaces and the contacts of the four different chloride atoms in (II) were compared. The Molecular Electrostatic Potential (MEP) maps and the HOMO and LUMO energy gaps of both compounds were computed. The vibrational absorption bands were identified by infrared spectroscopy. These compounds were also investigated by solid-state 13C, 35Cl and 15N NMR spectroscopy. DFT calculations allowed the attribution of the IR and NMR bands.

  1. Synthesis and characterization of iron(III), manganese(II), cobalt(II), nickel(II), copper(II) and zinc(II) complexes of salicylidene-N-anilinoacetohydrazone (H2L1) and 2-hydroxy-1-naphthylidene-N-anilinoacetohydrazone (H2L2). (United States)

    AbouEl-Enein, S A; El-Saied, F A; Kasher, T I; El-Wardany, A H


    Salicylidene-N-anilinoacetohydrazone (H(2)L(1)) and 2-hydroxy-1-naphthylidene-N-anilinoacetohydrazone (H(2)L(2)) and their iron(III), manganese(II), cobalt(II), nickel(II), copper(II) and zinc(II) complexes have been synthesized and characterized by IR, electronic spectra, molar conductivities, magnetic susceptibilities and ESR. Mononuclear complexes are formed with molar ratios of 1:1, 1:2 and 1:3 (M:L). The IR studies reveal various modes of chelation. The electronic absorption spectra and magnetic susceptibility measurements show that the iron(III), nickel(II) and cobalt(II) complexes of H(2)L(1) have octahedral geometry. While the cobalt(II) complexes of H(2)L(2) were separated as tetrahedral structure. The copper(II) complexes have square planar stereochemistry. The ESR parameters of the copper(II) complexes at room temperature were calculated. The g values for copper(II) complexes proved that the Cu-O and Cu-N bonds are of high covalency.

  2. Photorefractive IR-spectrum composites prepared from polyimide and ruthenium(II) tetra-15-crown-5-phthalocyaninate with axially coordinated triethylenediamine molecules

    International Nuclear Information System (INIS)

    Vannikov, A.V.; Grishina, A.D.; Gorbunova, Yu.G.; Enakieva, Yu.Yu.; Krivenko, T.V.; Savel'ev, V.V.; Tsivadze, A.Yu.


    Photoelectric, non-linear optical, and photorefractive properties of aromatic polyimine doped with ruthenium(II) complex with tetra-15-crown-5-phthalocyanine and axially coordinated triethylenediamine molecules, (R 4 Pc)Ru(TED) 2 , where R 4 Pc 2- and TED denote 4,5,4',5',4'',5'',4''',5'''-tetrakis-(1,4,7,10,13- pentaoxatridecamethylene)phthalocyaninate ion and triethylenediamine molecule, respectively, were studied. It is established that supramolecular ensembles on the basis of the complex make an aromatic polyimide layer photoelectrically sensitive to 1064-nm Nd : YAG laser radiation, exhibit third-order susceptibility, and, consequently, impart photorefractive properties to the polymer layer at this wavelength [ru


    Energy Technology Data Exchange (ETDEWEB)

    Perley, D. A. [Department of Astronomy, California Institute of Technology, MC 249-17, 1200 East California Blvd., Pasadena, CA 91125 (United States); Tanvir, N. R. [Department of Physics and Astronomy, University of Leicester, University Road, Leicester, LE1 7RH (United Kingdom); Hjorth, J.; Fynbo, J. P. U.; Krühler, T. [Dark Cosmology Centre, Niels Bohr Institute, University of Copenhagen, Juliane Maries Vej 30, DK-2100 København Ø (Denmark); Laskar, T.; Berger, E. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Chary, R. [US Planck Data Center, MS220-6, Pasadena, CA 91125 (United States); Postigo, A. de Ugarte [Instituto de Astrofísica de Andalucía (IAA-CSIC), Glorieta de la Astronomía s/n, E-18008, Granada (Spain); Levan, A. J. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Michałowski, M. J. [Scottish Universities Physics Alliance, Institute for Astronomy, University of Edinburgh, Royal Observatory, Edinburgh, EH9 3HJ (United Kingdom); Schulze, S., E-mail: [Instituto de Astrofísica, Facultad de Física, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, 7820436 Macul, Santiago 22 (Chile)


    We present rest-frame near-IR (NIR) luminosities and stellar masses for a large and uniformly selected population of gamma-ray burst (GRB) host galaxies using deep Spitzer Space Telescope imaging of 119 targets from the Swift GRB Host Galaxy Legacy Survey spanning 0.03 < z < 6.3, and we determine the effects of galaxy evolution and chemical enrichment on the mass distribution of the GRB host population across cosmic history. We find a rapid increase in the characteristic NIR host luminosity between z ∼ 0.5 and z ∼ 1.5, but little variation between z ∼ 1.5 and z ∼ 5. Dust-obscured GRBs dominate the massive host population but are only rarely seen associated with low-mass hosts, indicating that massive star-forming galaxies are universally and (to some extent) homogeneously dusty at high redshift while low-mass star-forming galaxies retain little dust in their interstellar medium. Comparing our luminosity distributions with field surveys and measurements of the high-z mass–metallicity relation, our results have good consistency with a model in which the GRB rate per unit star formation is constant in galaxies with gas-phase metallicity below approximately the solar value but heavily suppressed in more metal-rich environments. This model also naturally explains the previously reported “excess” in the GRB rate beyond z ≳ 2; metals stifle GRB production in most galaxies at z < 1.5 but have only minor impact at higher redshifts. The metallicity threshold we infer is much higher than predicted by single-star models and favors a binary progenitor. Our observations also constrain the fraction of cosmic star formation in low-mass galaxies undetectable to Spitzer to be small at z < 4.

  4. Discrimination of Chinese Sauce liquor using FT-IR and two-dimensional correlation IR spectroscopy (United States)

    Sun, Su-Qin; Li, Chang-Wen; Wei, Ji-Ping; Zhou, Qun; Noda, Isao


    We applied the three-step IR macro-fingerprint identification method to obtain the IR characteristic fingerprints of so-called Chinese Sauce liquor (Moutai liquor and Kinsly liquor) and a counterfeit Moutai. These fingerprints can be used for the identification and discrimination of similar liquor products. The comparison of their conventional IR spectra, as the first step of identification, shows that the primary difference in Sauce liquor is the intensity of characteristic peaks at 1592 and 1225 cm -1. The comparison of the second derivative IR spectra, as the second step of identification, shows that the characteristic absorption in 1400-1800 cm -1 is substantially different. The comparison of 2D-IR correlation spectra, as the third and final step of identification, can discriminate the liquors from another direction. Furthermore, the method was successfully applied to the discrimination of a counterfeit Moutai from the genuine Sauce liquor. The success of the three-step IR macro-fingerprint identification to provide a rapid and effective method for the identification of Chinese liquor suggests the potential extension of this technique to the identification and discrimination of other wine and spirits, as well.

  5. Atmospheric chemistry of CH3O(CF2CF2O)(n)CH3 (n=1-3): Kinetics and mechanism of oxidation initiated by Cl atoms and OH radicals, IR spectra, and global warmin potentials

    DEFF Research Database (Denmark)

    Andersen, Mads Peter Sulbæk; Hurley, MD; Wallington, TJ


    Smog chambers equipped with FTIR spectrometers were used to study the Cl atom and OH radical initiated oxidation of CH3O(CF2CF2O)(n)CH3 (n = 1-3) in 720 +/- 20 Torr of air at 296 +/- 3 K. Relative rate techniques were used to measure k(Cl + CH3O(CF2CF2O)(n)CH3) (3.7 +/- 10.7) x 10(-13) and k......(OH + CH3O(CF2CF2O)(n)CH3) = (2.9 +/- 0.5) x 10(-11) cm(3) molecule(-1) s(-1) leading to an estimated atmospheric lifetime of 2 years for CH3O(CF2CF2O),CH3. The Cl initiated oxidation of CH3O(CF2CF2O),CH3 in air diluent gives CH3O(CF2CF2O)(n)C(O)H in a yield which is indistinguishable from 100 Further...... oxidation leads to the diformate, H(O)CO(CF2CF2O)(n)C(O)H. A rate constant of k(Cl + CH3O(CF2CF2O)(n)CHO) = (1.81 +/- 0.36) x 10(-13) cm(3) molecule(-1) s-1 was determined. Quantitative infrared spectra for CH3O(CF2CF2O)(n)CH3 (n = 1-3) were recorded and used to estimate halocarbon global warming potentials...

  6. Synthesis, spectroscopic and thermal studies of the copper(II) aspartame chloride complex (United States)

    Çakır, S.; Coşkun, E.; Naumov, P.; Biçer, E.; Bulut, İ.; İçbudak, H.; Çakır, O.


    Aspartame adduct of copper(II) chloride Cu(Asp) 2Cl 2·2H 2O (Asp=aspartame) is synthesized and characterized by elemental analysis, FT IR, UV/vis, ESR spectroscopies, TG, DTG, DTA measurements and molecular mechanics calculations. Aqueous solution of the green solid absorbs strongly at 774 and 367 nm. According to the FT IR spectra, the aspartame moiety coordinates to the copper(II) ion via its carboxylate ends, whereas the ammonium terminal groups give rise to hydrogen bonding network with the water, the chloride ions or neighboring carboxylate groups. The results suggest tetragonally distorted octahedral environment of the copper ions.

  7. Comparative studies on P-vanillin and O-vanillin of 2-hydrazinyl-2-oxo-N-phenylacetamide and their Mn(II) and Co(II) complexes (United States)

    Yousef, T. A.; El-Reash, G. M. Abu; El-Tabai, M. N.


    Synthesis of complexes derived from hydrazones derived from both P-vanillin (H2L1) and its isomer O-vanillin (H2L2) of 2-hydrazinyl-2-oxo-N-phenylacetamide that coordinated with high magnetic metal ions of both Mn(II) and Co(II) were performed and characterized by different physicochemical methods, elemental analysis, (1H NMR, IR, and UV-visible spectra), also thermal analysis (TG and DTG) techniques and magnetic measurements. The molecular structures of the ligands and their Mn(II) and Co(II) complexes were optimized theoretically and the quantum chemical parameters were calculated. IR spectra suggest that the H2L1 behaved in a mononegative bidentate manner with both but H2L2 coordinated as mononegative tridentate with both Mn(II) and Co(II). The electronic spectra of the complexes as well as their magnetic moments suggested octahedral geometries for all the isolated complexes. The calculated values of binding energies indicated the stability of complexes is higher than that of ligand. The kinetic and thermodynamic parameters for the different decomposition steps in complexes were calculated using Coats-Redfern and Horowitz-Metzger equations. Moreover, the prepared ligands and their Mn(II) and Co(II) complexes were individually tested against a panel of gram positive Bacillus Subtilis and negative Escherichia coli microscopic organisms. Additionally cytotoxicity assay of two human tumor cell lines namely; hepatocellular carcinoma (liver) HePG-2, and mammary gland (breast) MCF-7 were tested.

  8. IR spectroscopy study of SBA-15 silicas functionalized with the ethylthiocarbamidepropyl groups and their interactions with Ag(I) and Hg(II) ions (United States)

    Melnyk, Inna V.; Nazarchuk, Galyna I.; Václavíková, Miroslava; Zub, Yuriy L.


    Mesoporous structure of silica is determined by the type of template, but the introduction of functional groups during the synthesis has additional influence. The structure of SBA-15 may be violated by the introduction of long functions, such as ≡Si(CH2)3NHC(=S)NHC2H5. These ethylthiocarbamidepropyl groups can form complexes with metal ions in thiol or thione tautomeric forms. We determined that the 2D hexagonal p6 mm structure is preserved for SBA-15 with thiourea groups at maximal TEOS:trifunctional silane ratio (mol) = 10:2, which was confirmed by TEM and by the presence of an intense reflex in the small-angle region of diffractograms of the final product. It was shown that the obtained sorbents possess high kinetic characteristics. The experimental data fit pseudo-second-order kinetic equation, but the rate constants depend on the content of functional groups in the surface layer. Template Pluronic P-123 defines the porosity of functional mesoporous silica materials even at increasing content of trifunctional silane in the initial solution. Infrared spectroscopy analysis showed that thione form of thiourea ligand is prevalent on the surface of pores of mesoporous samples. However, during the sorption of silver(I) ions, there are both thione and thiol forms on the surface. Thione form is transformed into thiol with increasing concentration of mercury(II) ions in the sorption solution. Adsorption experiments showed that the SBA-15 silicas functionalized with ethylthiocarbamidepropyl groups had high selectivity for silver(I) ions and could concentrate Ag(I) ions from metal ions mixture at pH 2.

  9. Beryllium(II), manganese(II) and uranyl(VI)-salicylamide complexes

    Energy Technology Data Exchange (ETDEWEB)

    Maurya, P L; Agarwala, B V; Dey, A K [Allahabad Univ. (India)


    The preparation, composition, general properties and i.r. absorption spectra of the solid chelates formed by salicylamide with beryllium(II), manganese(II) and uranyl(VI) are described. The complexes have been synthesized by refluxing a mixture of ethanolic solutions of the reactants (metal:ligand :: 1:2) for several hours in the presence of alkali. Attempts to isolate the complexes by the interaction of ethanolic solutions of the metal salts and the ligand in the absence of alkali did not succeed.

  10. Solubility and IR studies of gamma-irradiated arabinoxylan

    International Nuclear Information System (INIS)

    Ebringerova, A.; Kacurakova, M.; Hromadkova, Z.; Pruzinec, J.


    The structural and solubility changes of a water-insoluble arabinoxylan with a low degree of branching was studied after γ-irradiation by IR spectroscopy and chemical analysis of the polysaccharide and its polymeric fractions. New functional groups like hydroperoxidic, carbonylic and endiolic ones were found after irradiation. The IR spectra shows that the structural changes involved by radiolytic treatment are reflected in the shape of the IR spectra of both polymeric fractions. The ratio of absorbance of the peaks at 1725 and 2920 cm -1 increased with radiation dose. (author) 17 refs.; 2 figs.; 2 tabs

  11. Synthesis, characterization and thermal studies of nickel (II), copper (II), zinc (II) and cadmium (II) complexes with some mixed ligands

    International Nuclear Information System (INIS)

    Mitra, Samiran; Kundu, Parimal; Singh, Rajkumar Bhubon


    Dichloro-(DCA) and trichloroacetate(TCA) -cyclic ligand morpholine (Morph)/thiomorpholine (Tmorph)/methylmorpholine (Mmorph)/dimethyl-piperazine (DMP) complexes of nickel (II), copper (II), zinc (II) and cadmium (II) with the compositions [Ni(tmorph) 2 (DCA) 2 ], [Ni(tmorph) 2 (TCA) 2 ].2H 2 O, [Cu(DMP) 2 (TCA) 2 ],[ML 2 X 2 ].nH 2 O where M=Zn II or Cd II , L=Morph, DMP or tmorph and X=DCA or TCA and n=O except in case of [Cd (Morph) 2 (TCA) 2 ] where n=1 have been synthesised. Some intermediate complexes have been isolated by temperature arrest technique (pyrolysis) and characterised. Configurational and conformational changes have been studied by elemental analyses, IR and electronic spectra, magnetic moment data (in the case of Ni(II) and Cu(II) complexes) and thermal analysis. E a * , ΔH, and ΔS for the decomposition reaction of these complexes are evaluated and the stability of the complexes with respect to activation energy has also been compared. The linear correlation has been found between E a * and ΔS for the decomposition of the complexes. (author)

  12. Synthesis, investigation and spectroscopic characterization of piroxicam ternary complexes of Fe(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) with glycine and DL-phenylalanine (United States)

    Mohamed, Gehad G.; El-Gamel, Nadia E. A.


    The ternary piroxicam (Pir; 4-hydroxy-2-methyl- N-(2-pyridyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide) complexes of Fe(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) with various amino acids (AA) such as glycine (Gly) or DL-phenylalanine (PhA) were prepared and characterized by elemental analyses, molar conductance, IR, UV-Vis, magnetic moment, diffuse reflectance and X-ray powder diffraction. The UV-Vis spectra of Pir and the effect of metal chelation on the different interligand transitions are discussed in detailed manner. IR and UV-Vis spectra confirm that Pir behaves as a neutral bidentate ligand coordinated to the metal ions via the pyridine- N and carbonyl group of the amide moiety. Gly molecule acted as a uninegatively monodentate ligand and coordinate to the metal ions through its carboxylic group, in addition PhA acted as a uninegatively bidentate ligand and coordinate to the metal ions through its carboxylic and amino groups. All the chelates have octahedral geometrical structures while Cu(II)- and Zn(II)-ternary chelates with PhA have square planar geometrical structures. The molar conductance data reveal that most of these chelates are non electrolytes, while Fe(III)-Pir-Gly, Co(II)-, Ni(II)-, Cu(II)- and Zn(II)-Pir-PhA cheletes were 1:1 electrolytes. X-ray powder diffraction is used as a new tool to estimate the crystallinity of chelates as well as to elucidate their geometrical structures.

  13. Selective C--C coupling of ir-ethene and ir-carbenoid radicals

    NARCIS (Netherlands)

    Dzik, W.I.; Reek, J.N.H.; de Bruin, B.


    The reactivity of the paramagnetic iridium(II) complex [IrII(ethene)(Me3tpa)]2+ (1) (Me3tpa=N,N,N-tris(6-methyl-2-pyridylmethyl) amine) towards the diazo compounds ethyl diazoacetate (EDA) and trimethylsilyldiazomethane (TMSDM) was investigated. The reaction with EDA gave rise to selective CC bond

  14. 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 (United States)

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


    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.

  15. Physico - chemical investigation on Co(II), Ni(II), Cu(II), Zn(II), Cd(II), UO2+2 and VO+2 ions-O-(-N-3,5-dichloro-α-pyridone imino)

    International Nuclear Information System (INIS)

    Mathur, Praveen; Trivedi, Pradeep; Mehta, R.K.


    Studies on the interaction of newly synthesised ligand, O-(N-3, 5-dichloro-α-pyridone imino) benzene sulphonic acid (H 2 PB) with Co(II), Ni(II), Cu(II), Zn(II), Cd(II), UO 2 +2 and VO +2 have been carried out potentiometrically. Many physico-chemical studies on thermodynamics, elemental analysis, molecular weight, magnetic moment, conductance, electronic and IR spectra have also been made on the solid chelates and their adducts. The dissociation constants of H 2 PB and stabilities of its bivalent chelates have been evaluated potentiometrically at 25deg, 35deg and 45degC in aqueous medium (0.01M, 0.05M and 0.1M NaClO 4 ) by Bjerrum's method. The stability sequence is in agreement with the Irving-William's rule. (author)

  16. IOT Overview: IR Instruments (United States)

    Mason, E.

    In this instrument review chapter the calibration plans of ESO IR instruments are presented and briefly reviewed focusing, in particular, on the case of ISAAC, which has been the first IR instrument at VLT and whose calibration plan served as prototype for the coming instruments.

  17. Communication: IR spectroscopy of neutral transition metal clusters through thermionic emission

    NARCIS (Netherlands)

    Lapoutre, V. J. F.; Haertelt, M.; Meijer, G.; Fielicke, A.; Bakker, J. M.


    The resonant multiple photon excitation of neutral niobium clusters using tunable infrared (IR) radiation leads to thermionic emission. By measuring the mass-resolved ionization yield as a function of IR wavenumber species selective IR spectra are obtained for Nb-n (n = 5-20) over the 200-350 cm(-1)

  18. Joint IAEA/NEA IRS guidelines

    International Nuclear Information System (INIS)


    The Incident Reporting System (IRS) is an international system jointly operated by the International Atomic Energy Agency (IAEA) and the Nuclear Energy Agency of the Organization for Economic Cooperation and Development (OECD/NEA). The fundamental objective of the IRS is to contribute to improving the safety of commercial nuclear power plants (NPPs) which are operated worldwide. This objective can be achieved by providing timely and detailed information on both technical and human factors related to events of safety significance which occur at these plants. The purpose of these guidelines, which supersede the previous IAEA Safety Series No. 93 (Part II) and the NEA IRS guidelines, is to describe the system and to give users the necessary background and guidance to enable them to produce IRS reports meeting a high standard of quality while retaining the high efficiency of the system expected by all Member States operating nuclear power plants

  19. Ultraviolet spectra of planetary nebulae

    International Nuclear Information System (INIS)

    Adams, S.; Seaton, M.J.


    Features observed in infrared spectra suggest that certain very low excitation (VLE) nebulae have low C/O abundance ratios (Cohen and Barlow 1980; Aitken and Roche 1982). Fluxes in the multiplets [O II] lambda 2470 and C II] lambda 2326 have been measured for the VLE nebula He He 2-131 = HD 138403 using IUE high-dispersion spectra. An analysis similar to that of Harrington et al. (1980) for IC 418 gives C/O = 0.3 for He 2-131, compared with C/O = 1.3 for IC 418 and 0.6 for the Sun. (author)

  20. ynthesis, theoretical study on Zinc (II and Ni(II complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl thiosemicarbazone

    Directory of Open Access Journals (Sweden)

    Fatma Kandemirli


    Full Text Available Zinc(II and nickel(II-complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl thiosemicarbazone] (H2MICP were synthesized and characterized by infrared, ultraviolet and 1H-NMR spectroscopies as well as elemental analysis. Model of H2MICP and its zinc(II and nickel(II-complexes were optimized with B3LYP method using 6-31G(d,p, 6-311G(d,p, 6-311++G(d,p, 6-311++G(2d,2p basis sets. The calculated 1H-NMR, UV and IR spectra data were compared with experimental results. In addition to the Natural Bond Orbital (NBO analysis of H2MICP and its Zinc(II and Nickel(II complexes, Fukui functions of H2MICP were also reported.

  1. 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


    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.

  2. Effects of Space Weathering on Reflectance Spectra of Ureilites: A Proof-of-Concept Study (United States)

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


    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.

  3. A conformational study of protonated noradrenaline by UV-UV and IR dip double resonance laser spectroscopy combined with an electrospray and a cold ion trap method. (United States)

    Wako, Hiromichi; Ishiuchi, Shun-Ichi; Kato, Daichi; Féraud, Géraldine; Dedonder-Lardeux, Claude; Jouvet, Christophe; Fujii, Masaaki


    The conformer-selected ultraviolet (UV) and infrared (IR) spectra of protonated noradrenaline were measured using an electrospray/cryogenic ion trap technique combined with photo-dissociation spectroscopy. By comparing the UV photo dissociation (UVPD) spectra with the UV-UV hole burning (HB) spectra, it was found that five conformers coexist under ultra-cold conditions. Based on the spectral features of the IR dip spectra of each conformer, two different conformations on the amine side chain were identified. Three conformers (group I) were assigned to folded and others (group II) to extended structures by comparing the observed IR spectra with the calculated ones. Observation of the significantly less-stable extended conformers strongly suggests that the extended structures are dominant in solution and are detected in the gas phase by kinetic trapping. The conformers in each group are assignable to rotamers of OH orientations in the catechol ring. By comparing the UV-UV HB spectra and the calculated Franck-Condon spectra obtained by harmonic vibrational analysis of the S 1 state, with the aid of relative stabilization energies of each conformer in the S 0 state, the absolute orientations of catechol OHs of the observed five conformers were successfully determined. It was found that the 0-0 transition of one folded conformer is red-shifted by about 1000 cm -1 from the others. The significant red-shift was explained by a large contribution of the πσ* state to S 1 in the conformer in which an oxygen atom of the meta-OH group is close to the ammonium group.

  4. Cobalt(II), nickel(II), copper(II), zinc(II) and hafnium(IV) complexes of N'-(furan-3-ylmethylene)-2-(4-methoxyphenylamino)acetohydrazide. (United States)

    Emam, Sanaa M; El-Saied, Fathy A; Abou El-Enein, Saeyda A; El-Shater, Heba A


    Cobalt(II), nickel(II), copper(II), zinc(II) and hafnium(IV) complexes of furan-2-carbaldehyde 4-methoxy-N-anilinoacetohydrazone were synthesized and characterized by elemental and thermal (TG and DTA) analyses, IR, UV-vis and (1)H NMR spectra as well as magnetic moment and molar conductivity. Mononuclear complexes are obtained with 1:1 molar ratio except complexes 3 and 9 which are obtained with 1:2 molar ratios. The IR spectra of ligand and metal complexes reveal various modes of chelation. The ligand behaves as a neutral bidentate one and coordination occurs via the carbonyl oxygen atom and azomethine nitrogen atom. The ligand behaves also as a monobasic tridentate one and coordination occurs through the enolic oxygen atom, azomethine nitrogen atom and the oxygen atom of furan ring. Moreover, the ligand behaves as a neutral tridentate and coordination occurs via the carbonyl oxygen, azomethine nitrogen and furan oxygen atoms as well as a monobasic bidentate and coordination occurs via the enolic oxygen atom and azomethine nitrogen atom. The electronic spectra and magnetic moment measurements reveal that all complexes possess octahedral geometry except the copper complex 10 possesses a square planar geometry. The thermal studies showed the type of water molecules involved in metal complexes as well as the thermal decomposition of some metal complexes.

  5. High resolution spectroscopy over 8500-8750 Å for GAIA library of synthetic spectra for T_eff <= 7500 K (United States)

    Munari, U.; Castelli, F.


    We present a library of synthetic spectra characterized by -2.5 7500 K will be given later on in this series. The 254 synthetic spectra presented here are based on Kurucz's codes and line data and have been computed over a more extended wavelength interval (7650-8750 Ä) than that currently baselined for implementation on GAIA, i.e. the 8500-8750 Ä. This last range is dominated by the near-IR Ca II triplet and the head of the Paschen series. The more extended wavelength range allows us to investigate the behaviour of other strong near-IR spectral features (severely contaminated by telluric absorptions in ground-based observed spectra) as the K I doublet (7664, 7699 Ä), the Na I doublet (8183, 8194 Ä) and the lines of Fe I multiplet N.60 at 8327 and 8388 Ä. The synthetic spectra support our previous conclusions about the superior performance of the Paschen/Ca II 8500-8750 Ä region in meeting the GAIA requirements when compared to other near-IR intervals of similar bigtriangleup lambda = 250 Ä. Table 2 are only available in electronic form at the CDS via anonymous ftp to ( or via Figures 5-93 are only available in electronic form at the The spectra are also available in electronic form at the CDS or via the personal HomePage

  6. Assignment of solid-state 13C and 1H NMR spectra of paramagnetic Ni(II) acetylacetonate complexes aided by first-principles computations

    DEFF Research Database (Denmark)

    Rouf, Syed Awais; Jakobsen, Vibe Boel; Mareš, Jiří


    Recent advances in computational methodology allowed for first-principles calculations of the nuclear shielding tensor for a series of paramagnetic nickel(II) acetylacetonate complexes, [Ni(acac)2L2] with L = H2O, D2O, NH3, ND3, and PMe2Ph have provided detailed insight into the origin of the par......Recent advances in computational methodology allowed for first-principles calculations of the nuclear shielding tensor for a series of paramagnetic nickel(II) acetylacetonate complexes, [Ni(acac)2L2] with L = H2O, D2O, NH3, ND3, and PMe2Ph have provided detailed insight into the origin...

  7. IRAS observations of the exciting stars of Herbig-Haro objects. II. The Reipurth and Graham sample and low-resolution spectra

    International Nuclear Information System (INIS)

    Cohen, M.


    Using IRAS COADDed images, candidates are suggested for the exciting stars of Herbig-Haro objects from the Reipurth and Graham sample. The IRAS low-resolution spectrometer provides spectra for 20 of the 46 candidate stars so far identified as exciting young, unevolved H-H systems. These reveal 10-micron silicate absorption features, or are too red to show detectable flux near 10 microns. The histogram of bolometric luminosities for 46 young Herbig-Haro exciting stars has a median of 13 solar luminosities and a mode between 16 and 32 solar luminosities. Although the enlarged sample of known exciting stars has more of the higher luminosity objects than an earlier sample, the histogram still represents a generally low-luminosity distribution. 27 refs

  8. Synthesis, spectral characterization thermal stability, antimicrobial studies and biodegradation of starch–thiourea based biodegradable polymeric ligand and its coordination complexes with [Mn(II, Co(II, Ni(II, Cu(II, and Zn(II] metals

    Directory of Open Access Journals (Sweden)

    Nahid Nishat


    Full Text Available A biodegradable polymer was synthesized by the modification reaction of polymeric starch with thiourea which is further modified by transition metals, Mn(II, Co(II, Ni(II, Cu(II and Zn(II. All the polymeric compounds were characterized by (FT-IR spectroscopy, 1H NMR spectroscopy, 13C NMR spectroscopy, UV–visible spectra, magnetic moment measurements, thermogravimetric analysis (TGA and antibacterial activities. Polymer complexes of Mn(II, Co(II and Ni(II show octahedral geometry, while polymer complexes of Cu(II and Zn(II show square planar and tetrahedral geometry, respectively. The TGA revealed that all the polymer metal complexes are more thermally stable than their parental ligand. In addition, biodegradable studies of all the polymeric compounds were also carried out through ASTM-D-5338-93 standards of biodegradable polymers by CO2 evolution method which says that coordination decreases biodegradability. The antibacterial activity was screened with the agar well diffusion method against some selected microorganisms. Among all the complexes, the antibacterial activity of the Cu(II polymer–metal complex showed the highest zone of inhibition because of its higher stability constant.

  9. Vibrational dynamics of adsorbed molecules under conditions of photodesorption: Pump-probe SFG spectra of CO/Pt(111) (United States)

    Fournier, Frédéric; Zheng, Wanquan; Carrez, Serge; Dubost, Henri; Bourguignon, Bernard


    Interaction of CO adsorbed on Pt(111) with electrons and phonons is studied experimentally by means of a pump-probe experiment where CO is probed by IR+visible sum frequency generation under a pump laser intensity that allows photodesorption. Vibrational spectra of CO internal stretch are obtained as a function of pump-probe delay. A two-temperature and anharmonic coupling model is used to extract from the spectra the real time variations of CO peak frequency and dephasing time. The main conclusions are the following: (i) The CO stretch is perturbed by two low-frequency modes, assigned to frustrated rotation and frustrated translation. (ii) The frustrated rotation is directly coupled to electrons photoexcited in Pt(111) by the pump laser. (iii) There is no evidence of Pt-CO stretch excitation in the spectra. The implications for the photodesorption dynamics are discussed.

  10. Infrared absorption spectra of gaseous HD. II. Collision-induced fundamental band of HD in HD--Ne and HD--Ar mixtures at room temperature

    International Nuclear Information System (INIS)

    Prasad, R.D.G.; Reddy, S.P.


    The collision-induced infrared absorption spectra of the fundamental band of HD in binary mixtures of HD with Ne and Ar at room temperature have been studied with an absorption path length of 105.2 cm for different base densities of HD in the range 8--20 amagat and a number of total gas densities up to 175 amagat. The observed features of the profiles of the enhancement of absorption in these mixtures resemble closely those of the corresponding profiles of the fundamental band of H 2 in binary mixtures with Ne and Ar. The binary absorption coefficients of the band obtained from the measured integrated intensities are (1.84 +- 0.06) x 10 -35 and (4.41 +- 0.06) x 10 -35 cm 6 s -1 for HD--Ne and HD--Ar, respectively. The characteristic half-width parameters, delta/subd/ and delta/subc/ of the overlap transitions and delta/subq/ (and delta/subq//sub prime/) of the quadrupolar transitions, are obtained from an analysis of the profiles of the enhancement of absorption in both these mixtures. The quantity delta/subc/ which is the half-width of the intercollisional interference dip of the Q branch increases with the density of the perturbing gas Ne or Ar, and for HD--Ne it varies in a manner similar to that for HD--He as described in Paper I of this series

  11. FT-IR spectroscopic studies of protein secondary structures for breast cancer diagnosis

    International Nuclear Information System (INIS)

    Karamancheva, I; Simonova, D.; Milev, A.


    Full text: Roughly 14 million new cancer cases and 8 million cancer deaths have occurred worldwide in 2012. At least 30 % of all cancer cases and 40 % of the cancer deaths should be avoided by improving the early detection. Fourier transform infrared (FT-IR) spectroscopy has shown many advantages as a tool for the detection of cancer over the traditional methods such as histopathological analysis, X-ray transmission, ultrasonic and computer tomography techniques. With the aim to establish the FT-IR spectroscopy as an alternative method for the diagnosis of human cancers, we have made several studies to examine in details the spectroscopic properties of normal and carcinomatous tissues. Human breast tissues were obtained immediately after surgical breast resection with the informed patient's consent. In our studies we made extensive use of Fourier self-deconvolution, second-order derivatization, difference spectra, curve-fitting procedures and quantitative determinations according to Beer's law. Cancer is a multi-step process. Characteristic differences in both the frequencies and the intensity ratios of several bands have been revealed. Considerable differences have been found in the spectral patterns. The most important and informative region in the mid-IR for determination of protein secondary structure is the amide I and amide II region. The bands between 1730 and 1600 cm -1 are highly sensitive to conformational changes. Considerable changes were observed in the A1735/A1652 absorbance ratio, which provides a measure for the content of a- helix and P-sheet domains. Our investigations have shown that the major biomarker peaks are in the amide I and amide II regions. In the so called 'fingerprint region' many molecular constituents such as lipids, phospholipids, proteins, DNA and RNA, carbohydrates and metabolites may overlap and the quantitative interpretation is impossible. The spectrum may therefore reflect only the average biochemical composition.; key words

  12. Iš lietuvių kalbos žodžių istorijos: I. Lie. gáirė; II. Lie. tóbulas, tóbūlas

    Directory of Open Access Journals (Sweden)

    Birutė Kabašinskaitė


    Full Text Available AUS DER LITAUISCHEN WORTGESCHICHTE: I. Lit. gáirė. II. Lit. tóbulas, tóbūlasZusammenfassung1. Lit. gáirė ‘Zugluft; zugiger Ort’, gairùs ‘zugig’ haben, wie bisher übersehen wurde, eine Entsprechung in air. gaith, mir. gaíth, goíth, nir. gaoth f. ‘Wind’ < urkelt. *gai̯tā-. Die Grundlage der litauischen Wörter bildet ein Adjektiv *gaĩra-s ‘zugig’, das in nlit. gairùs fortlebt. Vom Adjektiv *gairas ‘zugig’ wurde mit dem Suffix -ē in Kombination mit Métatonie rude gáirė (1 als Abstraktum ‘Zugig-Sein, das dem-Zugwind-ausgesetzt-Sein’ abgeleitet. Diese Bedeutung bildet den Ausgang für eine weitere semantische Entwicklung, deren Ergebnis etwa in folgender Weise aufzufächern ist: 1. ‘Durchzug, Luftzug, Zugwind’; 2. ‘ein dem Wind ausgesetzter Ort, ein vom Wind durchwehter Ort, zugiger Ort’; 2a. ‘hochgelegener Ort, Erhebung im Gelände’; 3. ‘etwas vom Wind Bewegtes, etwas im Wind Flatterndes, das die Windrichtung anzeigt, Wetterfahne, Windfahne, Windzeiger’; 3a. ‘eine in den Boden gesteckte Stange mit einer Wetterfahne’; 3b. ‘in den Boden gesteckte Stange zur Stütze sich in die Höhe rankender Pflanzen’; 3c. ‘(allgemein Kennzeichen, Merkmal, Markierungszeichen’. Die im Litauischen zu beobachtende Bedeutungsentwicklung läßt es möglich erscheinen, gr. χαίτη ‘frei herabwallendes Haar, fliegendes Haupthaar (von Menschen; Mähne (von Pferden’ als ‘das im Wind flatternde (Haar’ mit kelt. *gai̯tā- ‘Wind’ unter einem urindogermanischen Ansatz *ghái̯-tah2- (oder *ghh2ái̯-tah2- zu vereinen. Für das Litauische wäre dann von einem Adjektiv *gha i̯-ro- auszugehen.2. Die Herkunft von lit. tóbulas, tóbūlas kann auf zwei verschiedene Weisen erklärt werden. Bei beiden Deutungen ergibt sich die Schwierigkeit, daß mit nicht belegtem (wohl aber mit als möglicherweise vorhanden anzunehmendem Material zu argumentieren ist. Ein Vorteil der ersten Erkl

  13. PCA: Principal Component Analysis for spectra modeling (United States)

    Hurley, Peter D.; Oliver, Seb; Farrah, Duncan; Wang, Lingyu; Efstathiou, Andreas


    The mid-infrared spectra of ultraluminous infrared galaxies (ULIRGs) contain a variety of spectral features that can be used as diagnostics to characterize the spectra. However, such diagnostics are biased by our prior prejudices on the origin of the features. Moreover, by using only part of the spectrum they do not utilize the full information content of the spectra. Blind statistical techniques such as principal component analysis (PCA) consider the whole spectrum, find correlated features and separate them out into distinct components. This code, written in IDL, classifies principal components of IRS spectra to define a new classification scheme using 5D Gaussian mixtures modelling. The five PCs and average spectra for the four classifications to classify objects are made available with the code.

  14. Cold, Gas-Phase UV and IR Spectroscopy of Protonated Leucine Enkephalin and its Analogues (United States)

    Burke, Nicole L.; Redwine, James; Dean, Jacob C.; McLuckey, Scott A.; Zwier, Timothy S.


    The conformational preferences of peptide backbones and the resulting hydrogen bonding patterns provide critical biochemical information regarding the structure-function relationship of peptides and proteins. The spectroscopic study of cryogenically-cooled peptide ions in a mass spectrometer probes these H-bonding arrangements and provides information regarding the influence of a charge site. Leucine enkephalin, a biologically active endogenous opiod peptide, has been extensively studied as a model peptide in mass spectrometry. This talk will present a study of the UV and IR spectroscopy of protonated leucine enkephalin [YGGFL+H]+ and two of its analogues: the sodiated [YGGFL+Na]+ and C-terminally methyl esterified [YGGFL-OMe+H]+ forms. All experiments were performed in a recently completed multi-stage mass spectrometer outfitted with a cryocooled ion trap. Ions are generated via nano-electrospray ionization and the analyte of interest is isolated in a linear ion trap. The analyte ions are trapped in a 22-pole ion trap held at 5 K by a closed cycle helium cryostat and interrogated via UV and IR lasers. Photofragments are trapped and isolated in a second LIT and mass analyzed. Double-resonance UV and IR methods were used to assign the conformation of [YGGFL+H]+, using the NH/OH stretch, Amide I, and Amide II regions of the infrared spectrum. The assigned structure contains a single backbone conformation at vibrational/rotational temperatures of 10 K held together with multiple H-bonds that self-solvate the NH3+ site. A "proton wire" between the N and C termini reinforces the H-bonding activity of the COO-H group to the F-L peptide bond, whose cleavage results in formation of the b4 ion, which is a prevalent, low-energy fragmentation pathway for [YGGFL+H]+. The reinforced H-bonding network in conjunction with the mobile proton theory may help explain the prevalence of the b4 pathway. In order to elucidate structural changes caused by modifying this H-bonding activity

  15. Artificial neural networks as a tool for identity confirmation of infrared spectra

    NARCIS (Netherlands)

    Visser T; Luinge HJ; LOC


    Onderzoek is uitgevoerd naar de bruikbaarheid van kunstmatige neurale netwerken als criterium voor de identiteitsbevestiging van infrarood-(IR) spectra. Doel van het onderzoek is de identificatie van spectra met hoge ruisniveaus, verkregen met behulp van gecombineeerde gaschromatografie (GC)IR

  16. IR Spectroscopy. An introduction

    International Nuclear Information System (INIS)

    Guenzler, H.; Gremlich, H.U.


    The following topics are dealt with: absorption and molecular design, spectrometers, sample preparation, qualitative spectral interpretation and assertions, near-infrared and far-infrared spectroscopy, reference spectra and expert systems

  17. Spectroscopic and DFT studies of flurbiprofen as dimer and its Cu(II) and Hg(II) complexes (United States)

    Sagdinc, Seda; Pir, Hacer


    The vibrational study in the solid state of flurbiprofen and its Cu(II) and Hg(II) complexes was performed by IR and Raman spectroscopy. The changes observed between the IR and Raman spectra of the ligand and of the complexes allowed us to establish the coordination mode of the metal in both complexes. The comparative vibrational analysis of the free ligand and its complexes gave evidence that flurbiprofen binds metal (II) through the carboxylate oxygen. The fully optimized equilibrium structure of flurbiprofen and its metal complexes was obtained by density functional B3LYP method by using LanL2DZ and 6-31 G(d,p) basis sets. The harmonic vibrational frequencies, infrared intensities and Raman scattering activities of flurbiprofen were calculated by density functional B3LYP methods by using 6-31G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The electronic properties of the free molecule and its complexes were also performed at B3LYP/6-31G(d,p) level of theory. Detailed interpretations of the infrared and Raman spectra of flurbiprofen are reported. The UV-vis spectra of flurbiprofen and its metal complexes were also investigated in organic solvents.

  18. Synthesis and characterization of nickel(II), cobalt(II), copper(II), manganese(II), zinc(II), zirconium(IV), dioxouranium(VI) and dioxomolybdenum(VI) complexes of a new Schiff base derived from salicylaldehyde and 5-methylpyrazole-3-carbohydrazide

    International Nuclear Information System (INIS)

    Syamal, A.; Maurya, M.R.


    Synthesis of a new Schiff base derived from salicylaldehyde and 5-methylpyrazole-3-carbohydrazide, and its coordination compounds with nickel(II), cobalt(II), copper(II), manganese(II), zinc(II), zirconium(IV), dioxouranium(VI) and dioxomolybdenum(VI) are described. The ligand and the complexes have been characterized on the basis of analytical, conductance, molecular weight, i.r., electronic and n.m.r. spectra and magnetic susceptibility measurements. The stoichiometries of the complexes are represented as NiL . 3H 2 O, CoL . 2H 2 O, CuL, MnL . 2H 2 O, ZnL . H 2 O, Zr(OH) 2 (LH) 2 , Zr(OH) 2 L . 2MeOH, UO 2 L . MeOH and MoO 2 L . MeOH (where LH 2 =Schiff base). The copper(II) complex shows a subnormal magnetic moment due to antiferromagnetic exchange interaction while the nickel(II), cobalt(II) and manganese(II) complexes show normal magnetic moments at room temperature. The i.r. and n.m.r. spectral studies show that the Schiff base behaves as a dibasic and tridentate ligand coordinating through the deprotonated phenolic oxygen, enolic oxygen and azomethine nitrogen. (orig.)


    Directory of Open Access Journals (Sweden)

    T. L. Rakitskaya


    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

  20. Synthesis and Characterization of 4-Benzyloxybenzaldehyde-4-methyl-3-thiosemicarbazone (Containing Sulphur and Nitrogen Donor Atoms and Its Cd(II Complex

    Directory of Open Access Journals (Sweden)

    Lakshmi Narayana Suvarapu


    Full Text Available A chelating agent, 4-benzyloxybenzaldehyde-4-methyl-3-thiosemicarbazone (BBMTSC, containing sulphur and nitrogen donor atoms was synthesized and applied as a ligand for the chelation of Cd(II. Both the BBMTSC and its Cd(II complex were characterized by elemental analysis, UV-Vis absorption spectra, Fourier transform infrared spectroscopy (FT-IR, mass spectra, nuclear magnetic resonance spectroscopy (NMR, X-ray powder diffraction (XRD, and field emission scanning electron microscopy (FESEM. The FTIR spectra confirmed the formation of both BBMTSC and its Cd(II complex. XRD revealed the polycrystalline nature of the synthesized compounds. BBMTSC exhibited a flake-like micro-rod morphology, whereas the Cd(II complex had a flower-like nanorod structure.

  1. Part I. Analyzing the distribution of gas law questions in chemistry textbooks. Part II. Chlorine-35 NQR spectra of group 1 and silver dichloromethanesulfonates (United States)

    Gillette, Gabriel

    Part I. Two studies involving the gas law questions in eight high school and Advanced Placement/college chemistry textbooks were performed using loglinear analysis to look for associations among six variables. These variables included Bloom's Taxonomy (higher-order, lower-order), Book Type (high school, college), Question Format (multiple-choice, problem, short answer), Question Placement (in-chapter, end-of-chapter, test bank), Representation (macroscopic, microscopic, symbolic), and Arkansas Science Standard (conceptual, mathematical; gas laws, pressure conversion, stoichiometry). The first study, involving the conceptual gas law questions, found the Book Type and Question Placement variables had the biggest impact, each appearing in 5 of the 11 significant associations. The second study, involving the mathematical gas law questions, found the Question Placement had the biggest impact, appearing in 7 of the 11 significant associations, followed by Book Type and the Arkansas Science Standard variables, which appeared in 5 of the 11 significant associations. These studies showed that compared to the high school books, college books have fewer multiple-choice questions (compared to short-answer and problem questions), fewer in-chapter questions (compared to end-of-chapter and test bank questions), fewer questions in the chapters and more questions at the end of the chapters and fewer multiple-choice questions in and at the end of the books and more multiple-choice questions in the test banks. Part II. The dichloromethanesulfonate salts of several +1 charged cations, M+Cl2CHSO3 - (M = Li, Na, K, Rb Ag, Cs Tl) were synthesized and studied by 35Cl nuclear quadrupole resonance (NQR). Dichloromethanesulfonic acid was prepared by the methanolysis of dichloromethanesulfonyl chloride, which was neutralized with the metal carbonates to produce the corresponding metal dichloromethanesulfonate salts. This study completed the NQR investigation of the family of chloroacetates

  2. IRAS low-resolution spectra of galaxies

    International Nuclear Information System (INIS)

    Cohen, M.; Volk, K.


    The spectra of external galaxies are selected and extracted from the IRAS LRS database. Twenty-one objects present viable spectra. One is a peculiar star-forming E-S0 galaxy. The remainder are all starburst or H II region galaxies. Their average spectrum demonstrates the importance of the PAH emission bands in the 8-23-micron region and reinforces the conclusion reached from ground-based spectra, that there is a strong correlation between the PAH bands and the starburst or H II region character of a galaxy. 32 refs

  3. Catalase-like activity studies of the manganese(II) adsorbed zeolites (United States)

    Ćiçek, Ekrem; Dede, Bülent


    Preparation of manganese(II) adsorbed on zeolite 3A, 4A, 5A. AW-300, ammonium Y zeolite, organophilic, molecular sieve and catalase-like enzyme activity of manganese(II) adsorbed zeolites are reported herein. Firstly zeolites are activated at 873 K for two hours before contact manganese(II) ions. In order to observe amount of adsorption, filtration process applied for the solution. The pure zeolites and manganese(II) adsorbed zeolites were analysed by FT-IR. As a result according to the FT-IR spectra, the incorporation of manganese(II) cation into the zeolite structure causes changes in the spectra. These changes are expected particularly in the pseudolattice bands connected with the presence of alumino and silicooxygen tetrahedral rings in the zeolite structure. Furthermore, the catalytic activities of the Mn(II) adsorbed zeolites for the disproportionation of hydrogen peroxide were investigated in the presence of imidazole. The Mn(II) adsorbed zeolites display efficiency in the disproportion reactions of hydrogen peroxide, producing water and dioxygen in catalase-like activity.

  4. BOOTES-IR: near IR follow-up GRB observations by a robotic system

    International Nuclear Information System (INIS)

    Castro-Tirado, A.J.; Postrigo, A. de Ugarte; Jelinek, M.


    BOOTES-IR is the extension of the BOOTES experiment, which operates in Southern Spain since 1998, to the near IR (NIR). The goal is to follow up the early stage of the gamma ray burst (GRB) afterglow emission in the NIR, alike BOOTES does already at optical wavelengths. The scientific case that drives the BOOTES-IR performance is the study of GRBs with the support of spacecraft like INTEGRAL, SWIFT and GLAST. Given that the afterglow emission in both, the NIR and the optical, in the instances immediately following a GRB, is extremely bright (reached V = 8.9 in one case), it should be possible to detect this prompt emission at NIR wavelengths too. The combined observations by BOOTES-IR and BOOTES-1 and BOOTES-2 will allow for real time identification of trustworthy candidates to have a high redshift (z > 5). It is expected that, few minutes after a GRB, the IR magnitudes be H ∼ 7-10, hence very high quality spectra can be obtained for objects as far as z = 10 by larger instruments

  5. The synthesis and characterization of 1,2-dihydroxyimino-3,6-di-aza-8,9-O-iso-butylidene nonane and its complexes with Ni(II), Cu(II), Zn(II) and Cd(II)

    International Nuclear Information System (INIS)

    Canpolat, E.; Kaya, M.; Gorgulu, A.O.


    1,2-dihydroxyimino-3,6-di-aza-8,9-O-iso-butylidene nonane (H 2 L) was synthesized starting from 1,2-O-iso-butylidene-4-aza-6-amino hexane (RNH 2 ) and antichloroglyoxime. Ni(II) and Cu(II) complexes of H 2 L have a metal:ligand ratio 1:2 and the ligand coordinates through two N atoms, as do most of the vic-dioximes. However, Zn(II) and Cd(II) complexes of H 2 L have a metal: ligand ratio 1:1 and one chloride ion and one water molecule are also coordinated to the metal ion. Structures of the ligand and its transition-metal complexes are proposed, according to elemental analysis, IR, 13 C and 1 H NMR spectra, magnetic susceptibility measurements and thermogravimetric analyses (TGA). (author)

  6. Acquisition of Infrared Variable Angle Spectroscopic Ellipsometer (IR-VASE) (United States)


    biomaterials , and nanocomposites. Based on this base user group it is estimated that...Engineering; and Barbara Calcagno, Department of General Engineering) 5. The Role of Mechanical Stimulus on Collagen Expression During Bone Repair (Paul...Polymeric Biomaterials Laboratory Principal Investigator: Jorge Almodóvar, PhD - The IR spectra

  7. IR, Raman and SERS studies of methyl salicylate (United States)

    Varghese, Hema Tresa; Yohannan Panicker, C.; Philip, Daizy; Mannekutla, James R.; Inamdar, S. R.


    The IR and Raman spectra of methyl salicylate (MS) were recorded and analysed. Surface enhanced Raman scattering (SERS) spectrum was recorded in silver colloid. The vibrational wave numbers of the compound have been computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. SERS studies suggest a flat orientation of the molecule at the metal surface.

  8. IR spectral analysis for the diagnostics of crust earthquake precursors

    Directory of Open Access Journals (Sweden)

    R. M. Umarkhodgaev


    Full Text Available Some possible physical processes are analysed that cause, under the condition of additional ionisation in a pre-breakdown electric field, emissions in the infrared (IR interval. The atmospheric transparency region of the IR spectrum at wavelengths of 7–15 μm is taken into account. This transparency region corresponds to spectral lines of small atmospheric constituents like CH4, CO2, N2O, NO2, NO, and O3. The possible intensities of the IR emissions observable in laboratories and in nature are estimated. The acceleration process of the electrons in the pre-breakdown electrical field before its adhesion to the molecules is analyzed. For daytime conditions, modifications of the adsorption spectra of the scattered solar emissions are studied; for nighttime, variations of emission spectra may be used for the analysis.

  9. Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC (United States)

    Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle


    In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.

  10. Raman and IR-ATR spectroscopy studies of heteroepitaxial structures with a GaN:C top layer (United States)

    Cerqueira, M. F.; Vieira, L. G.; Alves, A.; Correia, R.; Huber, M.; Andreev, A.; Bonanni, A.; Vasilevskiy, M. I.


    This work, motivated by the technologically important task of determination of carbon dopant location in the GaN crystal lattice, employed Raman spectroscopy, with both resonant and non-resonant excitation, and infrared (IR) spectroscopy, in the attenuated total reflection (ATR) configuration, to study lattice vibration modes in a set of carbon-doped GaN (GaN:C) epilayers grown by metalorganic vapour phase epitaxy. We analyse Raman and IR-ATR spectra from the point of view of possible effects of the carbon doping, namely: (i) local vibration mode of C atoms in the nitrogen sublattice (whose frequency we theoretically estimate as 768 cm-1 using an isotope defect model), and (ii) shift in the positions of longitudinal modes owing to the phonon-plasmon coupling. We find only indirect hints of the doping effect on the resonant Raman spectra. However, we show theoretically and confirm experimentally that the IR-ATR spectroscopy can be a much more sensitive tool for this purpose, at least for the considered structures. A weak perturbation of the dielectric function of GaN:C, caused by the substitutional carbon impurity, is shown to produce a measurable dip in the ATR reflectivity spectra at  ≈770 cm-1 for both p- and s-polarizations. Moreover, it influences a specific (guided-wave type) mode observed at  ≈737 cm-1, originating from the GaN layer, which appears in the narrow frequency window where the real parts of the two components of the dielectric tensor of the hexagonal crystal have opposite signs. This interpretation is supported by our modelling of the whole multilayer structure, using a transfer matrix formalism.

  11. New copper(II) complexes with dopamine hydrochloride and vanillymandelic acid: Spectroscopic and thermal characterization (United States)

    Mohamed, Gehad G.; Nour El-Dien, F. A.; El-Nahas, R. G.


    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. The Cu(II) chelates with coupled products of dopamine hydrochloride (DO.HCl) and vanillymandelic acid (VMA) with 4-aminoantipyrine (4-AAP) are prepared and characterized. Different physico-chemical techniques namely IR, magnetic and UV-vis spectra are used to investigate the structure of these chelates. Cu(II) forms 1:1 (Cu:DO) and 1:2 (Cu:VMA) chelates. DO behave as a uninegative tridentate ligand in binding to the Cu(II) ion while VMA behaves as a uninegative bidentate ligand. IR spectra show that the DO is coordinated to the Cu(II) ion in a tridentate manner with ONO donor sites of the phenolic- OH, -NH and carbonyl- O, while VMA is coordinated with OO donor sites of the phenolic- OH and -NH. Magnetic moment measurements reveal the presence of Cu(II) chelates in octahedral and square planar geometries with DO and VMA, respectively. The thermal decomposition of Cu(II) complexes is studied using thermogravimetric (TG) and differential thermal analysis (DTA) techniques. 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.

  12. IR and the Earth

    DEFF Research Database (Denmark)

    Corry, Olaf; Stevenson, Hayley


    , in the end, one finite interconnected space. Together these two starting points make for the basic conundrum of Inter- national Relations and the Earth: how does a divided world live on a single globe? This introduction first provides an overview of the recent rise of ‘the environment’ in international......, ‘what has the environment ever done for IR?’, before the plan for the rest of the book sketches the content and direction of the ensuing chapters that explore the problematique of International Relations and the Earth....

  13. Modeling and measurements of XRD spectra of extended solids under high pressure (United States)

    Batyrev, I. G.; Coleman, S. P.; Stavrou, E.; Zaug, J. M.; Ciezak-Jenkins, J. A.


    We present results of evolutionary simulations based on density functional calculations of various extended solids: N-Si and N-H using variable and fixed concentration methods of USPEX. Predicted from the evolutionary simulations structures were analyzed in terms of thermo-dynamical stability and agreement with experimental X-ray diffraction spectra. Stability of the predicted system was estimated from convex-hull plots. X-ray diffraction spectra were calculated using a virtual diffraction algorithm which computes kinematic diffraction intensity in three-dimensional reciprocal space before being reduced to a two-theta line profile. Calculations of thousands of XRD spectra were used to search for a structure of extended solids at certain pressures with best fits to experimental data according to experimental XRD peak position, peak intensity and theoretically calculated enthalpy. Comparison of Raman and IR spectra calculated for best fitted structures with available experimental data shows reasonable agreement for certain vibration modes. Part of this work was performed by LLNL, Contract DE-AC52-07NA27344. We thank the Joint DoD / DOE Munitions Technology Development Program, the HE C-II research program at LLNL and Advanced Light Source, supported by BES DOE, Contract No. DE-AC02-05CH112.

  14. Infrared spectra of interstellar deuteronated PAHs (United States)

    Buragohain, Mridusmita; Pathak, Amit; Sarre, Peter


    Polycyclic Aromatic Hydrocarbon (PAH) molecules have emerged as a potential constituent of the ISM that emit strong features at 3.3, 6.2, 7.7, 8.6, 11.2 and 12.7 μm with weaker and blended features in the 3-20μm region. These features are proposed to arise from the vibrational relaxation of PAH molecules on absorption of background UV photons (Tielens 2008). These IR features have been observed towards almost all types of astronomical objects; say H II regions, photodissociation regions, reflection nebulae, planetary nebulae, young star forming regions, external galaxies, etc. A recent observation has proposed that interstellar PAHs are major reservoir for interstellar deuterium (D) (Peeters et al. 2004). According to the `deuterium depletion model' as suggested by Draine (2006), some of the Ds formed in the big bang are depleted in PAHs, which can account for the present value of D/H in the ISM. Hence, study of deuterated PAHs (PADs) is essential in order to measure D/H in the ISM.In this work, we consider another probable category of the large PAH family, i.e. Deuteronated PAHs (DPAH+). Onaka et al. have proposed a D/H ratio which is an order of magnitude smaller than the proposed value of D/H by Draine suggesting that if Ds are depleted in PAHs, they might be accommodated in large PAHs (Onaka et al. 2014). This work reports a `Density Functional Theory' calculation of large deuteronated PAHs (coronene, ovalene, circumcoronene and circumcircumcoronene) to determine the expected region of emission features and to find a D/H ratio that is comparable to the observational results. We present a detailed analysis of the IR spectra of these molecules and discuss the possible astrophysical implications.ReferencesDraine B. T. 2006, in ASP Conf. Ser. 348, Proc. Astrophysics in the Far Ultraviolet: Five Years of Discovery with FUSE, ed. G. Sonneborn, H. Moos, B-G Andersson (San Francisco, CA:ASP) 58Onaka T., Mori T. I., Sakon I., Ohsawa R., Kaneda H., Okada Y., Tanaka M

  15. Visible-IR and Raman micro-spectroscopic investigation of three Itokawa particles collected by Hayabusa (United States)

    Brunetto, R.; Bonal, L.; Beck, P.; Dartois, E.; Dionnet, Z.; Djouadi, Z.; Füri, E.; Kakazu, Y.; Oudayer, P.; Quirico, E.; Engrand, C.


    HAYABUSA grains offer a unique perspective to better understand the link between asteroids and cosmomaterials available in the laboratory and to get an insight on the early stages of surface space weathering. The scientific objectives of our consortium are threefold: (i) the characterization of asteroidal surface processes (e.g., space weathering alteration); (ii) the assessment of parent-body alteration processes; (iii) the search for a possible association between S-type asteroids and micrometeorites. To this aim, our strategy is based on a combination of analytical techniques. Here we report a first series of results obtained through Visible-Infrared and Raman spectroscopy of three Itokawa particles (RA-QD02-0163, -0174, and -0213) collected by the Hayabusa spacecraft and provided by JAXA for our consortium. In a first step, our main objective was to collect maximum information without altering the particles. Reported results were thus obtained on the raw particles, both (i) in their original containers, and (ii) deposited on diamond windows. Raman and IR confocal spectra were acquired at the SMIS beamline of the French national synchrotron facility SOLEIL and at the Lyon Raman national facility using spots of 2 μ m for the Raman, and 10--20 μ m for the IR analyses. Point analyses and automatic mapping were performed. Analytical parameters (e.g., laser power on the sample) were optimized to prevent any damage. Diffuse reflectance spectra (i=45°, e=0°) in the visible and near-IR wavelengths were obtained with an IAS-CSNSM in-home system coupling a fiber spectrometer to an optical microscope, providing a 20-μ m spot on sample. In the case of particle -0163, Raman and IR results reveal a heterogeneous mixing of minerals, mostly olivine (Fo76), and Ca-rich (En50, Wo50) and Ca-poor (En85) pyroxenes. The modal distribution of these minerals is determined based on the spectral maps. The mineral compositions of -0163 are consistent with those previously reported on

  16. Detailed IR aperture measurements

    CERN Document Server

    Bruce, Roderik; Garcia Morales, Hector; Giovannozzi, Massimo; Hermes, Pascal Dominik; Mirarchi, Daniele; Quaranta, Elena; Redaelli, Stefano; Rossi, Carlo; Skowronski, Piotr Krzysztof; Wretborn, Sven Joel; CERN. Geneva. ATS Department


    MD 1673 was carried out on October 5 2016, in order to investigate in more detail the available aperture in the LHC high-luminosity insertions at 6.5 TeV and β∗=40 cm. Previous aperture measurements in 2016 during commissioning had shown that the available aperture is at the edge of protection, and that the aperture bottleneck at β∗=40 cm in certain cases is found in the separation plane instead of in the crossing plane. Furthermore, the bottlenecks were consistently found in close to the upstream end of Q3 on the side of the incoming beam, and not in Q2 on the outgoing beam as expected from calculations. Therefore, this MD aimed at measuring IR1 and IR5 separately (at 6.5 TeV and β∗=40 cm, for 185 µrad half crossing angle), to further localize the bottlenecks longitudinally using newly installed BLMs, investigate the difference in aperture between Q2 and Q3, and to see if any aperture can be gained using special orbit bumps.

  17. Synthesis, Spectral and Antimicrobial Studies of Some Co(II, Ni(II and Cu(II Complexes Containing 2-Thiophenecarboxaldehyde Moiety

    Directory of Open Access Journals (Sweden)

    A. P. Mishra


    Full Text Available Some new Schiff base metal complexes of Co(II, Ni(II and Cu(II derived from 3-chloro-4-fluoroaniline (HL1 and 4-fluoroaniline (HL2 with 2-thiophenecarboxaldehyde have been synthesized and characterized by elemental analysis, FT-IR, FAB-mass, molar conductance, electronic spectra, ESR and magnetic susceptibility. The complexes exhibit coordination number 4 or 6. The complexes are colored and stable in air. Analytical data revealed that all the complexes exhibited 1:2 (metal: ligand ratio. FAB-mass data show degradation pattern of the complexes. The Schiff base and metal complexes show a good activity against the bacteria; B. subtilis, E. coli and S. aureus and fungi A. niger, A. flavus and C. albicans. The antimicrobial results also indicate that the metal complexes are better antimicrobial agents as compared to the Schiff bases.


    Energy Technology Data Exchange (ETDEWEB)

    Sanchez Almeida, J.; Morales-Luis, A. B. [Instituto de Astrofisica de Canarias, E-38205 La Laguna, Tenerife (Spain); Terlevich, R.; Terlevich, E. [Instituto Nacional de Astrofisica, Optica y Electronica, Tonantzintla, Puebla (Mexico); Cid Fernandes, R., E-mail:, E-mail:, E-mail:, E-mail:, E-mail: [Departamento de Fisica-CFM, Universidade Federal de Santa Catarina, P.O. Box 476, 88040-900 Florianopolis, SC (Brazil)


    We describe a simple step-by-step guide to qualitative interpretation of galaxy spectra. Rather than an alternative to existing automated tools, it is put forward as an instrument for quick-look analysis and for gaining physical insight when interpreting the outputs provided by automated tools. Though the recipe is for general application, it was developed for understanding the nature of the Automatic Spectroscopic K-means-based (ASK) template spectra. They resulted from the classification of all the galaxy spectra in the Sloan Digital Sky Survey data release 7, thus being a comprehensive representation of the galaxy spectra in the local universe. Using the recipe, we give a description of the properties of the gas and the stars that characterize the ASK classes, from those corresponding to passively evolving galaxies, to H II galaxies undergoing a galaxy-wide starburst. The qualitative analysis is found to be in excellent agreement with quantitative analyses of the same spectra. We compare the mean ages of the stellar populations with those inferred using the code STARLIGHT. We also examine the estimated gas-phase metallicity with the metallicities obtained using electron-temperature-based methods. A number of byproducts follow from the analysis. There is a tight correlation between the age of the stellar population and the metallicity of the gas, which is stronger than the correlations between galaxy mass and stellar age, and galaxy mass and gas metallicity. The galaxy spectra are known to follow a one-dimensional sequence, and we identify the luminosity-weighted mean stellar age as the affine parameter that describes the sequence. All ASK classes happen to have a significant fraction of old stars, although spectrum-wise they are outshined by the youngest populations. Old stars are metal-rich or metal-poor depending on whether they reside in passive galaxies or in star-forming galaxies.

  19. Characterization and identification of microorganisms by FT-IR microspectrometry (United States)

    Ngo-Thi, N. A.; Kirschner, C.; Naumann, D.


    We report on a novel FT-IR approach for microbial characterization/identification based on a light microscope coupled to an infrared spectrometer which offers the possibility to acquire IR-spectra of microcolonies containing only few hundred cells. Microcolony samples suitable for FT-IR microspectroscopic measurements were obtained by a replica technique with a stamping device that transfers spatially accurate cells of microcolonies growing on solid culture plates to a special, IR-transparent or reflecting stamping plate. High quality spectra could be recorded either by applying the transmission/absorbance or the reflectance/absorbance mode of the infrared microscope. Signal to noise ratios higher than 1000 were obtained for microcolonies as small as 40 μm in diameter. Reproducibility levels were established that allowed species and strain identification. The differentiation and classification capacity of the FT-IR microscopic technique was tested for different selected microorganisms. Cluster and factor analysis methods were used to evaluate the complex spectral data. Excellent discrimination between bacteria and yeasts, and at the same time Gram-negative and Gram-positive bacterial strains was obtained. Twenty-two selected strains of different species within the genus Staphylococcus were repetitively measured and could be grouped into correct species cluster. Moreover, the results indicated that the method allows also identifications at the subspecies level. Additionally, the new approach allowed spectral mapping analysis of single colonies which provided spatially resolved characterization of growth heterogeneity within complex microbial populations such as colonies.

  20. Organic Spectroscopy Laboratory: Utilizing IR and NMR in the Identification of an Unknown Substance (United States)

    Glagovich, Neil M.; Shine, Timothy D.


    A laboratory experiment that emphasizes the interpretation of both infrared (IR) and nuclear magnetic resonance (NMR) spectra in the elucidation of the structure of an unknown compound was developed. The method helps students determine [to the first power]H- and [to the thirteenth power]C-NMR spectra from the structures of compounds and to…

  1. Evaluation of hydrogen bond networks in cellulose Iβ and II crystals using density functional theory and Car-Parrinello molecular dynamics. (United States)

    Hayakawa, Daichi; Nishiyama, Yoshiharu; Mazeau, Karim; Ueda, Kazuyoshi


    Crystal models of cellulose Iβ and II, which contain various hydrogen bonding (HB) networks, were analyzed using density functional theory and Car-Parrinello molecular dynamics (CPMD) simulations. From the CPMD trajectories, the power spectra of the velocity correlation functions of hydroxyl groups involved in hydrogen bonds were calculated. For the Iβ allomorph, HB network A, which is dominant according to the neutron diffraction data, was stable, and the power spectrum represented the essential features of the experimental IR spectra. In contrast, network B, which is a minor structure, was unstable because its hydroxymethyl groups reoriented during the CPMD simulation, yielding a different crystal structure to that determined by experiments. For the II allomorph, a HB network A is proposed based on diffraction data, whereas molecular modeling identifies an alternative network B. Our simulations showed that the interaction energies of the cellulose II (B) model are slightly more favorable than model II(A). However, the evaluation of the free energy should be waited for the accurate determination from the energy point of view. For the IR calculation, cellulose II (B) model reproduces the spectra better than model II (A). Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. The IRS-1 signaling system. (United States)

    Myers, M G; Sun, X J; White, M F


    Insulin-receptor substrate 1 (IRS-1) is a principal substrate of the receptor tyrosine kinase for insulin and insulin-like growth factor 1, and a substrate for a tyrosine kinase activated by interleukin 4. IRS-1 undergoes multisite tyrosine phosphorylation and mediates downstream signals by 'docking' various proteins that contain Src homology 2 domains. IRS-1 appears to be a unique molecule; however, 4PS, a protein found mainly in hemopoietic cells, may represent another member of this family.

  3. Constraining the Volatile Composition and Coma Photochemistry in Jupiter Family Comet 41P/Tuttle-Giacobini-Kresak with High Resolution IR and Optical Spectroscopy (United States)

    McKay, Adam; DiSanti, Michael; Cochran, Anita; Dello Russo, Neil; Bonev, Boncho; Vervack, Ronald; Gibb, Erika; Roth, Nathan; Kawakita, Hideyo


    Over the past 20 years optical and IR spectroscopy of cometary comae has expanded our understanding both of cometary volatile composition and coma photochemistry. However, these observations tend to be biased towards Nearly Isotropic Comets (NIC'S) from the Oort Cloud, rather than the generally fainter and less active Jupiter Family Comets (JFC's) that are thought to originate from the Scattered Disk. However, early 2017 provided a rare opportunity to study several JFC's. We present preliminary results from IR and optical spectroscopy of JFC 41P/Tuttle-Giacobini-Kresak obtained during its 2017 apparition. IR spectra were obtained with the NIRSPEC instrument on Keck II and the new iSHELL spectrograph on NASA IRTF. High spectral resolution optical spectra were obtained with the Tull Coude spectrograph on the 2.7-meter Harlan J. Smith Telescope at McDonald Observatory. We will discuss mixing ratios of HCN, NH3, C2H6, C2H2, H2CO, and CH3OH compared to H2O and compare these to previous observations of comets. Preliminary results from the NIRSPEC observations indicate that 41P has typical C2H2 and HCN abundances compared to other JFC's, while the C2H6 abundance is similar to that of NIC's, but is enriched compared to other JFC's. H2CO appears to be heavily depleted in 41P. Analysis of the iSHELL spectra is underway and we will include results from these observations, which complement those from NIRSPEC and extend the scope or our compositional study by measuring additional molecules. We will also present abundances for CN, C2, NH2, C3, and CH obtained from the optical spectra and discuss the implications for the coma photochemistry.This work is supported by the NASA Postdoctoral Program, administered by the Universities Space Research Association, with additional funding from the NSF and NASA PAST.

  4. Synthesis, structural, antibacterial and spectral studies of Co (II) complexes with salicylaldehyde and p-chloro-benzaldehyde 4-phenyl thiosemicarbazone

    International Nuclear Information System (INIS)

    Nur Nadia Dzulkifli; Yang Farina; Ibrahim Baba; Nazlina Ibrahim


    The Co(II) complexes derived from salicylaldehyde 4-phenyl thiosemicarbazone; SaOHtsc, p-chlorobenzaldehyde 4-phenyl thiosemicarbazone; ph-HClbtsc is reported and characterized based on elemental analysis, IR, magnetic susceptibility measurement, 1 H and 13 C NMR spectra. The Co(II) complexes have the molecular formula CoL 2 where the ligand corresponding to SaOHtsc and ph-HClbtsc. The elemental analysis for the ligands and complexes were in a good agreement with the theoretical values. The ligands coordinate to metal ions in different ways which is through mono negative bidentate or di negative tridentate. The magnetic susceptibility measurements showed that the CoL 2 complexes with ligand SaOHtsc are diamagnetic thus making this complexes suitable for NMR studies. The signals at the 10.04 ppm were assigned to N 2 H in the 1 H-NMR spectra of the free ligands was absent in the spectra of the complexes due to the deprotonation of the N 2 H and coordination to the metal centres. The absence of the band in IR spectrum which is assigned to v(N 2 -H) in the spectra of CoL 2 complexes is due to the deprotonation of the ligands upon complexation through azomethine nitrogen and thionic sulphur atom to metal ion. The thiosemicarbazones and its Co(II) complexes showed moderate inhibitory against bacteria Bacillus Subtilis, Staphylococcus Epidermis, Escherichia Coli and Proteus Mirabilis in 10 μg/ disc. (author)

  5. Synthesis, spectroscopic characterization and antimicrobial activity evaluation of new tridentate Schiff bases and their Co(II complexes

    Directory of Open Access Journals (Sweden)

    Ganesh More


    Full Text Available A series of Schiff base tridentate ligands and their respective Co(II complexes have been synthesized and characterized by elemental analysis, magnetic susceptibility, IR, NMR and UV–Visible spectra, thermal studies. The IR spectral data suggested that all the ligands acted as monobasic tridentate towards central Co(II ion with an ONO donor atoms sequentially. Analytical data and magnetic susceptibility revealed 1:2 metal to ligand stoichiometry and octahedral geometry for all Co(II complexes. All the prepared compounds were also screened for antimicrobial activity against 5 ESBL (Extended Spectrum β-lactamase and 5 MBL (Metallo β-lactamase producing uropathogens and for antitubercular activity against Mycobacterium tuberculosis (H37Rv strain. Keywords: Schiff base, Antitubercular, Antimicrobial, ESBL, MBL, Metal complex, o-hydroxyl aldehyde, Aminothiophene

  6. Copper(II) and palladium(II) complexes with tridentate NSO donor Schiff base ligand: Synthesis, characterization and structures (United States)

    Kumar, Sujit Baran; Solanki, Ankita; Kundu, Suman


    Mononuclear copper(II) complex [CuL2] and palladium(II) complexes [Pd(X)L] where X = benzoate(bz) or salicylate(sal) and HL = 2-(methylthio)phenylimino)methyl)phenol, a Schiff base ligand with NSO coordination sites have been synthesized and characterized by microanalyses, IR, UV-Visible spectra, conductivity measurement and magnetic studies. Crystal structures of all the complexes have been solved by single crystal X-ray diffraction studies and showed that there are two molecules in a unit cell in the [CuL2] complex - one molecule has square planar geometry whereas second molecule has distorted square pyramidal geometry and palladium(II) complexes have distorted square planar geometry.

  7. Differentiation of Candida albicans, Candida glabrata, and Candida krusei by FT-IR and chemometrics by CHROMagar™ Candida. (United States)

    Wohlmeister, Denise; Vianna, Débora Renz Barreto; Helfer, Virginia Etges; Calil, Luciane Noal; Buffon, Andréia; Fuentefria, Alexandre Meneghello; Corbellini, Valeriano Antonio; Pilger, Diogo André


    Pathogenic Candida species are detected in clinical infections. CHROMagar™ is a phenotypical method used to identify Candida species, although it has limitations, which indicates the need for more sensitive and specific techniques. Infrared Spectroscopy (FT-IR) is an analytical vibrational technique used to identify patterns of metabolic fingerprint of biological matrixes, particularly whole microbial cell systems as Candida sp. in association of classificatory chemometrics algorithms. On the other hand, Soft Independent Modeling by Class Analogy (SIMCA) is one of the typical algorithms still little employed in microbiological classification. This study demonstrates the applicability of the FT-IR-technique by specular reflectance associated with SIMCA to discriminate Candida species isolated from vaginal discharges and grown on CHROMagar™. The differences in spectra of C. albicans, C. glabrata and C. krusei were suitable for use in the discrimination of these species, which was observed by PCA. Then, a SIMCA model was constructed with standard samples of three species and using the spectral region of 1792-1561cm -1 . All samples (n=48) were properly classified based on the chromogenic method using CHROMagar™ Candida. In total, 93.4% (n=45) of the samples were correctly and unambiguously classified (Class I). Two samples of C. albicans were classified correctly, though these could have been C. glabrata (Class II). Also, one C. glabrata sample could have been classified as C. krusei (Class II). Concerning these three samples, one triplicate of each was included in Class II and two in Class I. Therefore, FT-IR associated with SIMCA can be used to identify samples of C. albicans, C. glabrata, and C. krusei grown in CHROMagar™ Candida aiming to improve clinical applications of this technique. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. IUE Archival Spectra of 31 Cygni

    Directory of Open Access Journals (Sweden)

    Young Woon Kang


    Full Text Available UV light curve of 31 Cygni has been made from the IUE high dispersion spectra. The depth of primary minimum of the light curve is 5.2 magnitudes because the B4 star's steep spectral gradient. The light curve has been analyzed by the method of Wilson and Devinney Differential Correction (WD. The radial velocities have been measured using the Mg II h lines. The spectroscopic elements have been determined by the method of WD. The change of the Mg II resonance doublet has been investigated based on the eight representative spectra taken at well distributed orbital phases.

  9. Structure and properties of hydrocarbon radical cations in low-temperature matrices as studied by a combination of EPR and IR spectroscopy

    International Nuclear Information System (INIS)

    Feldman, V.I.


    Use of IR spectroscopy (as a supplement to EPR) may provide new insight into the problem of analysis of structure and properties of organic radical cations. In this work, the results of combined EPR/IR studies of the formation, structure and properties of hydrocarbon radical cations in halocarbon and solid rare gas matrices are discussed. Both IR and EPR studies were carried out with matrix deposited samples irradiated with fast electrons at 15 or 77 K. IR spectroscopic data were found to be helpful in three aspects: (i) characterization of the conformation and association and molecule-matrix interactions of the parent molecules; (ii) identification of diamagnetic products of the reactions of radical cations in ground and excited states; (iii) determining the characteristics of vibrational spectra of the radical cations, which are of primary interest for analysis of chemical bonding and reactivity of the radical cations. The applications of the combined approach are illustrated with examples of studies of several alkenes in Freon matrices and alkanes in solid rare gas matrices. The matrix effects on trapping and degradation of radical cations were interpreted as the result of variations in matrix electronic characteristics (IP, polarizability) and molecule-matrix interactions. (au) 48 refs

  10. Solvent effects on the fluorescence and effective three-photon absorption of a Zn(II)-[meso-tetrakis(4-octyloxyphenyl)porphyrin (United States)

    Wan, Yong; Xue, Yuxiong; Sheng, Ning; Rui, Guanghao; Lv, Changgui; He, Jun; Gu, Bing; Cui, Yiping


    The fluorescence and effective three-photon absorption (3PA) properties of Zn(II)-[meso-tetrakis(4-octyloxyphenyl)porphyrin] (labeled Zn(II)-porphyrin) dissolved in three different polar solvents were systematically investigated. The electrochemical and photophysical properties of Zn(II)-porphyrin were investigated by 1H NMR spectra, IR spectra, mass spectroscopy, and electronic absorption spectra. The fluorescence emission of Zn(II)-porphyrin in three different solvents excited at the wavelengths of 420 nm (Soret band) and 550 nm (Q-band) were analyzed. By performing Z-scan experiments with femtosecond laser pulses at a wavelength of 800 nm, the effective 3PA process of Zn(II)-porphyrin in three different solvents was observed and the underlying mechanism was discussed in detail. It is found that the fluorescence spectra slightly depend on the polarity of the solvent. Interestingly, the effective 3PA properties of Zn(II)-porphyrin strongly depend on the solvent polarity. The lower the solvent polarity is, the larger effective 3PA cross-section is. Low polar solvents are beneficial to applications of Zn(II)-porphyrin in optical limiting, photodynamic therapy, etc.

  11. Bioinorganic Relevance of Some Cobalt(II Complexes with Thiophene-2-glyoxal Derived Schiff Bases

    Directory of Open Access Journals (Sweden)

    Prashant Singh


    Full Text Available Complexes of Co(II with two new Schiff bases TEAB [2-hydroxy-4-{[2-oxo-2-(thiophen-2-ylethylidene]amino}benzoic acid] and TEPC [N-[2-oxo-2-(thiophen-2-ylethylidene]pyridine-3-carboxamide] have been synthesized and characterized with the help of elemental analysis, magnetic, mass, 1H-NMR, 13C-NMR, IR and electronic spectral data. IR spectra manifest the coordination of the ligand to the metal ion through the carbonyl oxygen, azomethine nitrogen and thienyl sulphur atoms. With the help of electronic spectral data various ligand field parameters were also calculated. All these studies reveal the distorted octahedral Co(II complexes. Synthesized compounds have also been screened against some micro organisms viz, Escherichia coli, Proteus vulgaris, Aspergillus niger and Aspergillus flavus with the help of ‘filter paper disc’ technique. It has been observed that the antimicrobial activities of metal complexes are higher than that of the free ligand.

  12. FT-IR spectroscopy of lipoproteins—A comparative study (United States)

    Krilov, Dubravka; Balarin, Maja; Kosović, Marin; Gamulin, Ozren; Brnjas-Kraljević, Jasminka


    FT-IR spectra, in the frequency region 4000-600 cm -1, of four major lipoprotein classes: very low density lipoprotein (VLDL), low density lipoprotein (LDL) and two subclasses of high density lipoproteins (HDL 2 and HDL 3) were analyzed to obtain their detailed spectral characterization. Information about the protein domain of particle was obtained from the analysis of amide I band. The procedure of decomposition and curve fitting of this band confirms the data already known about the secondary structure of two different apolipoproteins: apo A-I in HDL 2 and HDL 3 and apo B-100 in LDL and VLDL. For information about the lipid composition and packing of the particular lipoprotein the well expressed lipid bands in the spectra were analyzed. Characterization of spectral details in the FT-IR spectrum of natural lipoprotein is necessary to study the influence of external compounds on its structure.

  13. Molecular orbital calculations of the unpaired electron distribution and electric field gradients in divalent paramagnetic Ir complexes

    International Nuclear Information System (INIS)

    Nogueira, S.R.; Vugman, N.V.; Guenzburger, D.


    Semi-empirical Molecular Orbital calculations were performed for the paramagnetic complex ions [Ir(CN) 5 ] 3- , [Ir(CN) 5 Cl] 4- and [Ir(CN) 4 Cl 2 ] 4- . Energy levels schemes and Mulliken-type populations were obtained. The distribution of the unpaired spin over the atoms in the complexes was derived, and compared to data obtained from Electron Paramagnetic Resonance spectra with the aid of a Ligand Field model. The electric field gradients at the Ir nucleus were calculated and compared to experiment. The results are discussed in terms of the chemical bonds formed by Ir and the ligands. (author) [pt

  14. IR reflectance spectroscopy of carbon dioxide clathrate hydrates. Implications for Saturn's icy moons. (United States)

    Oancea, A.; Grasset, O.; Le Menn, E.; Bezacier, L.; Bollengier, O.; Le Mouélic, S.; Tobie, G.


    A CO2 spectral band was discovered by VIMS on the Saturn's satellites Dione, Hyperion, Iapetus and Phoebe [1]. The band position on the three first satellites corresponds to CO2 trapped in a complex material, but no indication exists whether this latter is water ice or some mineral or complex organic compound [1]. On Phoebe, the CO2 spectral band is consistent with solid CO2 or CO2 molecules trapped in the small cages of a clathrate hydrate structure [2]. It is thought that clathrate hydrates could play a significant role in the chemistry of the solar nebula [3] and in the physical evolution of astrophysical objects [4]. But so far, no clathrate hydrate structure has been observed in astrophysical environments. Moreover, identification of molecules trapped in a clathrate hydrate structure is extremely difficult because of the strong IR vibration modes of the water ice matrix. In this work, experimental IR reflectance spectra for CO2 clathrate hydrates are studied on grains and films. Clathrates are synthesized in a high pressure autoclave at low temperatures. IR spectral analysis is made with a low pressure and low temperature cryostat. These experimental conditions - 80 spectrum will be presented. A comparison between the absorption bands of CO2 clathrate hydrates obtained in our lab and CO2 absorption bands as detected by VIMS on the icy satellites of Saturn will be shown. This experimental work confirms that VIMS data are not consistent with the presence of structure I CO2 clathrate hydrates on the surface of the icy moons. Possibility of having metastable structure II still remains unsolved and will be discussed. [1] Dalton et al., Space Sci. Rev. 2010, 153 : 113-154. [2] Cruikshank D.P. et al, Icarus, 2010, 206: 561-572. [3] Mousis O. et al , Ap. J. 2009, 691: 1780-1786. [4] Choukroun M. et al, in Solar System Ices, edited by Castillo-Rogez, J. et al., 2011.

  15. Multichannel Dynamic Fourier-Transform IR Spectrometer (United States)

    Balashov, A. A.; Vaguine, V. A.; Golyak, Il. S.; Morozov, A. N.; Khorokhorin, A. I.


    A design of a multichannel continuous scan Fourier-transform IR spectrometer for simultaneous recording and analysis of the spectral characteristics of several objects is proposed. For implementing the design, a multi-probe fiber is used, constructed from several optical fibers connected into a single optical connector and attached at the output of the interferometer. The Fourier-transform spectrometer is used as a signal modulator. Each fiber is individually mated with an investigated sample and a dedicated radiation detector. For the developed system, the radiation intensity of the spectrometer is calculated from the condition of the minimum spectral resolution and parameters of the optical fibers. Using the proposed design, emission spectra of a gas-discharge neon lamp have been recorded using a single fiber 1 mm in diameter with a numerical aperture NA = 0.22.

  16. New complexes of Co(II, Ni(II, Cu(II with Schiff base N,N’-bis-(3-methoxy-saliciliden-3,3’-dimethylbenzidine

    Directory of Open Access Journals (Sweden)

    Alan Ionela


    Full Text Available The new N,N’-bis-(3-methoxy-saliciliden-3,3’-dimetilbenzidine (H2L Schiff base and complexes with Co(II, Ni(II and Cu(II of type [M(HLCl(H2O] (M=Co(II, Cu(II [M2L(H2O4]X2 (M=Co(II, X=ClO4 and M=Cu(II, X=NO3 and [M2L(CH3COO2] (M=Co(II, Ni(II, Cu(II were synthesised. The ligand and complexes were characterized by elemental analysis, conductibility measurements, magnetic moments at room temperature, IR, NMR, UV-VIS-NIR, EPR spectra and thermogravimetric analysis. A molar ratio of 1:1 or 1:2 between ligand and metal was determined from the elemental analysis. Except for perchlorate complex that behave as electrolyte, the rest of complexes are non-electrolytes. The spectral data suggest a tetrahedral, pseudo-tetrahedral or square-planar stereochemistry respectively, data confirmed by magnetic behaviour of complexes. The antimicrobial tests indicate a fungicide effect both for ligand and complexes.

  17. Synthesis, Spectroscopy, Theoretical, and Electrochemical Studies of Zn(II, Cd(II, and Hg(II Azide and Thiocyanate Complexes of a New Symmetric Schiff-Base Ligand

    Directory of Open Access Journals (Sweden)

    Morteza Montazerozohori


    Full Text Available Synthesis of zinc(II/cadmium(II/mercury(II thiocyanate and azide complexes of a new bidentate Schiff-base ligand (L with general formula of MLX2 (M = Zn(II, Cd(II, and Hg(II in ethanol solution at room temperature is reported. The ligand and metal complexes were characterized by using ultraviolet-visible (UV-visible, Fourier transform infrared (FT-IR, 1H- and 13C-NMR spectroscopy and physical characterization, CHN analysis, and molar conductivity. 1H- and 13C-NMR spectra have been studied in DMSO-d6. The reasonable shifts of FT-IR and NMR spectral signals of the complexes with respect to the free ligand confirm well coordination of Schiff-base ligand and anions in an inner sphere coordination space. The conductivity measurements as well as spectral data indicated that the complexes are nonelectrolyte. Theoretical optimization on the structure of ligand and its complexes was performed at the Becke’s three-parameter hybrid functional (B3 with the nonlocal correlation of Lee-Yang-Parr (LYP level of theory with double-zeta valence (LANL2DZ basis set using GAUSSIAN 03 suite of program, and then some theoretical structural parameters such as bond lengths, bond angles, and torsion angles were obtained. Finally, electrochemical behavior of ligand and its complexes was investigated. Cyclic voltammograms of metal complexes showed considerable changes with respect to free ligand.

  18. Completely automated open-path FT-IR spectrometry. (United States)

    Griffiths, Peter R; Shao, Limin; Leytem, April B


    Atmospheric analysis by open-path Fourier-transform infrared (OP/FT-IR) spectrometry has been possible for over two decades but has not been widely used because of the limitations of the software of commercial instruments. In this paper, we describe the current state-of-the-art of the hardware and software that constitutes a contemporary OP/FT-IR spectrometer. We then describe advances that have been made in our laboratory that have enabled many of the limitations of this type of instrument to be overcome. These include not having to acquire a single-beam background spectrum that compensates for absorption features in the spectra of atmospheric water vapor and carbon dioxide. Instead, an easily measured "short path-length" background spectrum is used for calculation of each absorbance spectrum that is measured over a long path-length. To accomplish this goal, the algorithm used to calculate the concentrations of trace atmospheric molecules was changed from classical least-squares regression (CLS) to partial least-squares regression (PLS). For calibration, OP/FT-IR spectra are measured in pristine air over a wide variety of path-lengths, temperatures, and humidities, ratioed against a short-path background, and converted to absorbance; the reference spectrum of each analyte is then multiplied by randomly selected coefficients and added to these background spectra. Automatic baseline correction for small molecules with resolved rotational fine structure, such as ammonia and methane, is effected using wavelet transforms. A novel method of correcting for the effect of the nonlinear response of mercury cadmium telluride detectors is also incorporated. Finally, target factor analysis may be used to detect the onset of a given pollutant when its concentration exceeds a certain threshold. In this way, the concentration of atmospheric species has been obtained from OP/FT-IR spectra measured at intervals of 1 min over a period of many hours with no operator intervention.

  19. FT-IR microscopical analysis with synchrotron radiation: The microscope optics and system performance

    International Nuclear Information System (INIS)

    Reffner, J.A.; Martoglio, P.A.; Williams, G.P.


    When a Fourier transform infrared (FT-IR) microspectrometer was first interfaced with the National Synchrotron Light Source (NSLS) in September 1993, there was an instant realization that the performance at the diffraction limit had increased 40-100 times. The synchrotron source transformed the IR microspectrometer into a true IR microprobe, providing high-quality IR spectra for probe diameters at the diffraction limit. The combination of IR microspectroscopy and synchrotron radiation provides a powerful new tool for molecular spectroscopy. The ability to perform IR microspectroscopy with synchrotron radiation is still under development at Brookhaven National Laboratory, but several initial studies have been completed that demonstrate the broad-ranging applications of this technology and its potential for materials characterization

  20. FT-IR microscopical analysis with synchrotron radiation: The microscope optics and system performance

    Energy Technology Data Exchange (ETDEWEB)

    Reffner, J.A.; Martoglio, P.A. [Spectra-Tech, Inc., Shelton, CT (United States); Williams, G.P. [Brookhaven National Lab., Upton, NY (United States)


    When a Fourier transform infrared (FT-IR) microspectrometer was first interfaced with the National Synchrotron Light Source (NSLS) in September 1993, there was an instant realization that the performance at the diffraction limit had increased 40-100 times. The synchrotron source transformed the IR microspectrometer into a true IR microprobe, providing high-quality IR spectra for probe diameters at the diffraction limit. The combination of IR microspectroscopy and synchrotron radiation provides a powerful new tool for molecular spectroscopy. The ability to perform IR microspectroscopy with synchrotron radiation is still under development at Brookhaven National Laboratory, but several initial studies have been completed that demonstrate the broad-ranging applications of this technology and its potential for materials characterization.

  1. A Simple Approach to Distinguish Classic and Formaldehyde-Free Tannin Based Rigid Foams by ATR FT-IR

    Directory of Open Access Journals (Sweden)

    Gianluca Tondi


    Full Text Available Tannin based rigid foams (TBRFs have been produced with formaldehyde since 1994. Only recently several methods have been developed in order to produce these foams without using formaldehyde. TBRFs with and without formaldehyde are visually indistinguishable; therefore a method for determining the differences between these foams had to be found. The attenuated total reflectance infrared spectroscopy (ATR FT-IR investigation of the TBRFs presented in this paper allowed discrimination between the formaldehyde-containing (classic and formaldehyde-free TBRFs. The spectra of the formaldehyde-free TBRFs, indeed, present decreased band intensity related to the C–O stretching vibration of (i the methylol groups and (ii the furanic rings. This evidence served to prove the chemical difference between the two TBRFs and explained the slightly higher mechanical properties measured for the classic TBRFs.

  2. The laser desorption/laser ionization mass spectra of some methylated xanthines and the laser desorption of caffeine and theophylline from thin layer chromatography plates (United States)

    Rogers, Kevin; Milnes, John; Gormally, John


    Laser desorption/laser ionization time-of-flight mass spectra of caffeine, theophylline, theobromine and xanthine are reported. These mass spectra are compared with published spectra obtained using electron impact ionization. Mass spectra of caffeine and theophylline obtained by IR laser desorption from thin layer chromatography plates are also described. The laser desorption of materials from thin layer chromatography plates is discussed.

  3. Spectra of Graphs

    NARCIS (Netherlands)

    Brouwer, A.E.; Haemers, W.H.


    This book gives an elementary treatment of the basic material about graph spectra, both for ordinary, and Laplace and Seidel spectra. The text progresses systematically, by covering standard topics before presenting some new material on trees, strongly regular graphs, two-graphs, association

  4. Spectra of alkali atoms

    International Nuclear Information System (INIS)

    Santoso, Budi; Arumbinang, Haryono.


    Emission spectra of alkali atoms has been determined by using spectrometer at the ultraviolet to infra red waves range. The spectra emission can be obtained by absorption spectrophotometric analysis. Comparative evaluations between experimental data and data handbook obtained by spark method were also presented. (author tr.)

  5. Synthesis IR spectra and crystal structure of N-(4-bromophenyl)-1,1,1-trifluoroacetyl-acetonimine HN(C6H4Br)xC(Me)xCHxC(CF3)xO(HL) and its molecular complex with tungstene(4) oxotetrachloride WOCl4xHL

    International Nuclear Information System (INIS)

    Sergienko, V.S.; Ilyukhin, A.B.; Abramenko, V.L.


    Synthesis, IR spectroscopic and X-ray diffraction studies of compound HN(C 6 H 4 Br)xC(Me)xCHxC(CF 3 )xO(HL) (1) and of molecular complex WOCl 4 xHL(2) have been conducted. In 1 and 2 HL molecule exists in ketoamine tautomeric form (acid proton is localized at nitrogen atom). The results of 1 and 2 study are compared with literature data on structures of HL type molecules and Mo(6) molecular complexes with β-enaminevinylketone, as well as with the structure of chelate compound WOCl 3 L 1 , where L 1 - anion of N-phenylacetylacetonimine

  6. Pt(II) porphyrin modified TiO{sub 2} composites as photocatalysts for efficient 4-NP degradation

    Energy Technology Data Exchange (ETDEWEB)

    Mingyue, Duan [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xian, Shaanxi 710069 (China); Li Jun, E-mail: [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xian, Shaanxi 710069 (China); Min, Li [Datang Wujiang Gas Turbine Power Limited Liability Company, Jiangsu 215214 (China); Zengqi, Zhang; Chen, Wang [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xian, Shaanxi 710069 (China)


    Three Pt(II) porphyrins 5,10,15,20-tetra-[2 or 3 or 4-(3-phenoxy)propoxy]phenyl porphyrin]platinum(II) (1-3) were synthesized and characterized spectroscopically. The corresponding Pt(II) porphyrins-TiO{sub 2} composites were then prepared and characterized by means of FT-IR and diffused reflectance spectra, X-ray diffraction (XRD), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). The photocatalytic activity of Pt(II) porphyrins-TiO{sub 2} catalyst was investigated by testing the photodegradation of 4-nitrophenol (4-NP) in aqueous solution under irradiation with Xenon lamp. The results indicated that Pt(II) porphyrins greatly enhanced the photocatalytic efficiency of bare TiO{sub 2} in photodegrading the 4-NP, and the distinct space tropisms of peripheral substituents in meso-sites of porphyrin ring led to different results.


    Energy Technology Data Exchange (ETDEWEB)

    Pereira-Santaella, Miguel; Spinoglio, Luigi; Busquet, Gemma [Istituto di Astrofisica e Planetologia Spaziali, INAF, Via Fosso del Cavaliere 100, I-00133 Roma (Italy); Wilson, Christine D.; Schirm, Maximilien R. P. [Department of Physics and Astronomy, McMaster University, Hamilton, Ontario, L8S 4M1 (Canada); Glenn, Jason; Kamenetzky, Julia; Rangwala, Naseem [Center for Astrophysics and Space Astronomy, 389-UCB, University of Colorado, Boulder, CO 80303 (United States); Isaak, Kate G. [ESA Astrophysics Missions Division, ESTEC, P.O. Box 299, 2200 AG Noordwijk (Netherlands); Baes, Maarten [Sterrenkundig Observatorium, Universiteit Gent, Krijgslaan 281 S9, B-9000 Gent (Belgium); Barlow, Michael J. [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Boselli, Alessandro [Laboratoire d' Astrophysique de Marseille (LAM), Universite d' Aix-Marseille and CNRS, UMR7326, 38 rue F. Joliot-Curie, F-13388 Marseille Cedex 13 (France); Cooray, Asantha [Center for Cosmology, Department of Physics and Astronomy, University of California, Irvine, CA 92697 (United States); Cormier, Diane, E-mail: [Laboratoire AIM, CEA/DSM-CNRS-Universite Paris Diderot, Irfu/Service d' Astrophysique, CEA Saclay, F-91191 Gif-sur-Yvette (France)


    We present the submillimeter spectra from 450 to 1550 GHz of 11 nearby active galaxies observed with the SPIRE Fourier Transform Spectrometer (SPIRE/FTS) on board Herschel. We detect CO transitions from J{sub up} = 4 to 12, as well as the two [C I] fine structure lines at 492 and 809 GHz and the [N II]1461 GHz line. We used radiative transfer models to analyze the observed CO spectral line energy distributions. The FTS CO data were complemented with ground-based observations of the low-J CO lines. We found that the warm molecular gas traced by the mid-J CO transitions has similar physical conditions (n{sub H{sub 2}}{approx} 10{sup 3.2}-10{sup 3.9} cm{sup -3} and T{sub kin} {approx} 300-800 K) in most of our galaxies. Furthermore, we found that this warm gas is likely producing the mid-IR rotational H{sub 2} emission. We could not determine the specific heating mechanism of the warm gas, however, it is possibly related to the star formation activity in these galaxies. Our modeling of the [C I] emission suggests that it is produced in cold (T{sub kin} < 30 K) and dense (n{sub H{sub 2}}>10{sup 3} cm{sup -3}) molecular gas. Transitions of other molecules are often detected in our SPIRE/FTS spectra. The HF J = 1-0 transition at 1232 GHz is detected in absorption in UGC 05101 and in emission in NGC 7130. In the latter, near-infrared pumping, chemical pumping, or collisional excitation with electrons are plausible excitation mechanisms likely related to the active galactic nucleus of this galaxy. In some galaxies, few H{sub 2}O emission lines are present. Additionally, three OH{sup +} lines at 909, 971, and 1033 GHz are identified in NGC 7130.

  8. Simulation of attenuated total reflection infrared absorbance spectra: applications to automotive clear coat forensic analysis. (United States)

    Lavine, Barry K; Fasasi, Ayuba; Mirjankar, Nikhil; Nishikida, Koichi; Campbell, Jay


    Attenuated total reflection (ATR) is a widely used sampling technique in infrared (IR) spectroscopy because minimal sample preparation is required. Since the penetration depth of the ATR analysis beam is quite shallow, the outer layers of a laminate or multilayered paint sample can be preferentially analyzed with the entire sample intact. For this reason, forensic laboratories are taking advantage of ATR to collect IR spectra of automotive paint systems that may consist of three or more layers. However, the IR spectrum of a paint sample obtained by ATR will exhibit distortions, e.g., band broadening and lower relative intensities at higher wavenumbers, compared with its transmission counterpart. This hinders library searching because most library spectra are measured in transmission mode. Furthermore, the angle of incidence for the internal reflection element, the refractive index of the clear coat, and surface contamination due to inorganic contaminants can profoundly influence the quality of the ATR spectrum obtained for automotive paints. A correction algorithm to allow ATR spectra to be searched using IR transmission spectra of the paint data query (PDQ) automotive database is presented. The proposed correction algorithm to convert transmission spectra from the PDQ library to ATR spectra is able to address distortion issues such as the relative intensities and broadening of the bands, and the introduction of wavelength shifts at lower frequencies, which prevent library searching of ATR spectra using archived IR transmission data.

  9. CCD and IR array controllers (United States)

    Leach, Robert W.; Low, Frank J.


    A family of controllers has bene developed that is powerful and flexible enough to operate a wide range of CCD and IR focal plane arrays in a variety of ground-based applications. These include fast readout of small CCD and IR arrays for adaptive optics applications, slow readout of large CCD and IR mosaics, and single CCD and IR array operation at low background/low noise regimes as well as high background/high speed regimes. The CCD and IR controllers have a common digital core based on user- programmable digital signal processors that are used to generate the array clocking and signal processing signals customized for each application. A fiber optic link passes image data and commands to VME or PCI interface boards resident in a host computer to the controller. CCD signal processing is done with a dual slope integrator operating at speeds of up to one Megapixel per second per channel. Signal processing of IR arrays is done either with a dual channel video processor or a four channel video processor that has built-in image memory and a coadder to 32-bit precision for operating high background arrays. Recent developments underway include the implementation of a fast fiber optic data link operating at a speed of 12.5 Megapixels per second for fast image transfer from the controller to the host computer, and supporting image acquisition software and device drivers for the PCI interface board for the Sun Solaris, Linux and Windows 2000 operating systems.

  10. IR spectral analysis for the diagnostics of crust earthquake precursors (United States)

    Umarkhodgaev, R. M.; Liperovsky, V. A.; Mikhailin, V. V.; Meister, C.-V.; Naumov, D. Ju


    In regions of future earthquakes, a few days before the seismic shock, the emanation of radon and hydrogen is being observed, which causes clouds of increased ionisation in the atmosphere. In the present work the possible diagnostics of these clouds using infrared (IR) spectroscopy is considered, which may be important and useful for the general geophysical system of earthquake prediction and the observation of industrial emissions of radioactive materials into the atmosphere. Some possible physical processes are analysed, which cause, under the condition of additional ionisation in a pre-breakdown electrical field, emissions in the IR interval. In doing so, the transparency region of the IR spectrum at wavelengths of 7-15 μm is taken into account. This transparency region corresponds to spectral lines of small atmospheric constituents like CH4, CO2, N2O, NO2, NO, and O3. The possible intensities of the IR emissions observable in laboratories and in nature are estimated. The acceleration process of the electrons in the pre-breakdown electrical field before its adhesion to the molecules is analysed. The laboratory equipment for the investigation of the IR absorption spectrum is constructed for the cases of normal and decreased atmospheric pressures. The syntheses of ozone and nitrous oxides are performed in the barrier discharge. It is studied if the products of the syntheses may be used to model atmospheric processes where these components take part. Spectra of products of the syntheses in the wavelength region of 2-10 μm are observed and analysed. A device is created for the syntheses and accumulation of nitrous oxides. Experiments to observe the IR-spectra of ozone and nitrous oxides during the syntheses and during the further evolution of these molecules are performed. For the earthquake prediction, practically, the investigation of emission spectra is most important, but during the laboratory experiments, the radiation of the excited molecules is shifted by a

  11. Mid-IR Properties of an Unbiased AGN Sample of the Local Universe. 1; Emission-Line Diagnostics (United States)

    Weaver, K. A.; Melendez, M.; Muhotzky, R. F.; Kraemer, S.; Engle, K.; Malumuth. E.; Tueller, J.; Markwardt, C.; Berghea, C. T.; Dudik, R. P.; hide


    \\Ve compare mid-IR emission-lines properties, from high-resolution Spitzer IRS spectra of a statistically-complete hard X-ray (14-195 keV) selected sample of nearby (z < 0.05) AGN detected by the Burst Alert Telescope (BAT) aboard Swift. The luminosity distribution for the mid-infrared emission-lines, [O IV] 25.89 microns, [Ne II] 12.81 microns, [Ne III] 15.56 microns and [Ne V] 14.32 microns, and hard X-ray continuum show no differences between Seyfert 1 and Seyfert 2 populations, although six newly discovered BAT AGNs are shown to be under-luminous in [O IV], most likely the result of dust extinction in the host galaxy. The overall tightness of the mid-infrared correlations and BAT luminosities suggests that the emission lines primarily arise in gas ionized by the AGN. We also compared the mid-IR emission-lines in the BAT AGNs with those from published studies of star-forming galaxies and LINERs. We found that the BAT AGN fall into a distinctive region when comparing the [Ne III]/[Ne II] and the [O IV]/[Ne III] quantities. From this we found that sources that have been previously classified in the mid-infrared/optical as AGN have smaller emission line ratios than those found for the BAT AGNs, suggesting that, in our X-ray selected sample, the AGN represents the main contribution to the observed line emission. Overall, we present a different set of emission line diagnostics to distinguish between AGN and star forming galaxies that can be used as a tool to find new AGN.

  12. Thermal, spectral, magnetic and biological studies of thiosemicarbazones complexes with metal ions: Cu(II), Co(II), Ni(II), Fe(III), Zn(II), Mn(II) and UO2(VI)

    International Nuclear Information System (INIS)

    Mashaly, M.M.; Seleem, H.S.; El-Behairy, M.A.; Habib, H.A.


    Thiosemicarbazones ligands, isatin-3-thiosemicarbazone(HIT) and N-acetylisatin-3-thiosemicarbazone (HAIT), which have tridentate ONN coordinating sites were prepared. The complexes of both ligands with Cu(II), Co(II), Ni(II), Fe(III), Zn(II), Mn(II) and UO 2 (VI) ions were isolated. The ligands and their metal complexes were characterized by elemental analysis, IR, UV-Vis and mass spectra, also by conductance, magnetic moment and TG-DSC measurements. All the transition metal complexes have octahedral configurations, except Cu-complexes which have planar geometry and the UO 2 (VI) complexes which have coordination number 8 and may acquire the distorted dodecahedral geometry. Thermal studies explored the possibility of obtaining new complexes. Inversion from octahedral to square-planar configuration occurred upon heating the parent Ni-HIAT complex to form the corresponding pyrolytic product. The antifungal activity against the tested organisms showed that some metal complexes enhanced the activity with respect to the parent ligands. (author)

  13. A Raman scattering and FT-IR spectroscopic study on the effect of the solar radiation in Antarctica on bovine cornea (United States)

    Yamamoto, Tatsuyuki; Murakami, Naoki; Yoshikiyo, Keisuke; Takahashi, Tetsuya; Yamamoto, Naoyuki


    The Raman scattering and FT-IR spectra of the corneas, transported to the Syowa station in Antarctica and exposed to the solar radiation of the mid-summer for four weeks, were studied to reveal that type IV collagen involved in corneas were fragmented. The amide I and III Raman bands were observed at 1660 and 1245 cm -1, respectively, and the amide I and II infrared bands were observed at 1655 and 1545 cm -1, respectively, for original corneas before exposure. The background of Raman signals prominently increased and the ratio of amide II infrared band versus amide I decreased by the solar radiation in Antarctica. The control experiment using an artificial UV lamp was also performed in laboratory. The decline rate of the amide II/amide I was utilized for estimating the degree of fragmentation of collagen, to reveal that the addition of vitamin C suppressed the reaction while the addition of sugars promoted it. The effect of the solar radiation in Antarctica on the corneas was estimated as the same as the artificial UV lamp of four weeks (Raman) or one week (FT-IR) exposure.

  14. Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic perchlorates: (C6H18N3)·(ClO4)3H2O (I) and (C9H11N2)·ClO4(II) (United States)

    Bayar, I.; Khedhiri, L.; Soudani, S.; Lefebvre, F.; Ferretti, V.; Ben Nasr, C.


    The reaction of perchloric acid with 1-(2-aminoethyl)piperazine or 5,6-dimethyl-benzimidazole results in the formation of 1-(2-amonioethyl)piperazine-1,4-dium triperchlorate hydrate (C6H18N3)·(ClO4)3·H2O (I) or 5,6-dimethyl-benzylimidazolium perchlorate (C9H11N2)·ClO4(II). Both compounds were fully structurally characterized including single crystal X-ray diffraction analysis. Compound (I) crystallizes in the centrosymmetric triclinic space group P 1 bar with the lattice parameters a = 7.455 (2), b = 10.462 (2), c = 10.824 (2) Å, α = 80.832 (2), β = 88.243 (2), γ = 88.160 (2) °, Z = 2 and V = 832.77 (3) Å3. Compound (II) has been found to belong to the P21/c space group of the monoclinic system, with a = 7.590 (3), b = 9.266 (3), c = 16.503 (6) Å, β = 107.38 (2) °, V = 1107.69 (7) Å3 and Z = 4. The structures of (I) and (II) consist of slightly distorted [ClO4]- tetrahedra anions and 1-(2-amonioethyl)piperazine-1,4-dium trication (I) or 5,6-dimethyl-benzylimidazolium cations (II) and additionally a lattice water in (I). The crystal structures of (I) and (II) exhibit complex three-dimensional networks of H-bonds connecting all their components. In the atomic arrangement of (I), the ClO4- anions form corrugated chains, while in (II) the atomic arrangement exhibits wide pseudo-hexagonal channels of ClO4 tetrahedra including the organic entities. The lattice water serves as a link between pairs of cations and pairs of anions via several Osbnd H⋯O and N-H⋯O interactions in compound (I). The vibrational absorption bands were identified by infrared spectroscopy. These compounds were also investigated by solid-state 13C, 35Cl and 15N NMR spectroscopy. DFT calculations allowed the attribution of the IR and NMR bands. Intermolecular interactions were investigated by Hirshfeld surfaces. Electronic properties such as HOMO and LUMO energies were derived.

  15. DFT, FT-IR, FT-Raman and vibrational studies of 3-methoxyphenyl boronic acid (United States)

    Patil, N. R.; Hiremath, Sudhir M.; Hiremath, C. S.


    The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FT-IR and FT-Raman spectroscopic methods of 3-Methoxyphenyl boronic acid (3MPBA). FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1 and 40000-50 cm-1 respectively. The optimized geometric structure and vibrational wavenumbers of the title compound were searched by B3LYP hybrid density functional theory method with 6-311++G (d, p) basis set. The Selectedexperimentalbandswereassignedandcharacterizedonthebasisofthescaledtheoreticalwavenumbersby their potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. Finally, the predicted calculation results were applied to simulated FT-IR and FT-Raman spectra of the title compound, which show agreement with the observed spectra. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

  16. Photo-degradation of CT-DNA with a series of carbothioamide ruthenium (II) complexes - Synthesis and structural analysis (United States)

    Muthuraj, V.; Umadevi, M.


    The present research article is related with the method of preparation, structure and spectroscopic properties of a series of carbothioamide ruthenium (II) complexes with N and S donor ligands namely, 2-((6-chloro-4-oxo-4H-chromen-3-yl)methylene) hydrazine carbothioamide (ClChrTs)/2-((6-methoxy-4-oxo-4H-chromen-3-yl)methylene)hydrazine carbothioamide (MeOChrTS). The synthesized complexes were characterized by several techniques using analytical methods as well as by spectral techniques such as FT-IR, 1HNMR, 13CNMR, ESI mass and thermogravimetry/differential thermal analysis (TG-DTA). The IR spectra shows that the ligand acts as a neutral bidentate with N and S donor atoms. The biological activity of the prepared compounds and metal complexes were tested against cell line of calf-thymus DNA via an intercalation mechanism (MCF-7). In addition, the interaction of Ru(II) complexes and its free ligands with CT-DNA were also investigated by titration with UV-Vis spectra, fluorescence spectra, and Circular dichroism studies. Results suggest that both of the two Ru(II) complexes can bind with calf-thymus DNA via an intercalation mechanism.

  17. A importância do estado excitado 3MLCT de compostos de Ru(II, Re(I e Ir(III no desenvolvimento de fotossensores, oleds e fotorredução de CO2

    Directory of Open Access Journals (Sweden)

    Andressa V. Müller

    Full Text Available The photochemistry and photophysics of coordination compounds have been extensively investigated not only because their structure, stability, reactivity dependence on the metal center oxidation state and the coordinated ligand; but also for their electronic transitions in a wide range of visible radiation. The knowledge of light absorption, excited state deactivation, sensitization and quenching processes are crucial to their manipulation aiming the development of systems capable of execute useful functions such as photosensors and/or probes, luminescent devices and molecular systems to convert sunlight into other types of energy. In this review, the progresses and challenges of biomolecules photosensors, organic light emitting diodes and CO2 photoreduction catalysts based on ruthenium(II, rhenium(I or iridium(III coordination compounds are discussed based on their photochemical and photophysical processes.

  18. Prediction of long-residue properties of potential blends from mathematically mixed infrared spectra of pure crude oils by partial least-squares regression models

    NARCIS (Netherlands)

    de Peinder, P.; Visser, T.; Petrauskas, D.D.; Salvatori, F.; Soulimani, F.; Weckhuysen, B.M.


    Research has been carried out to determine the feasibility of partial least-squares (PLS) regression models to predict the long-residue (LR) properties of potential blends from infrared (IR) spectra that have been created by linearly co-adding the IR spectra of crude oils. The study is the follow-up

  19. Ligand binding affinity at the insulin receptor isoform A (IR-A and subsequent IR-A tyrosine phosphorylation kinetics are important determinants of mitogenic biological outcomes.

    Directory of Open Access Journals (Sweden)

    Harinda eRajapaksha


    Full Text Available The insulin receptor (IR is a tyrosine kinase receptor that can mediate both metabolic and mitogenic biological actions. The IR isoform-A (IR-A arises from alternative splicing of exon 11 and has different ligand binding and signalling properties compared to the IR isoform-B. The IR-A not only binds insulin but also insulin-like growth factor-II (IGF-II with high affinity. IGF-II acting through the IR-A promotes cancer cell proliferation, survival and migration by activating some unique signalling molecules compared to those activated by insulin. This observation led us to investigate whether the different IR-A signalling outcomes in response to IGF-II and insulin could be attributed to phosphorylation of a different subset of IR-A tyrosine residues or to the phosphorylation kinetics. We correlated IR-A phosphorylation to activation of molecules involved in mitogenic and metabolic signalling (MAPK and Akt and receptor internalisation rates (related to mitogenic signalling. We also extended this study to incorporate two ligands that are known to promote predominantly mitogenic ([His4, Tyr15, Thr49, Ile51] IGF-I, qIGF-I or metabolic (S597 peptide biological actions, to see if common mechanisms can be used to define mitogenic or metabolic signalling through the IR-A. The 3-fold lower mitogenic action of IGF-II compared to insulin was associated with a decreased potency in activation of Y960, Y1146, Y1150, Y1151, Y1316 and Y1322, in MAPK phosphorylation and in IR-A internalization. With the poorly mitogenic S597 peptide it was a decreased rate of tyrosine phosphorylation rather than potency that was associated with a low mitogenic potential. We conclude that both decreased affinity of IR-A binding and the kinetics of IR-A phosphorylation can independently lead to a lower mitogenic activity. None of the studied parameters could account for the lower metabolic activity of qIGF-I.

  20. Using Molecular Modeling in Teaching Group Theory Analysis of the Infrared Spectra of Organometallic Compounds (United States)

    Wang, Lihua


    A new method is introduced for teaching group theory analysis of the infrared spectra of organometallic compounds using molecular modeling. The main focus of this method is to enhance student understanding of the symmetry properties of vibrational modes and of the group theory analysis of infrared (IR) spectra by using visual aids provided by…

  1. Density functional study of the L10-αIrV transition in IrV and RhV

    International Nuclear Information System (INIS)

    Mehl, Michael J.; Hart, Gus L.W.; Curtarolo, Stefano


    Research highlights: → The computational determination of the ground state of a material can be a difficult task, particularly if the ground state is uncommon and so not found in usual databases. In this paper we consider the alpha-IrV structure, a low temperature structure found only in two compounds, IrV and RhV. In both cases this structure can be considered as a distorted tetragonal structure, and the tetragonal 'L1 0 ' structure is the high temperature structure for both compounds. We show, however, that the logical path for the transition from the L1 0 to the alpha-IrV structure is energetically forbidden, and find a series of unstable and metastable structures which have a lower energy than the L1 0 phase, but are higher in energy than the alpha-IrV phase. We also consider the possibility of the alpha-IrV structure appearing in neighboring compounds. We find that both IrTi and RhTi are candidates. - Abstract: Both IrV and RhV crystallize in the αIrV structure, with a transition to the higher symmetry L1 0 structure at high temperature, or with the addition of excess Ir or Rh. Here we present evidence that this transition is driven by the lowering of the electronic density of states at the Fermi level of the αIrV structure. The transition has long been thought to be second order, with a simple doubling of the L1 0 unit cell due to an unstable phonon at the R point (0 1/2 1/2). We use first-principles calculations to show that all phonons at the R point are, in fact, stable, but do find a region of reciprocal space where the L1 0 structure has unstable (imaginary frequency) phonons. We use the frozen phonon method to examine two of these modes, relaxing the structures associated with the unstable phonon modes to obtain new structures which are lower in energy than L1 0 but still above αIrV. We examine the phonon spectra of these structures as well, looking for instabilities, and find further instabilities, and more relaxed structures, all of which have

  2. 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.


    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

  3. FBRDLR: Fast blind reconstruction approach with dictionary learning regularization for infrared microscopy spectra (United States)

    Liu, Tingting; Liu, Hai; Chen, Zengzhao; Chen, Yingying; Wang, Shengming; Liu, Zhi; Zhang, Hao


    Infrared (IR) spectra are the fingerprints of the molecules, and the spectral band location closely relates to the structure of a molecule. Thus, specimen identification can be performed based on IR spectroscopy. However, spectrally overlapping components prevent the specific identification of hyperfine molecular information of different substances. In this paper, we propose a fast blind reconstruction approach for IR spectra, which is based on sparse and redundant representations over a dictionary. The proposed method recovers the spectrum with the discrete wavelet transform dictionary on its content. The experimental results demonstrate that the proposed method is superior because of the better performance when compared with other state-of-the-art methods. The method the authors used remove the instrument aging issue to a large extent, thus leading the reconstruction IR spectra a more convenient tool for extracting features of an unknown material and interpreting it.

  4. Alternative interpretation of infrared spectra of the zeolite NaHY and 1-butene system

    Energy Technology Data Exchange (ETDEWEB)

    Foerster, H.; Seelemann, R.


    A Fourier transform IR study of the adsorption and isomerization of n-butenes on type A zeolites showed an essential similarity of the IR spectra of pure 1-butene absorbed on NaY and NaA zeolites. This led to an interpretation of the IR spectra of 1-butene on NaHY zeolites in terms of the isomerization to the cis- and trans-2-butene, rather than oligomerization on NaY and oligomerization, isomerization, fragmentation, or further side reaction on NaHY, as suggested by Ceckiewicz et al. The temperature-programed desorption measurements at temperatures up to 700/sup 0/K used by Ceckiewicz to analyze IR spectra taken at room temperature seem to be unsuitable for this purpose since subsequent reactions at higher temperatures cannot be ruled out.

  5. The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups (United States)

    Baryshnikov, G. V.; Minaeva, V. A.; Minaev, B. F.; Grigoras, M.


    We study the features of the electronic structure and the IR, UV, and visible spectra of a series of triphenylamines substituted with phenylethynyl groups. The analysis is performed at the level of the density functional theory (DFT) and its nonstationary version in comparison with the experimental data of IR and electron spectroscopy. It is shown that, in the excited state, there is a change in the alternation of single, double, and triple bonds in accordance with the character of bonding and antibonding in the lowest vacant molecular orbital. The gradual introduction of additional phenylethynyl groups does not cause frequency shifts in the IR spectra of the molecules under study, but significantly affects the intensity of the corresponding IR bands. A similar effect is also observed in the electronic-absorption spectra of these compounds. This can be used for optical tuning of triphenylamines as promising materials for organic light-emitting diodes and solar cells.

  6. Validation of the thermal code of RadTherm-IR, IR-Workbench, and F-TOM (United States)

    Schwenger, Frédéric; Grossmann, Peter; Malaplate, Alain


    System assessment by image simulation requires synthetic scenarios that can be viewed by the device to be simulated. In addition to physical modeling of the camera, a reliable modeling of scene elements is necessary. Software products for modeling of target data in the IR should be capable of (i) predicting surface temperatures of scene elements over a long period of time and (ii) computing sensor views of the scenario. For such applications, FGAN-FOM acquired the software products RadTherm-IR (ThermoAnalytics Inc., Calumet, USA; IR-Workbench (OKTAL-SE, Toulouse, France). Inspection of the accuracy of simulation results by validation is necessary before using these products for applications. In the first step of validation, the performance of both "thermal solvers" was determined through comparison of the computed diurnal surface temperatures of a simple object with the corresponding values from measurements. CUBI is a rather simple geometric object with well known material parameters which makes it suitable for testing and validating object models in IR. It was used in this study as a test body. Comparison of calculated and measured surface temperature values will be presented, together with the results from the FGAN-FOM thermal object code F-TOM. In the second validation step, radiances of the simulated sensor views computed by RadTherm-IR and IR-Workbench will be compared with radiances retrieved from the recorded sensor images taken by the sensor that was simulated. Strengths and weaknesses of the models RadTherm-IR, IR-Workbench and F-TOM will be discussed.

  7. Near-IR spectroscopic monitoring of CLASS I protostars: Variability of accretion and wind indicators

    Energy Technology Data Exchange (ETDEWEB)

    Connelley, Michael S. [Institute for Astronomy, University of Hawaii, 640 N. Aohoku Place, Hilo, HI 96720 (United States); Greene, Thomas P. [NASA Ames Research Center, M.S. 245-6, Moffett Field, CA 94035 (United States)


    We present the results of a program that monitored the near-IR spectroscopic variability of a sample of 19 embedded protostars. Spectra were taken on time intervals from 2 days to 3 yr, over a wavelength range from 0.85 μm to 2.45 μm, for 4-9 epochs of observations per target. We found that the spectra of all targets are variable and that every emission feature observed is also variable (although not for all targets). With one exception, there were no drastic changes in the continua of the spectra, nor did any line completely disappear, nor did any line appear that was not previously apparent. This analysis focuses on understanding the connection between accretion (traced by H Br γ and CO) and the wind (traced by He I, [Fe II], and sometimes H{sub 2}). For both accretion and wind tracers, the median variability was constant versus the time interval between observations; however, the maximum variability that we observed increased with the time interval between observations. Extinction is observed to vary within the minimum sampling time of 2 days, suggesting extinguishing material within a few stellar radii at high disk latitudes. The variability of [Fe II] and H{sub 2} were correlated for most (but not all) of the 7 young stellar objects showing both features, and the amplitude of the variability depends on the veiling. Although the occurrence of CO and Br γ emission are connected, their variability is uncorrelated, suggesting that these emissions originate in separate regions near the protostar (e.g., disk and wind). The variability of Br γ and wind tracers were found to be positively correlated, negatively correlated, or uncorrelated, depending on the target. The variability of Br γ, [Fe II], and H{sub 2} always lies on a plane, although the orientation of the plane in three dimensions depends on the target. While we do not understand all interactions behind the variability that we observed, we have shown that spectroscopic variability is a powerful tool

  8. Impaired Insulin Signaling is Associated with Hepatic Mitochondrial Dysfunction in IR+/−-IRS-1+/− Double Heterozygous (IR-IRS1dh Mice

    Directory of Open Access Journals (Sweden)

    Andras Franko


    Full Text Available Mitochondria play a pivotal role in energy metabolism, but whether insulin signaling per se could regulate mitochondrial function has not been identified yet. To investigate whether mitochondrial function is regulated by insulin signaling, we analyzed muscle and liver of insulin receptor (IR+/−-insulin receptor substrate-1 (IRS-1+/− double heterozygous (IR-IRS1dh mice, a well described model for insulin resistance. IR-IRS1dh mice were studied at the age of 6 and 12 months and glucose metabolism was determined by glucose and insulin tolerance tests. Mitochondrial enzyme activities, oxygen consumption, and membrane potential were assessed using spectrophotometric, respirometric, and proton motive force analysis, respectively. IR-IRS1dh mice showed elevated serum insulin levels. Hepatic mitochondrial oxygen consumption was reduced in IR-IRS1dh animals at 12 months of age. Furthermore, 6-month-old IR-IRS1dh mice demonstrated enhanced mitochondrial respiration in skeletal muscle, but a tendency of impaired glucose tolerance. On the other hand, 12-month-old IR-IRS1dh mice showed improved glucose tolerance, but normal muscle mitochondrial function. Our data revealed that deficiency in IR/IRS-1 resulted in normal or even elevated skeletal muscle, but impaired hepatic mitochondrial function, suggesting a direct cross-talk between insulin signaling and mitochondria in the liver.

  9. Synthesis, Characterization and Thermal Studies of Co(II), Ni(II), Cu ...

    African Journals Online (AJOL)



    Jun 15, 2010 ... metal complexes was confirmed by thermal and IR data of the complexes. KEY WORDS. Synthesis ..... signals deshielded in the spectra of metal complexes, suggests coordination of .... micro analysis data of the complexes.

  10. Mechanism of CO 2 Fixation by Ir I -X Bonds (X = OH, OR, N, C)

    KAUST Repository

    Vummaleti, Sai V. C.; Talarico, Giovanni; Nolan, Steven P.; Cavallo, Luigi; Poater, Albert


    Density functional theory calculations have been used to investigate the CO2 fixation mechanism proposed by Nolan et al. for the IrI complex [Ir(cod)(IiPr)(OH)] (1; cod = 1,5-cyclooctadiene; IiPr = 1,3-diisopropylimidazol-2-ylidene) and its derivatives. For 1, our results suggest that CO2 insertion is the rate-limiting step rather than the dimerization step. Additionally, in agreement with the experimental results, our results show that CO2 insertion into the Ir-OR1 (R1 = H, methyl, and phenyl) and Ir-N bonds is kinetically facile, and the calculated activation energies span a range of only 12.0-23.0 kcal/mol. Substantially higher values (35.0-50.0 kcal/mol) are reported for analogous Ir-C bonds. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Mechanism of CO 2 Fixation by Ir I -X Bonds (X = OH, OR, N, C)

    KAUST Repository

    Vummaleti, Sai V. C.


    Density functional theory calculations have been used to investigate the CO2 fixation mechanism proposed by Nolan et al. for the IrI complex [Ir(cod)(IiPr)(OH)] (1; cod = 1,5-cyclooctadiene; IiPr = 1,3-diisopropylimidazol-2-ylidene) and its derivatives. For 1, our results suggest that CO2 insertion is the rate-limiting step rather than the dimerization step. Additionally, in agreement with the experimental results, our results show that CO2 insertion into the Ir-OR1 (R1 = H, methyl, and phenyl) and Ir-N bonds is kinetically facile, and the calculated activation energies span a range of only 12.0-23.0 kcal/mol. Substantially higher values (35.0-50.0 kcal/mol) are reported for analogous Ir-C bonds. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Energy Levels, wavelengths and hyperfine structure measurements of Sc II (United States)

    Hala, Fnu; Nave, Gillian


    Lines of singly ionized Scandium (Sc II) along with other Iron group elements have been observed [1] in the region surrounding the massive star Eta Carinae [2,3] called the strontium filament (SrF). The last extensive analysis of Sc II was the four-decade old work of Johansson & Litzen [4], using low-resolution grating spectroscopy. To update and extend the Sc II spectra, we have made observation of Sc/Ar, Sc/Ne and Sc/Ge/Ar hollow cathode emission spectrum on the NIST high resolution FT700 UV/Vis and 2 m UV/Vis/IR Fourier transform spectrometers (FTS). More than 850 Sc II lines have been measured in the wavelength range of 187 nm to 3.2 μm. connecting a total of 152 energy levels. The present work also focuses to resolve hyperfine structure (HFS) in Sc II lines. We aim to obtain accurate transition wavelengths, improved energy levels and HFS constants of Sc II. The latest results from work in progress will be presented.Reference[1] Hartman H, Gull T, Johansson S and Smith N 2004 Astron. Astrophys. 419 215[2] Smith N, Morse J A and Gull T R 2004 Astrophys. J. 605 405[3] Davidson K and Humphreys R M 1997 Annu. Rev. Astron. Astrophys. 35[4] Johansson S and Litzén U 1980 Phys. Scr. 22 49

  13. Rapid identification of Chinese Sauce liquor from different fermentation positions with FT-IR spectroscopy (United States)

    Li, Changwen; Wei, Jiping; Zhou, Qun; Sun, Suqin


    FT-IR and two-dimensional correlation spectroscopy (2D-IR) technology were applied to discriminate Chinese Sauce liquor from different fermentation positions (top, middle and bottom of fermentation cellar) for the first time. The liquors at top, middle and bottom of fermentation cellar, possessed the characteristic peaks at 1731 cm -1, 1733 cm -1 and 1602 cm -1, respectively. In the 2D correlation infrared spectra, the differences were amplified. A strong auto-peak at 1725 cm -1 showed in the 2D spectra of the Top Liquor, which indicated that the liquor might contain some ester compounds. Different from Top Liquor, three auto-peaks at 1695, 1590 and 1480 cm -1 were identified in 2D spectra of Middle Liquor, which were the characteristic absorption of acid, lactate. In 2D spectra of Bottom Liquor, two auto-peaks at 1570 and 1485 cm -1 indicated that lactate was the major component. As a result, FT-IR and 2D-IR correlation spectra technology provided a rapid and effective method for the quality analysis of the Sauce liquor.

  14. An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone

    Directory of Open Access Journals (Sweden)

    Tibebe Lemma


    Full Text Available We have studied the Fourier Transform Infrared (FT-IR and the Fourier transform Raman (FT-Raman spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT with a B3LYP/6-31G (d, p level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra.

  15. Electronic and oscillation absorption spectra of blood plamsa at surgical diseases of thyroid gland (United States)

    Guminetskiy, S. G.; Motrich, A. V.; Poliansky, I. Y.; Hyrla, Ya. V.


    The results of investigating the absorption spectra of blood plasma in the visible and infrared parts of spectra obtained using the techniques of spherical photometer and spectrophotometric complex "Specord IR75" are presented. The possibility of using these spectra for diagnoses the cases of diffuse toxic goiter and nodular goiter and control of treatment process in postsurgical period in the cases of thyroid gland surgery is estimated.

  16. Olivine Composition of the Mars Trojan 5261 Eureka: Spitzer IRS Data (United States)

    Lim, L. F.; Burt, B. J.; Emery, J. P.; Mueller, M.; Rivkin, A. S.; Trilling, D.


    The largest Mars trojan, 5261 Eureka, is one of two prototype "Sa" asteroids in the Bus-Demeo taxonomy. Analysis of its visible/near-IR spectrum led to the conclusion that it might represent either an angritic analog or an olivine-rich composition such as an R chondrite. Spitzer IRS data (5-30 micrometers) have enabled us to resolve this ambiguity. The thermal-IR spectrum exhibits strong olivine reststrahlen features consistent with a composition of approximately equals Fo60-70. Laboratory spectra of R chondrites, brachinites, and chassignites are dominated by similar features.

  17. Preparation of phenacylchloride, morpholinophenacyl and N-Piperidinophenacyl oximes and study of their complexation with Copper (II) and Cobalt (II) ions

    International Nuclear Information System (INIS)

    Ali, Kamal Eldin Ahmed


    The aim of the present work is to prepare phenacyl chloride oxime and phenacyl of N-Piperidine and morpholine derivatives, and mainly to study their complexes with Cu(II) and Co(II) ions with objective ascertaining that one of these ligands can be used in quantitative extraction of these metal ions from the aqueous solution. Copper (II) salts form 1:1 complexes with the phenyacyl oximes of N-piperidine and morpholine and 1:2 complex with phenacyl chloride oxime. However, cobalt(II) salts form 1:2 complexes with phenacyl oxime of N-piperidine and morpholine but does not complex with phenacyl chloride oxime. The stoichiometry of these complexes were determined by UV/VIS spectrophotometry using the mole ratio, continuous variation and slope ratio methods.The stability constants of the five complexes were calculated from aberrances using Job's method. They showed that the copper (II) and cobalt (II) complexes with N-piperidinophenacy oxime are more stable than those with morpholinophenacyl oxime. Copper (II) complexes with any of these two ligands are more stable than those of cobalt (II). IR spectra of the complexes of copper (II) and cobalt (II) with phenacyl oxime of N-piperidine and morpholine show diminished peaks of hydrogen bonds between N and O atoms of the ligand. Specific extractabilities using amylalcohol of copper (II) complexes with the three ligands increase from PH4 to reach its maximum at PH8. The high value for N-piperidinophenacyl oxime ligand (96%-97%) indicates that, this ligand can be used as analytical reagent for the quantitative spectrophotometric determination of copper (II) salts in aqueous media. Cobalt (II) complexes were formed and extracted from solution only at PH6 (specific PH). The extractabilities ranging from 81.6-87.2% warrants the use of these ligands in quantitative spectrophotometric determination of cobalt (II).(Author)

  18. 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. (United States)

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


    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.

  19. Preliminary report on the IUE spectra of Mu(1) Scorpii

    Energy Technology Data Exchange (ETDEWEB)

    Sahade, J; Garcia, L G


    IUE ultraviolet spectra of the eclipsing binary Mu(1) Scorpii are examined. The available spectra correspond to primary eclipse and to one of the quadratures, and only display absorption lines. Many lines arising from resonance transitions are apparent and can be placed into groups. These include: sharp and deep lines identified with elements like O I, N I, C II, Si II, Al II, Fe II, Mg II which are probably circumstellar and interstellar lines that have about 1.5 FWHM identified with elements like Si III and Al III lines about 2 A FWHM identified as Si IV low excitation, relatively deep lines of about 1 A FWHM of C II, Si II, Si III, and Ti III and higher excitation, relatively broad and shallow lines of C III. The resonance lines of Si IV are characterized by a fine structure of as many as nine components which suggest velocity values ranging from -180 to about +150 km/s.

  20. Integrated-light spectroscopy of globular clusters at the infrared Ca II lines (United States)

    Armandroff, Taft E.; Zinn, Robert


    Integrated-light spectroscopy has been obtained for 27 globular clusters at the Ca II IR triplet. Line strengths and radial velocities have been measured from the spectra. For the well-studied clusters in the sample, the strength of the Ca II lines is very well correlated with previous metallicity estimates. Thus, the triplet is useful as a metallicity indicator in globular cluster integrated-light spectra. The greatly reduced effect of interstellar extinction at these wavelengths (compared to the blue region of the spectrum) has permitted observations of some of the most heavily reddened clusters in the Galaxy. For several such clusters, the Ca II triplet metallicities are in poor agreement with metallicity estimates from IR photometry by Malkan (1981). The strength of an interstellar band at 8621A has been used to estimate the amount of extinction towards these clusters. Using the new metallicity and radial-velocity data, the metallicity distribution, kinematics, and spatial distribution of the disk globular cluster system have been analyzed. Results very similar to those of Zinn (1985) have been found. The relation of the disk globulars to the stellar thick disk is discussed.

  1. Characterization of additives typically employed in EPDM formulations by using FT-IR of gaseous pyrolyzates

    Directory of Open Access Journals (Sweden)

    Natália Beck Sanches


    Full Text Available In this study, Fourier transform infrared spectroscopy (FT-IR was employed to investigate the gaseous pyrolysis products of ethylene - propylene - diene rubber (EPDM. The objective was to evaluate the potential of FT-IR analysis of gaseous pyrolyzates (PY-G/FT-IR for characterization of EPDM additives. Two EPDM formulations, containing additives typically employed in EPDM rubbers, were analyzed. Initially, gaseous pyrolysis products from paraffin oil, stearic acid, 2,2,4-trimethyl-1,2-dihydroquinoline, tetramethylthiuram monosulfide (TMTM, tetramethylthiuram disulfide (TMTD, and 2-mercaptobenzothiazole (MBT were characterized separately, and their main absorptions were identified. Subsequently, the gaseous pyrolysis products of raw, unvulcanized, and vulcanized EPDM formulations were analyzed. The similarities observed in the FT-IR spectra of unvulcanized and vulcanized EPDM show that the vulcanization process does not interfere with the pyrolysis products. The identification of the functional groups of the studied additives was possible in both unvulcanized and vulcanized EPDM samples, without solvent extraction. Results also demonstrate that the PY-G/FT-IR technique can identify additives containing sulfur in concentrations as low as 1.4 phr (1.26% in both unvulcanized and vulcanized EPDM. However, the method showed some limitation due to overlapping and to similarities of TMTM and TMTD PY-G/FT-IR spectra, which could not be distinguished from each other. The PY-G/FT-IR technique is a faster and cheaper alternative to the sophisticated techniques usually applied to detection of additives in rubbers.

  2. Solar Energetic Particle Spectra (United States)

    Ryan, J. M.; Boezio, M.; Bravar, U.; Bruno, A.; Christian, E. R.; de Nolfo, G. A.; Martucci, M.; Mergè, M.; Munini, R.; Ricci, M.; Sparvoli, R.; Stochaj, S.


    We report updated event-integrated spectra from several SEP events measured with PAMELA. The measurements were made from 2006 to 2014 in the energy range starting at 80 MeV and extending well above the neutron monitor threshold. The PAMELA instrument is in a high inclination, low Earth orbit and has access to SEPs when at high latitudes. Spectra have been assembled from these high-latitude measurements. The field of view of PAMELA is small and during the high-latitude passes it scans a wide range of asymptotic directions as the spacecraft orbits. Correcting for data gaps, solid angle effects and improved background corrections, we have compiled event-integrated intensity spectra for twenty-eight SEP events. Where statistics permit, the spectra exhibit power law shapes in energy with a high-energy exponential roll over. The events analyzed include two genuine ground level enhancements (GLE). In those cases the roll-over energy lies above the neutron monitor threshold ( 1 GV) while the others are lower. We see no qualitative difference between the spectra of GLE vs. non-GLE events, i.e., all roll over in an exponential fashion with rapidly decreasing intensity at high energies.

  3. Identification of solution products of lanthanoid (3) diethyldithiocarbamatohexamethyl phosphotriamide compounds from IR, electron and sup 1 H, sup 13 C, sup 31 P NMR absorption spectra. Identifikatsiya produktov rastvoreniya diehtilditiokarbamatogeksametil fosfotriamidnykh soedinenij lantanoidov (3) po IK, ehlektronnym i YaMR sup 1 H, sup 13 C, sup 31 P spektram pogloshcheniya

    Energy Technology Data Exchange (ETDEWEB)

    Skopenko, V V; Savost' yanova, A F; Trachevskij, V V; Gorbalyuk, A D; Sukhan, T A [Kievskij Gosudarstvennyj Univ., Kiev (Ukrainian SSR)


    By the methods of conductometry, IR, electron and {sup 1}H, {sup 13}C, {sup 31}P NMR spectroscopy nonaqueous solutions of the compounds (La(S{sub 2}CNEt{sub 2})Hmpa{sub 5})(BPh{sub 4}){sub 2}, Hmpa=OP(NMe{sub 2}){sub 3}; (Ln(S{sub 2}CNEt{sub 2}){sub 2}Hmpa{sub 3})BPh{sub 4}, Ln=Y, La-Lu; (Ln(S{sub 2}CNEt{sub 2}){sub 3}Hmpa{sub 2}), Ln=La-Gd, have been investigated. It is ascertained that bis-dithiocarbamate compounds are dissolved in all the studied solvents with preservation of composition and structure of lanthanide (3) inner coordination sphere. Tris-dithiocarbamates in nonaqueous solutions are subjected to reactions of ligand redistribution according to schemes depending on the solvent nature. In the process of dissolving of lanthanum monodithiocarbamate bond isomerization of dithiocarbamate groups occurs, which is pronounced in splitting of {sup 1}H and {sup 13}C NMR signals.

  4. Polar phonons in β-Ga2O3 studied by IR reflectance spectroscopy and first-principle calculations (United States)

    Azuhata, Takashi; Shimada, Kazuhiro


    IR reflectance spectra of β-Ga2O3 are measured in the range from 400 to 1100 cm-1 using the (\\bar{2}01) and (010) planes for pure transverse Au- and Bu-mode phonons, respectively. The spectra measured using the (010) plane depend remarkably on the polarization direction of the incident light because of the monoclinic symmetry. Reflectance spectra simulated using parameters obtained from first-principle calculations are in good agreement with the experimental spectra. By adjusting the calculated phonon parameters so as to reproduce the experimental spectra, the polar phonon parameters were determined for six modes above 400 cm-1.

  5. Infrared laser spectroscopy of H2 and D2 Rydberg states. II. Diode laser spectra and assignment of 5g--4f, 6h--5g, and 8i--6h systems

    International Nuclear Information System (INIS)

    Davies, P.B.; Guest, M.A.; Stickland, R.J.


    Infrared diode laser absorption spectra of portions of the 5g--4f, 6h--5g, and 8i--6h Rydberg bands of H 2 and D 2 have been measured at Doppler limited resolution in low pressure A. C. discharges. The spectra, arising from L uncoupled states of H 2 and D 2 , are assigned using an ab initio polarization model supported by intensity calculations. Details of the different implementations of this polarization model are given in the preceding paper. The most useful was the single channel vibrationally extended (1)/(2) V 6 model which became progressively better at higher n (and L). Results of multichannel calculations for a selected set of transitions are also reported

  6. Unprecedented Hexanuclear Cobalt(II Nonsymmetrical Salamo-Based Coordination Compound: Synthesis, Crystal Structure, and Photophysical Properties

    Directory of Open Access Journals (Sweden)

    Zong-Li Ren


    Full Text Available A novel hexanuclear Co(II coordination compound with a nonsymmetrical Salamo-type bisoxime ligandH4L, namely [{Co3(HL(MeO(MeOH2(OAc2}2]·2MeOH, was prepared and characterized by elemental analyses, UV–vis, IR and fluorescence spectra, and X-ray single-crystal diffraction analysis. Each Co(II is hexacoordinated, and possesses a distorted CoO6 or CoO4N2 octahedrons. The Co(II coordination compound possesses a self-assembled infinite 2D supramolecular structure with the help of the intermolecular C–H···O interactions. Meanwhile, the photophysical properties of the Co(II coordination compound were studied.

  7. Broadly tunable picosecond ir source

    International Nuclear Information System (INIS)

    Campillo, A.J.; Hyer, R.C.; Shapiro, S.L.


    A completely grating tuned (1.9 to 2.4 μm) picosecond traveling wave IR generator capable of controlled spectral bandwidth operation down to the Fourier Transform limit is reported. Subsequent down conversion in CdSe extends tuning to 10 to 20 μm

  8. Alkoholio ir tabako pasiūlos ir paklausos teisinio reguliavimo raida Lietuvos Respublikoje: problemos ir sprendimai


    Mockevičius, Arminas


    Viešosios teisės magistro studijų programos studento Armino Mockevičiaus buvo parašytas magistro baigiamasis darbas „Alkoholio ir tabako pasiūlos ir paklausos teisinio reguliavimo raida Lietuvos Respublikoje: problemos ir sprendimai“. Šis darbas parašytas Vilniuje, 2014 metais, Mykolo Romerio universiteto Teisės fakulteto Konstitucinės ir administracinės teisės institute, vadovaujant dr. Gintautui Vilkeliui, apimtis 98 p. Darbo tikslas yra atskleisti alkoholio ir tabako pasiūlos ir paklau...

  9. Curcumin-Zn(II) complex for enhanced solubility and stability: an approach for improved delivery and pharmacodynamic effects. (United States)

    Sareen, Rashmi; Jain, Nitin; Dhar, K L


    The aim of present investigation was to prepare Curcumin-Zn(II) complex in a view to enhance solubility, stability and pharmacodynamic effect in experimentally induced ulcerative colitis. Curcumin-Zn(II) complex was prepared by stirring curcumin with anhydrous zinc chloride at a molar ratio of 1:1. The prepared curcumin metallocomplex was characterized by TLC, FTIR, UV spectroscopy and (1)H NMR. In vitro kinetic degradation and solubility of Curcumin and Curcumin-Zn(II) complex was analyzed spectrophotometrically. Pharmacodynamic evaluation of curcumin and its metal complex was assessed in ulcerative colitis in mice. Curcumin showed chelation with zinc ion as confirmed by the TLC, FTIR, UV spectroscopy and (1)H NMR. The results of TLC [Rf value], IR Spectroscopy [shifting of stretching vibrations of υ(C=C) and υ(C=O)], UV spectra [deconvoluted with absorption band at 432-466.4 nm] of Curcumin-Zn(II) complex compared to curcumin confirmed the formation of metallocomplex. (1)HNMR spectra of Curcumin-Zn(II) showed the upfield shift of Ha and Hb. Kinetic stability studies showed metallocomplex with zinc exhibited good stability. In vivo study revealed significant reduction in severity and extent of colonic damage with Curcumin-Zn(II) which were further confirmed by histopathological study. This study recognizes higher solubility and stability of Curcumin-Zn(II) complex and suggested better pharmacodynamic effects.

  10. Measurement and interpretation of plutonium spectra

    International Nuclear Information System (INIS)

    Blaise, J.; Fred, M.S.; Carnall, W.T.; Crosswhite, H.M.; Crosswhite, H.


    The atomic spectroscopic data available for plutonium are among the rickest of any in the periodic system. They include high-resolution grating and Fourier-transform spectra as well as extensive Zeeman and isotope-shift studies. We summarize the present status of the term analysis and cite the configurations that have been identified. A least-squares adjustment of a parametric Hamiltonian for configurations of both Pu I and Pu II has shown that almost all of the expected low levels are now known. The use of a model Hamiltonian applicable to both lanthanide and actinide atomic species has been applied to the low configurations of Pu I and Pu II making use of trends predicted by ab initio calculations. This same model has been used to describe the energy levels of Pu 3+ in LaCl 3 , and an extension has permitted preliminary calculations of the spectra of other valence states


    Energy Technology Data Exchange (ETDEWEB)

    Oh, Heeyoung; Yuk, In-Soo; Park, Byeong-Gon; Park, Chan; Chun, Moo-Young; Kim, Kang-Min; Oh, Jae Sok; Jeong, Ueejeong; Yu, Young Sam; Lee, Jae-Joon; Kim, Hwihyun; Hwang, Narae; Lee, Sungho [Korea Astronomy and Space Science Institute, 776 Daedeok-daero, Yuseong-gu, Daejeon 305-348 (Korea, Republic of); Pyo, Tae-Soo [Subaru Telescope, National Astronomical Observatory of Japan, 650 North A’ohoku Place, Hilo, HI 96720 (United States); Pak, Soojong; Lee, Hye-In; Le, Huynh Anh Nguyen [School of Space Research and Institute of Natural Sciences, Kyung Hee University, 1732 Deogyeong-daero, Giheung-gu, Yongin-si, Gyeonggi-do 17104 (Korea, Republic of); Kaplan, Kyle; Pavel, Michael; Mace, Gregory, E-mail: [Department of Astronomy, University of Texas at Austin, Austin, TX (United States); and others


    We present the results of high-resolution near-IR spectroscopy toward the multiple outflows around the Herbig Be star LkHα 234 using the Immersion Grating Infrared Spectrograph. Previous studies indicate that the region around LkHα 234 is complex, with several embedded young stellar objects and the outflows associated with them. In simultaneous H- and K-band spectra from HH 167, we detected 5 [Fe ii] and 14 H{sub 2} emission lines. We revealed a new [Fe ii] jet driven by radio continuum source VLA 3B. Position–velocity diagrams of the H{sub 2} 1−0 S(1) λ2.122 μm line show multiple velocity peaks. The kinematics may be explained by a geometrical bow shock model. We detected a component of H{sub 2} emission at the systemic velocity (V{sub LSR} = −10.2 km s{sup −1}) along the whole slit in all slit positions, which may arise from the ambient photodissociation region. Low-velocity gas dominates the molecular hydrogen emission from knots A and B in HH 167, which is close to the systemic velocity; [Fe ii] emission lines are detected farther from the systemic velocity, at V{sub LSR} = −100–−130 km s{sup −1}. We infer that the H{sub 2} emission arises from shocked gas entrained by a high-velocity outflow. Population diagrams of H{sub 2} lines imply that the gas is thermalized at a temperature of 2500–3000 K and the emission results from shock excitation.

  12. New Measurement of Singly Ionized Selenium Spectra by High Resolution Fourier Transform and Grating Spectroscopy (United States)

    Hala, Noman; Nave, G.; Kramida, A.; Ahmad, T.; Nahar, S.; Pradhan, A.


    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.

  13. IR and UV spectroscopic analysis of TBP complexes

    International Nuclear Information System (INIS)

    Azzouz, A.; Berrak, A.; Seridi, L.; Attou, M.


    The complexity of TBP molecule and the limited number of references stimulated the elaboration of this report. The spectroscopic of TBP and its complexes in the IR and UV fields permitted to elucidate or to confirm certain aspects concerning the solvation phenomenum. In IR spectroscopy, the stretching band of the P→O bond only is characteristic of the complex formed. The position of this band gives sufficient information about the kind and the stability of a complex. The TBP electronic spectra are characterized by two bands (200-220 nm) 1 and (268-290 nm) 2 whose intensity ratio (2/1) is about 0,13. The solvent nature seems to influence the positions of these bands and that of the inflexion point. The band 2 disappears when the TBP is complexed and the position and the intensity of the band 1 depend upon the complex nature

  14. Parameterization of rotational spectra

    International Nuclear Information System (INIS)

    Zhou Chunmei; Liu Tong


    The rotational spectra of the strongly deformed nuclei with low rotational frequencies and weak band mixture are analyzed. The strongly deformed nuclei are commonly encountered in the rare-earth region (e. g., 150 220). A lot of rotational band knowledge are presented

  15. Atomic Spectra Database (ASD) (United States)

    SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.


    Energy Technology Data Exchange (ETDEWEB)

    Yamagishi, M. [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency, Chuo-ku, Sagamihara 252-5210 (Japan); Kaneda, H.; Ishihara, D.; Oyabu, S.; Suzuki, T.; Nishimura, A.; Kohno, M. [Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602 (Japan); Onaka, T.; Ohashi, S. [Graduate School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Nagayama, T.; Matsuo, M. [Graduate School of Science and Engineering, Kagoshima University, 1-21-35 Korimoto, Kagoshima 890-0065 (Japan); Umemoto, T.; Minamidani, T.; Fujita, S. [Nobeyama Radio Observatory, National Astronomical Observatory of Japan (NAOJ), National Institutes of Natural Sciences (NINS), 462-2, Nobeyama, Minamimaki, Minamisaku, Nagano 384-1305 (Japan); Tsuda, Y., E-mail: [Graduate School of Science and Engineering, Meisei University, 2-1-1 Hodokubo, Hino, Tokyo 191-0042 (Japan)


    We present Spitzer /IRS mid-infrared spectral maps of the Galactic star-forming region M17 as well as IRSF/SIRIUS Br γ and Nobeyama 45 m/FOREST {sup 13}CO ( J = 1–0) maps. The spectra show prominent features due to polycyclic aromatic hydrocarbons (PAHs) at wavelengths of 6.2, 7.7, 8.6, 11.3, 12.0, 12.7, 13.5, and 14.2  μ m. We find that the PAH emission features are bright in the region between the H ii region traced by Br γ and the molecular cloud traced by {sup 13}CO, supporting that the PAH emission originates mostly from photo-dissociation regions. Based on the spatially resolved Spitzer /IRS maps, we examine spatial variations of the PAH properties in detail. As a result, we find that the interband ratio of PAH 7.7  μ m/PAH 11.3  μ m varies locally near M17SW, but rather independently of the distance from the OB stars in M17, suggesting that the degree of PAH ionization is mainly controlled by local conditions rather than the global UV environments determined by the OB stars in M17. We also find that the interband ratios of the PAH 12.0  μ m, 12.7  μ m, 13.5  μ m, and 14.2  μ m features to the PAH 11.3  μ m feature are high near the M17 center, which suggests structural changes of PAHs through processing due to intense UV radiation, producing abundant edgy irregular PAHs near the M17 center.

  17. Excited-state kinetics of the carotenoid S//1 state in LHC II and two-photon excitation spectra of lutein and beta-carotene in solution Efficient Car S//1 yields Chl electronic energy transfer via hot S//1 states?

    CERN Document Server

    Walla, P J; Linden, Patricia A; Ohta, Kaoru


    The excited-state dynamics of the carotenoids (Car) in light- harvesting complex II (LHC II) of Chlamydomonas reinhardtii were studied by transient absorption measurements. The decay of the Car S //1 population ranges from similar to 200 fs to over 7 ps, depending on the excitation and detection wavelengths. In contrast, a 200 fs Car S//1 yields Chlorophyll (Chl) energy transfer component was the dominant time constant for our earlier two-photon fluorescence up- conversion measurements (Walla, P.J. ; et al. J. Phys. Chem. B 2000, 104, 4799-4806). We also present the two-photon excitation (TPE) spectra of lutein and beta-carotene in solution and compare them with the TPE spectrum of LHC II. The TPE-spectrum of LHC II has an onset much further to the blue and a width that is narrower than expected from comparison to the S//1 fluorescence of lutein and beta-carotene in solution. Different environments may affect the shape of the S//1 spectrum significantly. To explain the blue shift of the TPE spectrum and the d...

  18. (E)-3-(2-Alkyl-10H-phenothiazin-3-yl)-1-arylprop-2-en-1-ones: Preparative, IR, NMR and DFT study on their substituent-dependent reactivity in hydrazinolysis and sonication-assisted oxidation with copper(II)nitrate. (United States)

    Găină, Luiza; Csámpai, Antal; Túrós, György; Lovász, Tamás; Zsoldos-Mády, Virág; Silberg, Ioan A; Sohár, Pál


    A series of novel 3(5)-aryl/ferrocenyl-5(3)-phenothiazinylpyrazoles and pyrazolines were obtained by substituent-dependent regioselective condensation of the corresponding (E)-3-(2-alkyl-10H-phenothiazin-3-yl)-1-aryl/ferrocenylprop-2-en-1-one with hydrazine or methylhydrazine in acetic acid. The different propensity of the primary formed beta-hydrazino adducts to undergo competitive retro-Mannich reaction was interpreted in terms of tautomerisation equilibrium constants calculated by DFT using a solvent model. The regioselectivity of the cyclisation reactions with methylhydrazine and the substituent-dependent redox properties of pyrazolines were also rationalized by comparative DFT calculations performed for simplified model molecules. On the effect of ultrasound-promoted oxidation with copper(II)nitrate phenothiazine-containing pyrazolines, enones and oxo-compounds were selectively transformed into sulfoxides. Only one sulfoxide enone was partially converted into an oxirane derivative. The structure of the novel products was determined by IR and NMR spectroscopy including COSY, HSQC, HMBC and DNOE measurements.

  19. Critical Dispersion-Theory Tests of Silicon's IR Refractive Index (United States)

    Karstens, William; Smith, D. Y.

    Silicon strongly absorbs both visible and UV light, but is highly transparent in the IR. Hence, it is a common choice for infrared windows and lenses. However, optical design is hindered by literature index values that disagree by up to 1%. In contrast optical-glass indices are known to 0.01% or better. The most widely available silicon IR indices are based on bulk measurements using either Snell's-Law refraction by a prism or channel-spectra interference of front- and backsurface reflections from a planar sample. To test the physical acceptability of these data, we have developed criteria based on a Taylor expansion of the Kramers-Kronig relation for the index at energies below strong inter-band transitions. These tests require that the coefficients of the series in powers of energy squared must be positive within the region of transparency. This is satisfied by essentially all prism measurements; their small scatter arises primarily from impurities and doping. In contrast, channel-spectra data fail in the second and third coefficients. A review of the experimental analysis indicates three problems besides purity: incorrect channel number arising from a channel-spectra model that neglects spectrum distortion by the weak lattice absorption; use of a series expansion of mixed parity in photon energy to describe the even-parity index; and use of an incorrect absorption energy in the Li-Sellmeier dispersion formula. Recommendations for IR index values for pure silicon will be discussed. Supported in part by the US Department of Energy, Office of Science, Office of Nuclear Physics under contract DE-AC02-06CH11357.

  20. Using Fourier transform IR spectroscopy to analyze biological materials (United States)

    Baker, Matthew J; Trevisan, Júlio; Bassan, Paul; Bhargava, Rohit; Butler, Holly J; Dorling, Konrad M; Fielden, Peter R; Fogarty, Simon W; Fullwood, Nigel J; Heys, Kelly A; Hughes, Caryn; Lasch, Peter; Martin-Hirsch, Pierre L; Obinaju, Blessing; Sockalingum, Ganesh D; Sulé-Suso, Josep; Strong, Rebecca J; Walsh, Michael J; Wood, Bayden R; Gardner, Peter; Martin, Francis L


    IR spectroscopy is an excellent method for biological analyses. It enables the nonperturbative, label-free extraction of biochemical information and images toward diagnosis and the assessment of cell functionality. Although not strictly microscopy in the conventional sense, it allows the construction of images of tissue or cell architecture by the passing of spectral data through a variety of computational algorithms. Because such images are constructed from fingerprint spectra, the notion is that they can be an objective reflection of the underlying health status of the analyzed sample. One of the major difficulties in the field has been determining a consensus on spectral pre-processing and data analysis. This manuscript brings together as coauthors some of the leaders in this field to allow the standardization of methods and procedures for adapting a multistage approach to a methodology that can be applied to a variety of cell biological questions or used within a clinical setting for disease screening or diagnosis. We describe a protocol for collecting IR spectra and images from biological samples (e.g., fixed cytology and tissue sections, live cells or biofluids) that assesses the instrumental options available, appropriate sample preparation, different sampling modes as well as important advances in spectral data acquisition. After acquisition, data processing consists of a sequence of steps including quality control, spectral pre-processing, feature extraction and classification of the supervised or unsupervised type. A typical experiment can be completed and analyzed within hours. Example results are presented on the use of IR spectra combined with multivariate data processing. PMID:24992094

  1. Combined spectroscopic and molecular docking techniques to study interaction of Zn (II) DiAmsar with serum albumins

    Energy Technology Data Exchange (ETDEWEB)

    Bardajee, Ghasem Rezanejade, E-mail:; Hooshyar, Zari; Shafagh, Pegah; Ghiasvand, Samira; Kakavand, Nahaleh


    Zinc (II) diamine-sarcophagine (Zn (II) DiAmsar) as a water soluble hexadentate ligand was synthesized and characterized by nuclear magnetic resonance (NMR), Fourier transform infrared (FT-IR) and UV–visible (UV–vis) spectroscopy. The bindings of Zn (II) DiAmsar with human serum albumin (HSA) and bovine serum albumin (BSA) were investigated under the simulative physiological conditions. To study this binding, the fluorescence spectra in combination with FT-IR, UV–vis, cyclic voltammetry (CV), and molecular docking techniques were used in the present work. The results indicate that Zn (II) DiAmsar quenched effectively the intrinsic fluorescence of HSA and BSA via a static quenching process. The fluorescence quenching data was also used to determine binding sites and binding constants at different temperatures. The calculated thermodynamic parameters (∆G°, ∆H°, and ∆S°) suggest that the binding process occurs spontaneously by involving hydrogen bond and van der Waals interactions. The distance between HSA (or BSA) as a donor and Zn (II) DiAmsar as an acceptor was obtained according to fluorescence resonance energy transfer (FRET). In addition, the docking results revealed the possible binding sites and assess the microenvironment around the bounded Zn (II) DiAmsar.

  2. Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of Co(II)- picolinate complex

    Energy Technology Data Exchange (ETDEWEB)

    Tamer, Ömer, E-mail:; Avcı, Davut; Atalay, Yusuf


    A cobalt(II) complex of picolinate was synthesized, and its structure was fully characterized by the applying of X-ray diffraction method as well as FT-IR, FT-Raman and UV–vis spectroscopies. In order to both support the experimental results and convert study to more advanced level, density functional theory calculations were performed by using B3LYP level. Single crystal X-ray structural analysis shows that cobalt(II) ion was located to the center of distorted octahedral geometry. The C=O, C=C and C=N stretching vibrations were found as highly active and strong peaks, inducing the molecular charge transfer within Co(II) complex. The small energy gap between frontier molecular orbital energies was another indicator of molecular charge transfer interactions within Co(II) complex. The nonlinear optical properties of Co(II) complex were investigated at DFT/B3LYP level, and the hypepolarizability parameter was found to be decreased due to the presence of inversion symmetry. The natural bond orbital (NBO) analysis was performed to investigate molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength for Co(II) complex. Finally, molecular electrostatic potential (MEP) and spin density distributions for Co(II) complex were evaluated. - Highlights: • Co(II) complex of picolinate was prepared. • Its FT-IR, FT-Raman and UV–vis spectra were measured. • DFT calculations were performed to support experimental results. • Small HOMO-LUMO energy gap is an indicator of molecular charge transfer. • Spin density localized on Co(II) as well as O and N atoms.

  3. Synthesis and Fluorescence Spectra of Triazolylcoumarin Fluorescent Dyes

    Institute of Scientific and Technical Information of China (English)

    PENG Xian-fu; LI Hong-qi


    Much attention is devoted to fluorescent dyes especially those with potential in versatile applications. Reactions under "click" conditions between nonfluorescent 3 - azidocoumarins and terminal alkynes produced 3 -(1, 2, 3- triazol- 1 - yl)cournarins, a novel type of fluorescent dyes with intense fluorescence. The structures of the new coumarins were characterized by 1H NMR, MS, and IR spectra. Fluorescence spectra measurement demonstrated excellent fluorescence performance of the triazolylcoumarins and this click reaction is a promising candidate for bioconjugation and bioimaging applications since both azide and alkynes are quite inert to biological systems.

  4. Oferta ir akceptas vartojimo sutartyse


    Ežerskytė, Ramunė


    Sutarčiai sudaryti paprastai reikia, kad viena šalis pasiūlytų sudaryti sutartį (oferta), o kita šalis sutiktų su pasiūlymu (akceptas). Sutarčių įvairovėje išskiriamos vartojimo sutartys, kurios dėl silpnesnės šalies apsaugos principo įgyvendinimo pasižymi tam tikrais ypatumais. Vartojimo sutarčių sudarymas pateikiant ofertą ir akceptą yra šio magistro baigiamojo darbo objektas. Magistro baigiamąjį darbą sudaro trys dalys. Pirmojoje darbo dalyje analizuojama vartojimo sutarties sąvoka ir spec...

  5. Synthesis and Characterization of Multimetallic Fe(II) and Mn(II ...

    African Journals Online (AJOL)

    Iron(II) and Manganese(II) complexes of the resulting ligand were obtained from its reactions with Fe(II) and Mn(II) salts in absolute methanol for the metal to ligand ratio 2:3. These complexes were characterized by Solubility, Conductivity, IR and UV-VIS spectrometry, elemental analysis and mass spectrometry. Keywords: ...

  6. Synthesis, spectroscopy, magnetic and redox behaviors of copper(II) complexes with tert-butylated salen type ligands bearing bis(4-aminophenyl)ethane and bis(4-aminophenyl)amide backbones. (United States)

    Kasumov, Veli T; Yerli, Yusuf; Kutluay, Aysegul; Aslanoglu, Mehmet


    New salen type ligands, N,N'-bis(X-3-tert-butylsalicylidene)-4,4'-ethylenedianiline [(X=H (1), 5-tert-butyl (2)] and N,N'-bis(X-3-tert-butylsalicylidene)-4,4'-amidedianiline [X=H (3), 5-tert (4)] and their copper(II) complexes 5-8, have been synthesized. Their spectroscopic (IR, (1)H NMR, UV/vis, ESR) properties, as well as magnetic and redox-reactivity behavior are reported. IR spectra of 7 and 8 indicate the coordination of amide oxygen atoms of 3 and 4 ligands to Cu(II). The solid state ESR spectra of 5-8 exhibits less informative exchange narrowed isotropic or anisotropic signals with weak unresolved low field patterns. The magnetic moments of 5 (2.92 μ(B) per Cu(II)) and 6 (2.79 μ(B) per Cu(II)) are unusual for copper(II) complexes and considerably higher than those for complexes 7 and 8. Cryogenic measurements (300-10 K) show weak antiferromagnetic exchange interactions between the copper(II) centers in complexes 6 and 8. The results of electrochemical and chemical redox-reactivity studies are discussed. Copyright © 2012 Elsevier B.V. All rights reserved.

  7. Deposition and characterization of IrOx nanofoils on carbon nanotube templates by reactive magnetron sputtering

    International Nuclear Information System (INIS)

    Chen, Yi-Min; Cai, Jhen-Hong; Huang, Ying-Sheng; Lee, Kuei-Yi; Tsai, Dah-Shyang; Tiong, Kwong-Kau


    Large surface area IrO x nanofoils (IrO x NF) were deposited on multi-wall carbon nanotube (MWCNT) templates, forming IrO x /MWCNT nanocomposites, by reactive radio frequency magnetron sputtering using Ir metal target. The structural and spectroscopic properties of IrO x NF were characterized. The micrographs of field emission scanning electron microscopy showed the formation of foil-like structure for the as-deposited samples. Transmission electron microscopy analysis revealed the contiguous presence of glassy iridium oxide, iridium metal, and iridium dioxide nanocrystals in the foil. X-ray photoelectron spectroscopy analysis provided the information of the oxidation states and the stoichiometry of IrO x NF. Raman spectra revealed the amorphous-like phase of the as-deposited IrO x NF. The nanofoil structure provided ultra-high surface area for electrical charge storage which made the IrO x /MWCNT nanocomposites as an attractive candidate for the supercapacitor applications.

  8. A Rapid Method of Crude Oil Analysis Using FT-IR Spectroscopy

    African Journals Online (AJOL)


    Nigerian Journal of Basic and Applied Science (June,2016), 24(1): 47-55 ... ABSTRACT: This study determines the viability of the use of Fourier Transform ... IR spectra of Crude oil sample containing a mixture of both degraded (sample 151).

  9. Optical properties of reduced graphene oxide and CuFe2O4 composites in the IR region (United States)

    Ma, De-yue; Li, Xiao-xia; Guo, Yu-xiang; Zeng, Yu-run


    The complex refractive index of reduced graphene oxide and CuFe2O4 composites prepared by hydrothermal method was calculated using infrared Micro-reflective spectra and K-K relation, and the calculation errors were analyzed according to its IR transmission and spectral reflectivity calculated by Fresnel formula. And then normal emissivity of the composite in IR atmospheric window was calculated by means of Fresnel formula and modified refraction angle formula. The calculation accuracy was verified by comparing measured normal total emissivity with the calculated one. The results show that complex refractive index and normal emissivity calculated by the formulas have a high accuracy. It has been found that the composite has a good absorption and radiation characteristics in IR atmospheric window and a strong scattering ability in middle IR region by analyzing its extinction, absorption and radiation properties in IR region. Therefore, it may be used as IR absorption, extinction and radiation materials in some special fields.

  10. X-ray absorption spectra and emission spectra of plasmas

    International Nuclear Information System (INIS)

    Peng Yonglun; Yang Li; Wang Minsheng; Li Jiaming


    The author reports a theoretical method to calculate the resolved absorption spectra and emission spectra (optically thin) of hot dense plasmas. Due to its fully relativistic treatment incorporated with the quantum defect theory, it calculates the absorption spectra and emission spectra for single element or multi-element plasmas with little computational efforts. The calculated absorption spectra of LTE gold plasmas agree well with the experimental ones. It also calculates the optical thin emission spectra of LTE gold plasmas, which is helpful to diagnose the plasmas of relevant ICF plasmas. It can also provide the relevant parameters such as population density of various ionic stages, precise radiative properties for ICF studies

  11. Biologically active new Fe(II, Co(II, Ni(II, Cu(II, Zn(II and Cd(II complexes of N-(2-thienylmethylenemethanamine

    Directory of Open Access Journals (Sweden)

    C. SPÎNU


    Full Text Available Iron(II, cobalt(II, nickel (II, copper (II, zinc(II and cadmium(II complexes of the type ML2Cl2, where M is a metal and L is the Schiff base N-(2-thienylmethylenemethanamine (TNAM formed by the condensation of 2-thiophenecarboxaldehyde and methylamine, were prepared and characterized by elemental analysis as well as magnetic and spectroscopic measurements. The elemental analyses suggest the stoichiometry to be 1:2 (metal:ligand. Magnetic susceptibility data coupled with electronic, ESR and Mössbauer spectra suggest a distorted octahedral structure for the Fe(II, Co(II and Ni(II complexes, a square-planar geometry for the Cu(II compound and a tetrahedral geometry for the Zn(II and Cd(II complexes. The infrared and NMR spectra of the complexes agree with co-ordination to the central metal atom through nitrogen and sulphur atoms. Conductance measurements suggest the non-electrolytic nature of the complexes, except for the Cu(II, Zn(II and Cd(II complexes, which are 1:2 electrolytes. The Schiff base and its metal chelates were screened for their biological activity against Escherichia coli, Staphylococcus aureus and Pseudomonas aeruginosa and the metal chelates were found to possess better antibacterial activity than that of the uncomplexed Schiff base.

  12. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy (United States)

    Qu, Lei; Chen, Jian-bo; Zhang, Gui-Jun; Sun, Su-qin; Zheng, Jing


    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p = 0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR.

  13. Climate Prediction Center IR 4km Dataset (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — CPC IR 4km dataset was created from all available individual geostationary satellite data which have been merged to form nearly seamless global (60N-60S) IR...

  14. Synthesis, crystal structure and excellent photoluminescence properties of copper (II and cobalt (II complexes with Bis(1[(4-butylphenylimino]methyl naphthalen-2-ol Schiff base

    Directory of Open Access Journals (Sweden)

    V.B. Nagaveni


    Full Text Available Copper (II and Cobalt (II metal complexes (4a- and 4b-complexes using Schiff base ligand 1-[(4-butylphenylimino]methyl naphthalen-2-ol (3 have been synthesized. The single crystals of Copper (II and Cobalt (II complex phosphors were grown and characterized by Fourier-Transform Infrared (FT-IR, single crystal X-ray diffraction (XRD, SEM (Scanning Electron Microscope and EDS (Energy Dispersive X-ray spectroscopy. Photoluminescence study of the phosphors revealed the presence of excitation peaks at 333 nm and 360 nm for 4a-complex (λemi = 495 nm and excitation peaks at 300 nm and 360 nm for 4b-complex (λemi = 496 nm. The calculated CCT values of the complexes pointed out that these materials can be used to obtain cold white light from the light emitting devices. Diffuse reflectance spectra (DRS showed the measured band gap energies of 1.78 eV and 1.44 eV for Cu (II and Co (II complexes, respectively. It is concluded that the 4a- and 4b-complexes become white and blue green light emitting diodes respectively and will be useful in the development of strong electroluminescent materials. Keywords: 1[(4-butylphenylimino]methylnaphthalen-2-ol, Schiff base, Cu (II and Co (IIcomplex, Photoluminescence, Single crystal XRD, OLED

  15. Synthesis, spectral, thermal studies and electrical conductivity of Co (II) and Ni (II) complexes 3-[4-dimethylaminophenyl]-1-(2-pyridyl) prop-2-en-1-one (DMAPP)

    Energy Technology Data Exchange (ETDEWEB)

    Gaber, Mohamed, E-mail: [Chemistry Department, Faculty of Science, Tanta University, 31527 Tanta (Egypt); Al-Daly, Samy; Fayed, Tarek [Chemistry Department, Faculty of Science, Tanta University, 31527 Tanta (Egypt); El-Sayed, Yousif [Department of Chemistry, Faculty of Science, Tanta University, Tanta (Egypt)


    Co(II) and Ni(II) complexes of 3-[4-dimethylaminophenyl]-1-(2-pyridyl)prop-2-en-1-one have been prepared and characterized on the basis of elemental analyses, molar conductance, magnetic susceptibility measurements, IR, electronic spectra as well as thermal studies. The magnetic and spectral studies suggested the octahedral geometry for Co(II) and Ni(II) complexes. The kinetic parameters of the thermal decomposition stages have been evaluated using Coats–Redfern method. The electrical conductivity of the titled ligand and its Co(II) complexes was studied. The effects of different alcoholic solvents, pH and temperature on the complexation formation were considered. Also, the effect of Co(II) and Ni(II) ions on the emission spectrum of the free DMAPP was assigned. The stoichiometry of the metal complexes, the conditional formation constant, free energy, Beer{sup '}s law, molar extinction coefficient as well as specific absorptivity were evaluated. The ability of using the titled ligand as metalochromic indicator in complexometric titration was studied.

  16. Lattice vibration spectra. 16

    International Nuclear Information System (INIS)

    Lutz, H.D.; Willich, P.


    The FIR absorption spectra of pyrite type compounds RuS 2 , RuSsub(2-x)Sesub(x), RuSe 2 , RuTe 2 , OsS 2 , OsSe 2 , and PtP 2 as well as loellingite type phosphides FeP 2 , RuP 2 , and OsP 2 are reported. For RuS 2 , RuSe 2 , RuTe 2 , OsS 2 , and PtP 2 all of the five infrared allowed modes (k = 0) are observed. As a first result of a numerical normal coordinate treatment vibration forms of pyrite structure are communicated. The spectra show that lattice forces of corresponding sulfides, tellurides, and phosphides are about the same strength, but increase strongly by substitution of iron by ruthenium and especially of ruthenium by osmium. The lattice constants of the RuSsub(2-x)Sesub(x) solid solution obey Vegard's rule. (author)

  17. Deconvoluting double Doppler spectra

    International Nuclear Information System (INIS)

    Ho, K.F.; Beling, C.D.; Fung, S.; Chan, K.L.; Tang, H.W.


    The successful deconvolution of data from double Doppler broadening of annihilation radiation (D-DBAR) spectroscopy is a promising area of endeavour aimed at producing momentum distributions of a quality comparable to those of the angular correlation technique. The deconvolution procedure we test in the present study is the constrained generalized least square method. Trials with computer simulated DDBAR spectra are generated and deconvoluted in order to find the best form of regularizer and the regularization parameter. For these trials the Neumann (reflective) boundary condition is used to give a single matrix operation in Fourier space. Experimental D-DBAR spectra are also subject to the same type of deconvolution after having carried out a background subtraction and using a symmetrize resolution function obtained from an 85 Sr source with wide coincidence windows. (orig.)

  18. Drift and transmission FT-IR spectroscopy of forest soils: an approach to determine decomposition processes of forest litter

    International Nuclear Information System (INIS)

    Haberhauer, G.; Gerzabek, M.H.


    A method is described to characterize organic soil layers using Fourier transformed infrared spectroscopy. The applicability of FT-IR, either dispersive or transmission, to investigate decomposition processes of spruce litter in soil originating from three different forest sites in two climatic regions was studied. Spectral information of transmission and diffuse reflection FT-IR spectra was analyzed and compared. For data evaluation Kubelka Munk (KM) transformation was applied to the DRIFT spectra. Sample preparation for DRIFT is simpler and less time consuming in comparison to transmission FT-IR, which uses KBr pellets. A variety of bands characteristics of molecular structures and functional groups has been identified for these complex samples. Analysis of both transmission FT-IR and DRIFT, showed that the intensity of distinct bands is a measure of the decomposition of forest litter. Interferences due to water adsorption spectra were reduced by DRIFT measurement in comparison to transmission FT-IR spectroscopy. However, data analysis revealed that intensity changes of several bands of DRIFT and transmission FT-IR were significantly correlated with soil horizons. The application of regression models enables identification and differentiation of organic forest soil horizons and allows to determine the decomposition status of soil organic matter in distinct layers. On the basis of the data presented in this study, it may be concluded that FT-IR spectroscopy is a powerful tool for the investigation of decomposition dynamics in forest soils. (author)

  19. Spectra, Winter 2014 (United States)


    additional copies or more information, please email LEADINGEDGE 1 Contents 30 Navy Launches UAV from Submerged Submarine 31... multitasking have become mainstream concerns. For example, the New York Times in 2005 and Time magazine in 2006 both reported stories about...interruptions and multitasking , and how they affect performance by increasing human er- ror. In 2005, the information technol- ogy research firm Basex

  20. Thermoluminescence spectra of amethyst

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Q. [Suzhou Railway Teachers College (China). Dept. of Physics; Yang, B. [Beijing Normal University (China). Dept. of Physics; Wood, R.A.; White, D.R.R.; Townsend, P.D.; Luff, B.J. [Sussex Univ., Brighton (United Kingdom). School of Mathematical and Physical Sciences


    Thermoluminescence and cathodoluminescence data from natural and synthetic amethyst and synthetic quartz samples are compared. The spectra include features from the quartz host lattice and from impurity-generated recombination sites. Emission features exist throughout the wavelength range studied, 250-800 nm. The near infrared emission at 740-750 nm appears to be characteristic of the amethyst and is proposed to be due to Fe ion impurity. (Author).

  1. OSL, TL and IRSL emission spectra of sedimentary quartz and feldspar samples

    International Nuclear Information System (INIS)

    Lomax, Johanna; Mittelstraß, Dirk; Kreutzer, Sebastian; Fuchs, Markus


    This contribution presents a variety of different luminescence emission spectra from sedimentary feldspar and quartz samples under various stimulation modes. These are green stimulated quartz (OSL-) spectra, quartz TL spectra, feldspar IRSL and post-IR IRSL spectra. A focus was set at recording OSL and IRSL spectra at elevated stimulation temperatures such as routinely applied in luminescence dating. This was to test whether optical stimulation at elevated temperatures results in a shift of emission peaks. For OSL emissions of quartz, this has so far not been tested. In case of feldspar emissions, post-IR IRSL conditions, hence IRSL emissions at a low temperature, directly followed by high temperature post-IRSL emissions, are explicitly investigated. All spectra were recorded using a new system incorporated into a Lexsyg luminescence reader. Thus, this study, besides presenting new spectral data, also serves as a feasibility study for this new device. It is shown that (a) the new device is capable of automatically measuring different sorts of spectra, also at elevated temperatures, (b) known thermally and optically stimulated peak emissions of quartz and feldspar are confirmed, (c) obtained IRSL and OSL spectra indicate that there is no significant relation between peak emission and stimulation temperature. - Highlights: • We have measured OSL, IRSL and TL emission spectra of sedimentary quartz and feldspar samples. • Spectral analyses were performed at elevated stimulation temperatures. • Emission spectra show very little variation with stimulation temperatures.

  2. Radioluminescence dating: the IR emission of feldspar

    International Nuclear Information System (INIS)

    Schilles, Thomas.; Habermann, Jan


    A new luminescence reader for radioluminescence (RL) measurements is presented. The system allows detection of RL emissions in the near infrared region (IR). Basic bleaching properties of the IR-RL emission of feldspars are investigated. Sunlight-bleaching experiments as a test for sensitivity changes are presented. IR-bleaching experiments were carried out to obtain information about the underlying physical processes of the IR-RL emission

  3. Transition metal complexes with thiosemicarbazide-based ligands. Part 60. Reactions of copper(II bromide with pyridoxal S-methylisothiosemicarbazone (PLITSC. Crystal structure of [Cu(PLITSC−HH2O]Br•H2O

    Directory of Open Access Journals (Sweden)

    Leovac Vukadin M.


    Full Text Available The synthesis and structural characterization of a square-planar copper(II complex with pyridoxal S-methylisothiosemicarbazone (PLITSC of the formula [Cu(PLITSC−HH2O]Br•H2O (1 as the first Cu(II complex with monoanionic form of this ligand were described. Complex 1 together with two previously synthesized complexes [Cu(PLITSCBr2] (2 and [Cu(PLITSCBr(MeOH]Br (3 were characterized by elemental analysis, IR and electronic spectra and also by the methods of thermal analysis, conductometry and magnetochemistry. [Projekat Pokrajisnkog sekretarijata za nauku i tehnoloski razvoj Vojvodine i Ministarstva nauke Republike Srbije, br. 172014

  4. Auger spectra of alkanes

    International Nuclear Information System (INIS)

    Rye, R.R.; Jennison, D.R.; Houston, J.E.


    The gas-phase Auger line shapes of the linear alkanes C 1 through C 6 and of neopentane are presented and analyzed. The general shape of the spectra are characteristic of carbon in a tetrahedral environment with the major feature in all cases occurring at approx.249 eV. The relatively large spectral changes found between methane and ethane results from the direct interaction of the terminal methyl groups in ethane, and the spectra of the higher alkanes are shown to be a composite of contributions from terminal methyl and interior methylene group carbon atoms. Theoretical analysis based on a one-electron approximation is shown to be capable of making a molecular orbital assignment by comparing calculated vertical transitions to features in the Auger spectra of ethane and propane, and, in the case of ethane, of differentiating between the 2 E/sub g/ and 2 A/sub 1g/ assignment of the ground state of (C 2 H 6 ) + . A one-electron based molecular orbital treatment, however, is shown to partially break down in propane and neopentane. Analysis of neopentane and the observed absence of any noticeable major peak energy shift with increasing molecular size (as predicted by the one-electron treatment) suggests that some Auger final states occur in which both valence holes are localized on the same subunit of the molecule

  5. Pattern recognition in spectra

    International Nuclear Information System (INIS)

    Gebran, M; Paletou, F


    We present a new automated procedure that simultaneously derives the effective temperature T eff , surface gravity log g , metallicity [ Fe/H ], and equatorial projected rotational velocity v e sin i for stars. The procedure is inspired by the well-known PCA-based inversion of spectropolarimetric full-Stokes solar data, which was used both for Zeeman and Hanle effects. The efficiency and accuracy of this procedure have been proven for FGK, A, and late type dwarf stars of K and M spectral types. Learning databases are generated from the Elodie stellar spectra library using observed spectra for which fundamental parameters were already evaluated or with synthetic data. The synthetic spectra are calculated using ATLAS9 model atmospheres. This technique helped us to detect many peculiar stars such as Am, Ap, HgMn, SiEuCr and binaries. This fast and efficient technique could be used every time a pattern recognition is needed. One important application is the understanding of the physical properties of planetary surfaces by comparing aboard instrument data to synthetic ones. (paper)

  6. Infrared Spectra and Optical Constants of Elusive Amorphous Methane (United States)

    Gerakines, Perry A.; Hudson, Reggie L.


    New and accurate laboratory results are reported for amorphous methane (CH4) ice near 10 K for the study of the interstellar medium (ISM) and the outer Solar System. Near- and mid-infrared (IR) data, including spectra, band strengths, absorption coefficients, and optical constants, are presented for the first time for this seldom-studied amorphous solid. The apparent IR band strength near 1300 cm(exp -1) (7.69 micrometer) for amorphous CH4 is found to be about 33% higher than the value long used by IR astronomers to convert spectral observations of interstellar CH4 into CH4 abundances. Although CH4 is most likely to be found in an amorphous phase in the ISM, a comparison of results from various laboratory groups shows that the earlier CH4 band strength at 1300 cm(exp -1) (7.69 micrometer) was derived from IR spectra of ices that were either partially or entirely crystalline CH4 Applications of the new amorphous-CH4 results are discussed, and all optical constants are made available in electronic form.

  7. Crystallographic data and vibrational spectra of some tellurium containing perovskites of the type A/sub 3/sup(II)B/sub 2/sup(III)TeO/sub 9/

    Energy Technology Data Exchange (ETDEWEB)

    Botto, I L; Baran, E J [La Plata Univ. Nacional (Argentina). Facultad de Ciencias Exactas


    The preparation of some new mixed oxides, of the type Sr/sub 3/M/sub 2/TeO/sub 9/ (M = Al, Ga, In) and Ca/sub 3/M/sub 2/TeO/sub 9/ (M = Al, Ga, In, Co, Fe, Cr) is described, which are structurally related to the perovskite. The unit cell parameters of these phases have been determined from the corresponding powder diagrams. The vibrational spectra are recorded and assigned and the force constants for the TeO/sub 6/ units present in these lattices are calculated. It is also shown, that the incorporation of trivalent lanthanide cations in these systems is only possible in a limited extent.

  8. Solvent-Induced Change of Electronic Spectra and Magnetic Susceptibility of Co(II) Coordination Polymer with 2,4,6-Tris(4-pyridyl)-1,3,5-triazine. (United States)

    Polunin, Ruslan A; Burkovskaya, Nataliya P; Satska, Juliya A; Kolotilov, Sergey V; Kiskin, Mikhail A; Aleksandrov, Grigory G; Cador, Olivier; Ouahab, Lahcène; Eremenko, Igor L; Pavlishchuk, Vitaly V


    One-dimensional coordination polymer [Co(Piv)2(4-ptz)(C2H5OH)2]n (compound 1, Piv(-) = pivalate, 4-ptz = 2,4,6-tris(4-pyridyl)-1,3,5-triazine) was synthesized by interaction of Co(II) pivalate with 4-ptz. Desolvation of 1 led to formation of [Co(Piv)2(4-ptz)]n (compound 2), which adsorbed N2 and H2 at 78 K as a typical microporous sorbent. In contrast, absorption of methanol and ethanol by 2 at 295 K led to structural transformation probably connected with coordination of these alcohols to Co(II). Formation of 2 from 1 was accompanied by change of color of sample from orange to brown and more than 2-fold decrease of molar magnetic susceptibility (χM) in the temperature range from 2 to 300 K. Resolvation of 2 by ethanol or water resulted in restoration of spectral characteristics and χM values almost to the level of that of 1. χMT versus T curves for 1 and samples, obtained by resolvation of 2 by H2O or C2H5OH, were fitted using a model for Co(II) complex with zero-field splitting of this ion.

  9. VizieR Online Data Catalog: IR-bright MSX sources in the SMC with Spitzer/IRS (Kraemer+, 2017) (United States)

    Kraemer, K. E.; Sloan, G. C.; Wood, P. R.; Jones, O. C.; Egan, M. P.


    Our original set of infrared spectra of MSX SMC sources was obtained in Spitzer Cycle 1 (Program ID 3277, P.I. M. Egan). This program included 35 targets from the MSX SMC catalog. 24 targets were discussed in previous papers; this paper examines the remaining 11 sources in the sample. We also selected 4 objects in the MSX SMC catalog with similar photometric characteristics in an effort to uncover additional sources with crystalline dust. We observed these targets in Spitzer Cycle 3 (Program ID 30355, P.I. J. Houck). See tables 1 and 2 for observation data and basic properties of the targets. Table 3 lists 20 additional MSX SMC sources that were observed by other Spitzer IRS programs. Overall, 59 MSX SMC sources were observed with the IRS. The spectra were observed using the low-resolution modules of the IRS, Short-Low (SL) and Long-Low (LL), which provided spectra in the 5-14 and 14-37um ranges, respectively, at a resolution between ~60 and 120. For 10 evolved stars with oxygen-rich dust in our Cycle 1 program, we obtained spectra from 0.45 to 1.03um with the Double-Beam Spectrograph at the 2.3m telescope of the Australian National University at Siding Spring Observatory. A 0.45-0.89um spectrum for one of the stars in program 30355 was also observed. These spectra have a resolution of 10Å. Tables 5-7: catalog based on the 243 sources detected in the MSX survey of the SMC, updated with positions and photometry from more recent space-based missions and ground-based surveys. See the Appendix section for more details. The SMC catalog from MSX consists of the 243 sources in the main MSX catalog (Egan+ 2003, see V/114) that lie within the region 7°

  10. Synthesis and spectroscopic studies of biologically active tetraazamacrocyclic complexes of Mn(II, Co(II, Ni(II, Pd(II and Pt(II

    Directory of Open Access Journals (Sweden)

    Monika Tyagi


    Full Text Available Complexes of Mn(II, Co(II, Ni(II, Pd(II and Pt(II were synthesized with the macrocyclic ligand, i.e., 2,3,9,10-tetraketo-1,4,8,11-tetraazacycoletradecane. The ligand was prepared by the [2 + 2] condensation of diethyloxalate and 1,3-diamino propane and characterized by elemental analysis, mass, IR and 1H NMR spectral studies. All the complexes were characterized by elemental analysis, molar conductance, magnetic susceptibility measurements, IR, electronic and electron paramagnetic resonance spectral studies. The molar conductance measurements of Mn(II, Co(II and Ni(II complexes in DMF correspond to non electrolyte nature, whereas Pd(II and Pt(II complexes are 1:2 electrolyte. On the basis of spectral studies an octahedral geometry has been assigned for Mn(II, Co(II and Ni(II complexes, whereas square planar geometry assigned for Pd(II and Pt(II. In vitro the ligand and its metal complexes were evaluated against plant pathogenic fungi (Fusarium odum, Aspergillus niger and Rhizoctonia bataticola and some compounds found to be more active as commercially available fungicide like Chlorothalonil.

  11. Novel chelating resin with cyanoguanidine group: Useful recyclable materials for Hg(II) removal in aqueous environment

    International Nuclear Information System (INIS)

    Ma Xiaojie; Li Yanfeng; Ye Zhengfang; Yang Liuqing; Zhou Lincheng; Wang Liyuan


    A novel chelating resin containing cyanoguanidine moiety has been successfully prepared by the functionalizing reaction of a macroporous bead based on chloromethylated copolymer of styrene-divinylbenzene (CMPS) with dicyandiamide (DCDA) in the presence of phase transfer catalyst. The Fourier transform-infrared spectra (FT-IR) and scanning electron microscopy (SEM) were employed in the characterization of the resulting chelating resin, meanwhile, the adsorption properties of the resin for Hg(II) were investigated by batch and column methods. The results indicated that the resin displayed a marked advantage in Hg(II) binding capacity, and the saturated adsorption capacity estimated from the Langmuir model was dramatically up to 1077 mg g -1 at 45 deg. C. Furthermore, it was found that the resin was able to selectively separate Hg(II) from multicomponent solutions with Zn(II), Cu(II), Pb(II) and Mg(II). The desorption process of Hg(II) was tested with different eluents and the ratio of the highest recovery reached to 96% under eluting condition of 1 M HCl + 10% thiourea. Consequently, the resulting chelating resin would provide a potential application for treatment process of Hg(II) containing wastewater.

  12. FT-IR spectrum of grape seed oil and quantum models of fatty acids triglycerides (United States)

    Berezin, K. V.; Antonova, E. M.; Shagautdinova, I. T.; Chernavina, M. L.; Dvoretskiy, K. N.; Grechukhina, O. N.; Vasilyeva, L. M.; Rybakov, A. V.; Likhter, A. M.


    FT-IR spectra of grape seed oil and glycerol were registered in the 650-4000 cm-1 range. Molecular models of glycerol and some fatty acids that compose the oil under study - linoleic, oleic, palmitic and stearic acids - as well as their triglycerides were developed within B3LYP/6-31G(d) density functional model. A vibrating FT-IR spectrum of grape seed oil was modeled on the basis of calculated values of vibrating wave numbers and IR intensities of the fatty acids triglycerides and with regard to their percentage. Triglyceride spectral bands that were formed by glycerol linkage vibrations were revealed. It was identified that triglycerol linkage has a small impact on the structure of fatty acids and, consequently, on vibrating wave numbers. The conducted molecular modeling became a basis for theoretical interpretation on 10 experimentally observed absorption bands in FT-IR spectrum of grape seed oil.

  13. Preliminary study of corrosion mechanisms of actinides alloys: calibration of FT-IR spectroscopy

    International Nuclear Information System (INIS)

    Magnien, Veronique; Cadignan, Marx; Faivret, Olivier; Rosa, Gaelle


    In situ analyzes of gaseous atmospheres could be performed by FT-IR spectroscopy in order to study the corrosion reactions of actinides. Nevertheless experimental conditions and the nature of studied species have a strong effect on IR absorption laws. Thus a prior calibration of our set-up is required to obtain an accurate estimation of gas concentration. For this purpose, the behavior of several air pure gases has been investigated according to their concentration from IR spectra. Reproducible results revealed subsequent increases of the most significant peak areas with gas pressure and small deviations from Beer Lambert's law. This preliminary work allowed to determine precise absorption laws for each studied pure gas in our in situ experimental conditions. Besides our FT-IR set-up was well suitable to quantitative analysis of gaseous atmosphere during corrosion reactions. Finally the effect of foreign gas will be investigated through more complex air mixtures to obtain a complete calibration network. (authors)

  14. A nanofiber functionalized with dithizone by co-electrospinning for lead (II) adsorption from aqueous media

    International Nuclear Information System (INIS)

    Deng, Jianjun; Kang, Xuejun; Chen, Liqin; Wang, Yu; Gu, Zhongze; Lu, Zuhong


    Highlights: ► We fabricated a composite electrospun nanofiber as a selective sorbent for lead (II) in PFSPE. ► The composite nanofiber was functionalized with the dithizone by co-electrospinning of the PS solution containing unbonded dithizone. ► The nanofiber was characterized by scanning electron microscope and IR spectra. ► We applied the nanofiber by packing in a cartridge. ► The nanofiber performed well in the absorption of lead (II) and was applied successfully in aqueous samples. - Abstract: An electrospun nanofiber was utilized as a sorbent in packed fiber solid phase extraction (PFSPE) for selective separation and preconcentration of lead (II). The nanofiber had a polystyrene (PS) backbone, which was functionalized with dithizone (DZ) by co-electrospinning of a PS solution containing DZ. The nanofiber exhibited its performance in a cartridge prepared by packing 5 mg of nanofiber. The nanofiber was characterized by a scanning electron microscope and IR spectra. The diameter of the nanofiber was less than 400 nm. After being activated by 2.0 mol L −1 NaOH aqueous solution, the nanofiber quantitatively sorbed lead (II) at pH 8.5, and the metal ion could be desorbed from it by three times of elution with a small volume of 0.1 mol L −1 HNO 3 aqueous solution. The breakthrough capacity was 16 μg mg −1 . The nanofiber could be used for concentration of lead (II) from water and other aqueous media, such as plasma with stable recovery in a simple and convenient manner.

  15. Closed N-shell alkali spectra

    International Nuclear Information System (INIS)

    Ellis, D.G.; Curtis, L.J.


    Term values and ionization potentials have been calculated for several ions in the promethium (N = 61) isoelectronic sequence. As the nuclear charge is increased, the ground configuration changes from 4f 13 5s 2 to 4f 14 5s giving the upper portion of the sequence an alkali-like character. According to our most recent Hartree-Fock calculations with first-order relativistic corrections, the ground term is 5s 2 S for Z > 77 (Ir XVII) and the first excited term is 5p 2 P 0 for Z > 84 (P 0 XXIV). Comparisons are made with calculations of Cowan in W XIV. The prospects for observation of these spectra in fast ion beams are discussed. (orig.)

  16. Infrared Model Spectra for Evolving Red Supergiants

    Directory of Open Access Journals (Sweden)

    Kyung-Won Suh


    Full Text Available The space and ground based infrared spectra of red supergiants are modeled and arranged in order of their evolutionary status with their theoretical model parameters. The chemical compositions of the dust shells around red supergiants are affected by the nuclear reaction and dredge-up processes of the cental stars. The processes are sensitively dependent on the initial mass, the initial chemical composition, and the evolutionary status. Miras, infrared carbon stars, and OH/IR stars have close link in their evolution in manu aspects, i,e., the chemical composition, the optical depths and the mass loss rates. The evolutionary tracks for the three classes of red supergiants on infrared two-color diagrams have been made from model calculations and IRAS observational data.

  17. Deconvolution of Positrons' Lifetime spectra

    International Nuclear Information System (INIS)

    Calderin Hidalgo, L.; Ortega Villafuerte, Y.


    In this paper, we explain the iterative method previously develop for the deconvolution of Doppler broadening spectra using the mathematical optimization theory. Also, we start the adaptation and application of this method to the deconvolution of positrons' lifetime annihilation spectra

  18. Statistical analysis of uncertainties of gamma-peak identification and area calculation in particulate air-filter environment radionuclide measurements using the results of a Comprehensive Nuclear-Test-Ban Treaty Organization (CTBTO) organized intercomparison, Part I: Assessment of reliability and uncertainties of isotope detection and energy precision using artificial spiked test spectra, Part II: Assessment of the true type I error rate and the quality of peak area estimators in relation to type II errors using large numbers of natural spectra

    International Nuclear Information System (INIS)

    Zhang, W.; Zaehringer, M.; Ungar, K.; Hoffman, I.


    In this paper, the uncertainties of gamma-ray small peak analysis have been examined. As the intensity of a gamma-ray peak approaches its detection decision limit, derived parameters such as centroid channel energy, peak area, peak area uncertainty, baseline determination, and peak significance are statistically sensitive. The intercomparison exercise organized by the CTBTO provided an excellent opportunity for this to be studied. Near background levels, the false-positive and false-negative peak identification frequencies in artificial test spectra have been compared to statistically predictable limiting values. In addition, naturally occurring radon progeny were used to compare observed variance against nominal uncertainties. The results infer that the applied fit algorithms do not always represent the best estimator. Understanding the statistically predicted peak-finding limit is important for data evaluation and analysis assessment. Furthermore, these results are useful to optimize analytical procedures to achieve the best results

  19. Optical gain tuning within IR region in type-II In0.5Ga0.5As0.8P0.2/GaAs0.5Sb0.5 nano-scale heterostructure under external uniaxial strain (United States)

    Singh, A. K.; Rathi, Amit; Riyaj, Md.; Bhardwaj, Garima; Alvi, P. A.


    Quaternary and ternary alloy semiconductors offer an extra degree of flexibility in terms of bandgap tuning. Modifications in the wave functions and alterations in optical transitions in quaternary and ternary QW (quantum well) heterostructures due to external uniaxial strain provide valuable insights on the characteristics of the heterostructure. This paper reports the optical gain in strained InGaAsP/GaAsSb type-II QW heterostructure (well width = 20 Å) under external uniaxial strain at room temperature (300 K). The entire heterostructure is supposed to be grown on InP substrate pseudomorphically. Band structure, wave functions, energy dispersion and momentum matrix elements of the heterostructure have been computed. 6 × 6 diagonalised k → ·p → Hamiltonian matrix of the system is evaluated and Luttinger-Kohn model has been applied for the band structure and wavefunction calculations. TE mode optical gain spectrum in the QW-heterostructure under uniaxial strain along [110] is calculated. Optical gain of the heterostructure as a function of 2D carrier density and temperature variation is investigated. The variation of the peak optical gain as a function of As and Sb fractions in InGaAsP as a barrier and GaAsSb as a well respectively is exhibited. For a charge carrier injection of 5 ×1012 /cm2 , the TE optical gain is 3952 cm-1 at room temperature under no external uniaxial strain. Significant increase in TE mode optical gain is observed under high external uniaxial strain (1, 5 and 10 GPa) along [110] within IR (Infrared region) region.

  20. Vibrational spectra of aminoacetonitrile

    International Nuclear Information System (INIS)

    Bak, B.; Hansen, E.L.; Nicolaisen, F.M.; Nielsen, O.F.


    The preparation of pure, stable aminoacetonitrile(1-amino, 1'-cyanomethane)CH 2 NH 2 CN (1) is described. The Raman spectrum, now complete, and a novel infrared spectrum extending over the 50-3600 cm -1 region are reported. A tentative normal vibration analysis is presented and supported by Raman and infrared data from the spectra of CH 2 NHDCN (2) and CH 2 ND 2 CN (3). The predominance of the trans rotamer may be attributed to intramolecular hydrogen bonding but this is too unimportant to influence the vibrational frequencies of gaseous 1, 2, and 3. However, large gas/liquid frequency shifts occur. (author)

  1. Spectroscopic evidence for ternary surface complexes in the lead(II)-malonic acid-hematite system (United States)

    Lenhart, J.J.; Bargar, J.R.; Davis, J.A.


    Using extended X-ray absorption fine structure (EXAFS) and attenuated total reflectance Fourier-transform infrared (ATR-FTIR) measurements, we examined the sorption of Pb(II) to hematite in the presence of malonic acid. Pb LIII-edge EXAFS measurements performed in the presence of malonate indicate the presence of both Fe and C neighbors, suggesting that a major fraction of surface-bound malonate is bonded to adsorbed Pb(II). In the absence of Pb(II), ATR-FTIR measurements of sorbed malonate suggest the formation of more than one malonate surface complex. The dissimilarity of the IR spectrum of malonate sorbed on hematite to those for aqueous malonate suggest at least one of the sorbed malonate species is directly coordinated to surface Fe atoms in an inner-sphere mode. In the presence of Pb, little change is seen in the IR spectrum for sorbed malonate, indicating that geometry of malonate as it coordinates to sorbed Pb(II) adions is similar to the geometry of malonate as it coordinates to Fe in the hematite surface. Fits of the raw EXAFS spectra collected from pH 4 to pH 8 result in average Pb-C distances of 2.98 to 3.14 A??, suggesting the presence of both four- and six-membered Pb-malonate rings. The IR results are consistent with this interpretation. Thus, our results suggest that malonate binds to sorbed Pb(II) adions, forming ternary metal-bridging surface complexes. ?? 2001 Academic Press.

  2. Observational and theoretical spectra of supernovae (United States)

    Wheeler, J. Craig; Swartz, Douglas A.; Harkness, Robert P.


    Progress in nuclear astrophysics by means of quantitative supernova spectroscopy is discussed with special concentration on type Ia, Ib and Ic and on SN 1987A. Spectral calculations continue to support an exploding C/O white dwarf as the best model of a SN Ia. Deflagration model W7 produces good maximum light spectra of SN Ia and seems to have a better composition distribution compared to delayed detonation models, but proper treatment of opacity remains a problem and the physical basis of SN Ia explosions is still not completely understood. All models for SN Ia predict large quantities of 56Co in the ejecta, but it is not clear that observations confirm this. Although the evolutionary origin of SN Ia remains uncertain, there is recent evidence that transfer of hydrogen in a binary system may be involved, as long suspected. There has been progress in comparing dynamical models with the optical/IR spectra of SN 1987A. The evolution of the [OI] λλ6300, 6364 feature and the presence of strong persistent HeI λ10 830 indicate that both the envelope and core material contribute substantially to the formation of emission lines in the nebular phase and that neither the core nor the envelope can be neglected. Blending with nearby hydrogen lines may affect both of these spectral features, thereby complicating the analysis of the lines. The effects of continuum transfer and photoionization have been included and are under study. The discrepancies between theoretical and observed spectra are due primarily to the one-dimensional hydrodynamic models. The spectral data are not consistent with the high density ``spike'' (in radial coordinate) of the core material that is predicted by all such models. Analysis of the light curves of SN Ib and SN Ic supernovae implies that there are significant differences in their physical properties. Some SN Ib have considerably more ejecta mass than SN Ic events. SN Ib require He-rich atmospheres to produce the observed strong optical lines of

  3. Industrial radiography with Ir-192 using computed radiographic technique

    International Nuclear Information System (INIS)

    Ngernvijit, Narippawaj; Punnachaiya, Suvit; Chankow, Nares; Sukbumperng, Ampai; Thong-Aram, Decho


    The aim of this research is to study the utilization of a low activity Ir-192 gamma source for industrial radiographic testing using the Computed Radiography (CR) system. Due to a photo-salbutamol Imaging Plate (I P) using in CR is much more radiation sensitive than a type II film with lead foil intensifying screen, the exposure time with CR can be significantly reduced. For short-lived gamma-ray source like Ir-192 source, the exposure time must be proportionally increased until it is not practical particularly for thick specimens. Generally, when the source decays to an activity of about 5 Ci or less, it will be returned to the manufacturer as a radioactive waste. In this research, the optimum conditions for radiography of a 20 mm thick welded steel sample with 2.4 Ci Ir-192 was investigated using the CR system with high resolution image plate, i.e. type Bas-SR of the Fuji Film Co. Ltd. The I P was sandwiched by a pair of 0.25 mm thick Pb intensifying sere en. Low energy scattered radiations was filtered by placing another Pb sheet with a thickness of 3 mm under the cassette. It was found that the CR image could give a contrast sensitivity of 2.5 % using only 3-minute exposure time which was comparable to the image taken by the type II film with Pb intensifying screen using the exposure time of 45 minutes

  4. An optical-near-IR study of a triplet of super star clusters in the starburst core of M82

    Energy Technology Data Exchange (ETDEWEB)

    Westmoquette, M. S. [European Southern Observatory, Karl-Schwarzschild-Str. 2, D-85748 Garching bei München (Germany); Bastian, N. [Excellence Cluster Universe, Boltzmannstrasse 2, D-85748 Garching bei München (Germany); Smith, L. J. [Space Telescope Science Institute and European Space Agency, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Seth, A. C. [University of Utah, Salt Lake City, UT 84112 (United States); Gallagher III, J. S.; Ryon, J. E. [Department of Astronomy, University of Wisconsin-Madison, 5534 Sterling, 475 North Charter Street, Madison, WI 53706 (United States); O' Connell, R. W. [Department of Astronomy, University of Virginia, P.O. Box 3818, Charlottesville, VA 22903 (United States); Silich, S.; Mayya, Y. D.; González, D. Rosa [Instituto Nacional de Astrofísica, Optica y Electronica, Luis Enrique Erro 1, Tonantzintla, C.P. 72840, Puebla (Mexico); Muñoz-Tuñón, C., E-mail: [Instituto de Astrofísica de Canarias, C/vía Láctea s/n, E-38200 La Laguna, Tenerife (Spain)


    We present HST/STIS optical and Gemini/NIFS near-IR IFU spectroscopy and archival Hubble Space Telescope (HST) imaging of the triplet of super star clusters (A1, A2, and A3) in the core of the M82 starburst. Using model fits to the Space Telescope Imaging Spectrograph (STIS) spectra and the weakness of red supergiant CO absorption features (appearing at ∼6 Myr) in the NIFS H-band spectra, the ages of A2 and A3 are 4.5 ± 1.0 Myr. A1 has strong CO bands, consistent with our previously determined age of 6.4 ± 0.5 Myr. The photometric masses of the three clusters are 4-7 × 10{sup 5} M{sub ☉}, and their sizes are R{sub eff} = 159, 104, 59 mas (∼2.8, 1.8, 1.0 pc) for A1, A2, and A3. The STIS spectra yielded radial velocities of 320 ± 2, 330 ± 6, and 336 ± 5 km s{sup –1} for A1, A2, and A3, placing them at the eastern end of the x{sub 2} orbits of M82's bar. Clusters A2 and A3 are in high-density (800-1000 cm{sup –3}) environments, and like A1, are surrounded by compact H II regions. We suggest the winds from A2 and A3 have stalled, as in A1, due to the high ISM ambient pressure. We propose that the three clusters were formed in situ on the outer x{sub 2} orbits in regions of dense molecular gas subsequently ionized by the rapidly evolving starburst. The similar radial velocities of the three clusters and their small projected separation of ∼25 pc suggest that they may merge in the near future unless this is prevented by velocity shearing.


    Directory of Open Access Journals (Sweden)

    A. Guerdouh


    Full Text Available The solvent extraction of copper(II and chromium(III from nitrate medium with salicylideneaniline (HL is studied as a function of various parameters: pH, concentration of salicylideneaniline, contact time and the nature of anoin (nitrate and sulfate in aqueous phase. Chromium(III is not extracted by salicylideneaniline  diluted in 1-octanol. Copper(II is only extracted by salicylideneaniline and it was found that the highest extractability achieved to 95% at pH 4.9, The stoichiometry of the extracted species was determined by using the method of slope analysis. Elemental analysis, UV–vis and IR-spectra were used to confirm the structure. It is found that the copper (II is extracted as CuL2.2H2O Their equilibrium constant, distribution coefficient, percentage extraction (%E and free energy are also calculated.

  6. Structure and linear spectroscopic properties of near IR polymethine dyes

    International Nuclear Information System (INIS)

    Webster, Scott; Padilha, Lazaro A.; Hu Honghua; Przhonska, Olga V.; Hagan, David J.; Van Stryland, Eric W.; Bondar, Mikhail V.; Davydenko, Iryna G.; Slominsky, Yuriy L.; Kachkovski, Alexei D.


    We performed a detailed experimental investigation and quantum-chemical analysis of a new series of near IR polymethine dyes with 5-butyl-7,8-dihydrobenzo[cd]furo[2,3-f]indolium terminal groups. We also synthesized and studied two neutral dyes, squaraine and tetraone, with the same terminal groups and performed a comparison of the spectroscopic properties of this set of 'near IR' dyes (polymethine, squaraine, and tetraone) with an analogous set of 'visible' dyes with simpler benzo[e]indolium terminal groups. From these measurements, we find that the dyes with dihydrobenzo[cd]furo[2,3-f]indolium terminal groups are characterized by a remarkably large shift ∼300 nm (∼200 nm for tetraone) of their absorption bands towards the red region. We discuss the difference in electronic structure for these molecules and show that the 'near IR' dyes are characterized by an additional weak fluorescence band from the higher lying excited states connected with the terminal groups. Absorption spectra for the longest polymethines are solvent-dependent and are characterized by a broadening of the main band in polar solvents, which is explained by ground state symmetry breaking and reduced charge delocalization within the polymethine chromophore. The results of these experiments combined with the agreement of quantum chemical calculations moves us closer to a predictive capability for structure-property relations in cyanine-like molecules

  7. Power-Law Template for IR Point Source Clustering (United States)

    Addison, Graeme E.; Dunkley, Joanna; Hajian, Amir; Viero, Marco; Bond, J. Richard; Das, Sudeep; Devlin, Mark; Halpern, Mark; Hincks, Adam; Hlozek, Renee; hide


    We perform a combined fit to angular power spectra of unresolved infrared (IR) point sources from the Planck satellite (at 217,353,545 and 857 GHz, over angular scales 100 clustered power over the range of angular scales and frequencies considered is well fit by a simple power law of the form C_l\\propto I(sup -n) with n = 1.25 +/- 0.06. While the IR sources are understood to lie at a range of redshifts, with a variety of dust properties, we find that the frequency dependence of the clustering power can be described by the square of a modified blackbody, nu(sup beta) B(nu,T_eff), with a single emissivity index beta = 2.20 +/- 0.07 and effective temperature T_eff= 9.7 K. Our predictions for the clustering amplitude are consistent with existing ACT and South Pole Telescope results at around 150 and 220 GHz, as is our prediction for the effective dust spectral index, which we find to be alpha_150-220 = 3.68 +/- 0.07 between 150 and 220 GHz. Our constraints on the clustering shape and frequency dependence can be used to model the IR clustering as a contaminant in Cosmic Microwave Background anisotropy measurements. The combined Planck and BLAST data also rule out a linear bias clustering model.


    Energy Technology Data Exchange (ETDEWEB)

    Henry, R. B. C.; Miller, T. R. [Department of Physics and Astronomy, University of Oklahoma, Norman, OK 73019 (United States); Balick, B. [Department of Astronomy, University of Washington, Seattle, WA 98195 (United States); Dufour, R. J. [Department of Space Physics and Astronomy, Rice University, Houston, TX 77251 (United States); Kwitter, K. B. [Department of Astronomy, Williams College, Williamstown, MA 01267 (United States); Shaw, R. A. [National Optical Astronomy Observatory, Tucson, AZ 85719 (United States); Buell, J. F. [SUNY College of Technology at Alfred, Alfred, NY 14843 (United States); Corradi, R. L. M. [Instituto de Astrofísica de Canarias, E-38200 La Laguna, Tenerife (Spain)


    The goal of the present study is twofold. First, we employ new HST/STIS spectra and photoionization modeling techniques to determine the progenitor masses of eight planetary nebulae (IC 2165, IC 3568, NGC 2440, NGC 3242, NGC 5315, NGC 5882, NGC 7662, and PB 6). Second, for the first time we are able to compare each object’s observed nebular abundances of helium, carbon, and nitrogen with abundance predictions of these same elements by a stellar model that is consistent with each object’s progenitor mass. Important results include the following: (1) the mass range of our objects’ central stars matches well with the mass distribution of other central stars of planetary nebulae and white dwarfs; (2) He/H is above solar in all of our objects, in most cases likely due to the predicted effects of first dredge-up; (3) most of our objects show negligible C enrichment, probably because their low masses preclude third dredge-up; (4) C/O versus O/H for our objects appears to be inversely correlated, which is perhaps consistent with the conclusion of theorists that the extent of atmospheric carbon enrichment from first dredge-up is sensitive to a parameter whose value increases as metallicity declines; (5) stellar model predictions of nebular C and N enrichment are consistent with observed abundances for progenitor star masses ≤1.5 M{sub ⊙}. Finally, we present the first published photoionization models of NGC 5315 and NGC 5882.

  9. Quantitative Interpretation of Polarization SFG Vibrational Spectra of Air/Methanol Interface (United States)

    Wu, Hui; Zhang, Wen-kai; Gan, Wei; Cui, Zhi-feng; Wang, Hong-fei


    Even though in IR and Raman spectra of liquid methanol there is always an apparent feature for the asymmetric stretching mode of the CH3 group around 2970 cm-1, this feature has not been observed in the Sum Frequency Generation Vibrational Spectroscopy (SFG-VS) in any polarizations from the air/methanol interface. Here we present a treatment based on a corrected bond additivity model to quantitatively interpret the SFG-VS of the air/methanol interface from the IR and Raman spectra of liquid methanol.

  10. Differentiation of Leishmania species by FT-IR spectroscopy (United States)

    Aguiar, Josafá C.; Mittmann, Josane; Ferreira, Isabelle; Ferreira-Strixino, Juliana; Raniero, Leandro


    Leishmaniasis is a parasitic infectious disease caused by protozoa that belong to the genus Leishmania. It is transmitted by the bite of an infected female Sand fly. The disease is endemic in 88 countries Desjeux (2001) [1] (16 developed countries and 72 developing countries) on four continents. In Brazil, epidemiological data show the disease is present in all Brazilian regions, with the highest incidences in the North and Northeast. There are several methods used to diagnose leishmaniasis, but these procedures have many limitations, are time consuming, have low sensitivity, and are expensive. In this context, Fourier Transform Infrared Spectroscopy (FT-IR) analysis has the potential to provide rapid results and may be adapted for a clinical test with high sensitivity and specificity. In this work, FT-IR was used as a tool to investigate the promastigotes of Leishmaniaamazonensis, Leishmaniachagasi, and Leishmaniamajor species. The spectra were analyzed by cluster analysis and deconvolution procedure base on spectra second derivatives. Results: cluster analysis found four specific regions that are able to identify the Leishmania species. The dendrogram representation clearly indicates the heterogeneity among Leishmania species. The band deconvolution done by the curve fitting in these regions quantitatively differentiated the polysaccharides, amide III, phospholipids, proteins, and nucleic acids. L. chagasi and L. major showed a greater biochemistry similarity and have three bands that were not registered in L. amazonensis. The L. amazonensis presented three specific bands that were not recorded in the other two species. It is evident that the FT-IR method is an indispensable tool to discriminate these parasites. The high sensitivity and specificity of this technique opens up the possibilities for further studies about characterization of other microorganisms.

  11. Spectra of matrix isolated metal atoms and clusters

    International Nuclear Information System (INIS)

    Meyer, B.


    The matrix isolation spectra of all of the 40 presently known atomic metal species show strong matrix effects. The transition energies are increased, and the bands are broad and exhibit splitting of sublevels which are degenerate in the gas phase. Several models have been proposed for splitting of levels, but basic effects are not yet understood, and spectra cannot be predicted, yet it is possible to correlate gas phase and matrix in many of the systems. Selective production of diatomics and clusters via thermal and optical annealing of atomic species can be monitored by optical spectra, but yields spectroscopically complex systems which, however, especially in the case of transition metals, can be used as precursors in novel chemical reactions. A combination of absorption, emission, ir, Raman, ESR, and other methods is now quickly yielding data which will help correlate the increasing wealth of existing data. 55 references, 6 figures

  12. Synthesis, characterization and anti-fungal evaluation of Ni(II and Cu(II complexes with a derivative of 4-aminoantipyrine

    Directory of Open Access Journals (Sweden)

    Monika Tyagi


    Full Text Available Transition metal complexes of Ni(II and Cu(II metal ions with the general stoichiometry [M(LX]X and [M(LSO4], where M = Ni(II and Cu(II, L = (1E-N-((5-((E-(2,3-dimethyl-1-phenyl-4-pyrazolineiminomethylthiophen-2-ylmethylene-2,3-dimethyl-1-phenyl-4-pyrazolineamine and X = Cl−, NO3− and SO42−, have been synthesized and characterized. The synthesized ligand and metal complexes were characterized by 1H NMR, IR, mass spectrometry, UV–Vis spectra and EPR. In molecular modelling, the geometries of the Schiff's base and metal complexes were fully optimized with respect to the energy using the 6-31g(d,p basis set. The nickel(II complexes were found to have octahedral geometry, whereas the copper(II complexes were of tetragonal geometry. The covalency factor (β and orbital reduction factor (k suggest the covalent nature of the complexes. To develop broad spectrum new molecules against seed-borne fungi, the minimum inhibitory concentration (MIC of the ligand and its metal complexes was evaluated by the serial dilution method.

  13. Flare stars of the Orion Nebula - spectra of an outburst

    International Nuclear Information System (INIS)

    Carter, B.D.; O'Mara, B.J.; Ross, J.E.


    For the first time, detailed, time-resolved spectra of a flare event of an Orion cluster flare star are presented. These spectra, covering ∼ λλ3600-4600, were obtained by using the Anglo-Australian Telescope with a fibre coupler to simultaneously monitor 23 flare stars in the region of the Orion Nebula. The flare spectra reveal continuous emission which filled in the photospheric Ca I 4226 A absorption, and hydrogen Balmer, Ca II H and K, He I 4026 A and He I 4471 A line emission. Overall, the spectral behaviour indicates similarities to strong outbursts of the classical dMe flare stars. (author)

  14. From UV/IR mixing to closed strings

    International Nuclear Information System (INIS)

    Lopez, Esperanza


    It was shown in [1] that the leading UV/IR mixing effects in noncommutative gauge theories on D-branes are able to capture information about the closed string spectrum of the parent string theory. The analysis was carried out for D-branes on nonsupersymmetric C 3 /Z N orbifolds of Type IIB. In this paper we consider D-branes on twisted circles compactifications of Type II string theory. We find that the signs of the leading UV/IR mixing effects know about the (mass) 2 gap between the lowest modes in NSNS and RR closed string towers. Moreover, the relevant piece of the field theory effective action can be reproduced purely in the language of closed strings. Remarkably, this approach unifies in a single structure, that of a closed string exchange between D-branes, both the leading planar and nonplanar effects associated to the absence of supersymmetry. (author)

  15. Down-regulation of honey bee IRS gene biases behavior toward food rich in protein.

    Directory of Open Access Journals (Sweden)

    Ying Wang


    Full Text Available Food choice and eating behavior affect health and longevity. Large-scale research efforts aim to understand the molecular and social/behavioral mechanisms of energy homeostasis, body weight, and food intake. Honey bees (Apis mellifera could provide a model for these studies since individuals vary in food-related behavior and social factors can be controlled. Here, we examine a potential role of peripheral insulin receptor substrate (IRS expression in honey bee foraging behavior. IRS is central to cellular nutrient sensing through transduction of insulin/insulin-like signals (IIS. By reducing peripheral IRS gene expression and IRS protein amount with the use of RNA interference (RNAi, we demonstrate that IRS influences foraging choice in two standard strains selected for different food-hoarding behavior. Compared with controls, IRS knockdowns bias their foraging effort toward protein (pollen rather than toward carbohydrate (nectar sources. Through control experiments, we establish that IRS does not influence the bees' sucrose sensory response, a modality that is generally associated with food-related behavior and specifically correlated with the foraging preference of honey bees. These results reveal a new affector pathway of honey bee social foraging, and suggest that IRS expressed in peripheral tissue can modulate an insect's foraging choice between protein and carbohydrate sources.

  16. Tetradentate-arm Schiff base derived from the condensation reaction of 3,3′-dihydroxybenzidine, glyoxal/diacetyl and 2-aminophenol: Designing, structural elucidation and properties of their binuclear metal(II complexes

    Directory of Open Access Journals (Sweden)

    E. Akila


    Full Text Available The novel binuclear Schiff base complexes were prepared by the reaction of 3,3′-dihydroxybenzidine, glyoxal/diacetyl and 2-aminophenol in 1:2:2 M ratio. The binucleating Schiff base ligand and its complexes of Cu(II, Ni(II and VO(II ions were characterized by elemental analysis, molar conductance, 1H NMR, infrared, electronic spectra, cyclic voltammetry, thermal, magnetic and EPR studies. The low molar conductance values of the complexes support the non-electrolytic in nature. In IR spectra, the comparison of shift in frequency of the complexes with the ligand reveals the coordination of donor atom to the metal atom. The binuclear nature of the complexes is assessed from their magnetic susceptibility values. The electronic and EPR spectra of the metal complexes provide information about the geometry of the complexes and are in good agreement with the proposed square planar geometry for Cu(II, Ni(II and square pyramidal for VO(II complexes. Molecular modeling has been used to suggest the structure of the complexes. The DNA cleavage ability of the complexes was monitored by gel electrophoresis using supercoiled pUC18 DNA. The metal complexes were screened for their antibacterial activities against pathogenic bacteria like Staphylococcus aureus, Escherichia coli, Klebsiella pneumoniae and Bacillus subtilis. The activity data show that the metal complexes are more potent activity than the parent Schiff base ligand against microorganisms.

  17. Interstellar dehydrogenated PAH anions: vibrational spectra (United States)

    Buragohain, Mridusmita; Pathak, Amit; Sarre, Peter; Gour, Nand Kishor


    Interstellar polycyclic aromatic hydrocarbon (PAH) molecules exist in diverse forms depending on the local physical environment. Formation of ionized PAHs (anions and cations) is favourable in the extreme conditions of the interstellar medium (ISM). Besides in their pure form, PAHs are also likely to exist in substituted forms; for example, PAHs with functional groups, dehydrogenated PAHs etc. A dehydrogenated PAH molecule might subsequently form fullerenes in the ISM as a result of ongoing chemical processes. This work presents a density functional theory (DFT) calculation on dehydrogenated PAH anions to explore the infrared emission spectra of these molecules and discuss any possible contribution towards observed IR features in the ISM. The results suggest that dehydrogenated PAH anions might be significantly contributing to the 3.3 μm region. Spectroscopic features unique to dehydrogenated PAH anions are highlighted that may be used for their possible identification in the ISM. A comparison has also been made to see the size effect on spectra of these PAHs.

  18. IR and NMR spectroscopic correlation of enterobactin by DFT (United States)

    Moreno, M.; Zacarias, A.; Porzel, A.; Velasquez, L.; Gonzalez, G.; Alegría-Arcos, M.; Gonzalez-Nilo, F.; Gross, E. K. U.


    Emerging and re-emerging epidemic diseases pose an ongoing threat to global health. Currently, Enterobactin and Enterobactin derivatives have gained interest, owing to their potential application in the pharmaceutical field. As it is known [J. Am. Chem. Soc (1979) 101, 20, 6097-6104], Enterobactin (H6EB) is an efficient iron carrier synthesized and secreted by many microbial species. In order to facilitate the elucidation of enterobactin and its analogues, here we propose the creation of a H6EB standard set using Density Functional Theory Infrared (IR) and NMR spectra. We used two exchange-correlation (xc) functionals (PBE including long-range corrections sbnd LC-PBEsbnd and mPW1), 2 basis sets (QZVP and 6-31G(d)) and 2 grids (fine and ultrafine) for most of the H6EB structures dependent of dihedral angles. The results show a significant difference between the Osbnd H and Nsbnd H bands, while the Cdbnd O amide and Osbnd (Cdbnd O)sbnd IR bands are often found on top of each other. The NMR DFT calculations show a strong dependence on the xc functional, basis set, and grid used for the H6EB structure. Calculated 1H and 13C NMR spectra enable the effect of the solvent to be understood in the context of the experimental measurements. The good agreement between the experimental and the calculated spectra using LC-PBE/QZVP and ultrafine grid suggest the possibility of the systems reported here to be considered as a standard set. The dependence of electrostatic potential and frontier orbitals with the catecholamide dihedral angles of H6EB is described. The matrix-assisted laser desorption/ionization time of the flight mass spectrometry (MALDI-TOF MS) of H6EB is also reported of manner to enrich the knowledge about its reactivity.

  19. Catalogue of neutron spectra

    International Nuclear Information System (INIS)

    Buxerolle, M.; Massoutie, M.; Kurdjian, J.


    Neutron dosimetry problems have arisen as a result of developments in the applications of nuclear energy. The largest number of possible irradiation situations has been collected: they are presented in the form of a compilation of 44 neutron spectra. Diagrams show the variations of energy fluence and energy fluence weighted by the dose equivalent/fluence conversion factor, with the logarithm of the corresponding energy. The equivalent dose distributions are presented as percentages for the following energy bins: 0.01 eV/0.5 eV/50 keV/1 MeV/5 MeV/15 MeV. The dose equivalent, the mean energy and the effective energy for the dose equivalent for 1 neutron cm -2 are also given [fr

  20. The discrimination of 72 nitrate, chlorate and perchlorate salts using IR and Raman spectroscopy (United States)

    Zapata, Félix; García-Ruiz, Carmen


    Inorganic oxidizing energetic salts including nitrates, chlorates and perchlorates are widely used in the manufacture of not only licit pyrotechnic compositions, but also illicit homemade explosive mixtures. Their identification in forensic laboratories is usually accomplished by either capillary electrophoresis or ion chromatography, with the disadvantage of dissociating the salt into its ions. On the contrary, vibrational spectroscopy, including IR and Raman, enables the non-invasive identification of the salt, i.e. avoiding its dissociation. This study focuses on the discrimination of all nitrate, chlorate and perchlorate salts that are commercially available, using both Raman and IR spectroscopy, with the aim of testing whether every salt can be unequivocally identified. Besides the visual spectra comparison by assigning every band with the corresponding molecular vibrational mode, a statistical analysis based on Pearson correlation was performed to ensure an objective identification, either using Raman, IR or both. Positively, 25 salts (out of 72) were unequivocally identified using Raman, 30 salts when using IR and 44 when combining both techniques. Negatively, some salts were undistinguishable even using both techniques demonstrating there are some salts that provide very similar Raman and IR spectra.

  1. Prediction of the oversulphated chondroitin sulphate contamination of unfractionated heparin by ATR-IR spectrophotometry. (United States)

    Norwig, J; Beyer, T; Brinz, D; Holzgrabe, U; Diller, M; Manns, D


    The detection of a contamination of heparin with oversulphated chondroitin sulphate (OSCS) was first analysed in an unfractionated heparin batch supplied to the US API-market in April 2006. OSCS is a semi-synthetic derivative of the natural occuring glycosaminoglycan chondroitin sulphate. Moreover some spectroscopic characteristics of the substance overlap with those of heparin, so that the infrared (IR) spectra are visually difficult to distinguish whereas (1)H-NMR (Nuclear Magnetic Resonance) spectroscopy or capillary electrophoresis (CE) provides identification by a simple visual inspection of either the spectrum or the electropherogram respectively. However, applying special tools of Multivariate Data Analysis (MVA) to the IR spectra an identification of the contaminated samples is possible. In detail a rapid Attenuation Total Reflectance-Infrared (ATR-IR) measurement was selected, which does not require any sample preparation. The result (contaminated or not contaminated) is predicted within a few minutes. A method transfer to mobile ATR-IR spectrometers seems to be possible. The analysis is based on the fact that the fingerprint of the OSCS IR spectrum (1st derivative) complies with a theoretically calculated principal component in the MVA.

  2. Innovations in IR projector arrays (United States)

    Cole, Barry E.; Higashi, B.; Ridley, Jeff A.; Holmen, J.; Newstrom, K.; Zins, C.; Nguyen, K.; Weeres, Steven R.; Johnson, Burgess R.; Stockbridge, Robert G.; Murrer, Robert Lee; Olson, Eric M.; Bergin, Thomas P.; Kircher, James R.; Flynn, David S.


    In the past year, Honeywell has developed a 512 X 512 snapshot scene projector containing pixels with very high radiance efficiency. The array can operate in both snapshot and raster mode. The array pixels have near black body characteristics, high radiance outputs, broad band performance, and high speed. IR measurements and performance of these pixels will be described. In addition, a vacuum probe station that makes it possible to select the best die for packaging and delivery based on wafer level radiance screening, has been developed and is in operation. This system, as well as other improvements, will be described. Finally, a review of the status of the present projectors and plans for future arrays is included.

  3. Complex formation of hypoxanthine and 6-mercaptopurine with Cd(II) ion

    International Nuclear Information System (INIS)

    Perello, L.; Borras, J.; Soto, L.; Gordo, F.J.; Gordo, J.C.


    Reaction of Cd(II) ion with hypoxanthine (H 2 Y) and with 6-mercaptopurine (H 2 MP) in dioxane-water (50%) leads to the formation of CdY x 2H 2 O and Cd(HMP) 2 x 2H 2 O, respectively. In methanolic medium Cd(II) and H 2 MP give Cd(MP) x H 2 O. These compounds have been characterized by chemical analysis, IR spectra and thermogravimetric analysis. The stability constant of CdY complex at 25 +- 0.1 0 C and 1M ionic strength with NaClO 4 in dioxane-water medium is logβ = 10.25 +- 0.05. (Author)

  4. Complex formation of hypoxanthine and 6-mercaptopurine with Cd(II) ion

    Energy Technology Data Exchange (ETDEWEB)

    Perello, L.; Borras, J.; Soto, L.; Gordo, F.J.; Gordo, J.C. (Valencia Univ. (Spain))


    Reaction of Cd(II) ion with hypoxanthine (H/sub 2/Y) and with 6-mercaptopurine (H/sub 2/MP) in dioxane-water (50%) leads to the formation of CdY x 2H/sub 2/O and Cd(HMP)/sub 2/ x 2H/sub 2/O, respectively. In methanolic medium Cd(II) and H/sub 2/MP give Cd(MP) x H/sub 2/O. These compounds have been characterized by chemical analysis, IR spectra and thermogravimetric analysis. The stability constant of CdY complex at 25 +- 0.1/sup 0/C and 1M ionic strength with NaClO/sub 4/ in dioxane-water medium is log..beta.. = 10.25 +- 0.05.

  5. Spectra and spacecraft (United States)

    Moroz, V. I.


    In June 1999, Dr. Regis Courtin, Associate Editor of PSS, suggested that I write an article for the new section of this journal: "Planetary Pioneers". I hesitated , but decided to try. One of the reasons for my doubts was my primitive English, so I owe the reader an apology for this in advance. Writing took me much more time than I supposed initially, I have stopped and again returned to manuscript many times. My professional life may be divided into three main phases: pioneering work in ground-based IR astronomy with an emphasis on planetary spectroscopy (1955-1970), studies of the planets with spacecraft (1970-1989), and attempts to proceed with this work in difficult times. I moved ahead using the known method of trials and errors as most of us do. In fact, only a small percentage of efforts led to some important results, a sort of dry residue. I will try to describe below how has it been in my case: what may be estimated as the most important, how I came to this, what was around, etc.



    Kontrimas, Robertas


    Darbe analizuojamas statybinių medžiagų konkurencingumas, nustatyti statybinių medžiagų konkurencingumą įtakojantys veiksniai ir pateikti pasiūlymai rinkos gerinimui. Pasitvirtino hipotezė, kad statybinių medžiagų paklausą ir kainas įtakoja klientų poreikiai ir jų finansinės galimybės, tačiau pasaulinės krizės įtaka yra labai ženkli,. Atlikta darbuotojų ir pirkėjų apklausa padėjo nustatyti, kokios statybinės medžiagos dažniausiai yra perkamos, kaip klientai ir darbuotojai vertina įmonę ir jos...

  7. Vibrational spectra and crystal lattice dynamics of hexahydrates of zinc potassium and ammonium sulfates (United States)

    Barashkov, M. V.; Komyak, A. I.; Shashkov, S. N.


    The IR spectra and polarized Raman spectra of crystals of hexahydrates of zinc potassium and ammonium sulfates have been obtained experimentally at 93 K and at room temperature. The frequencies and modes of normal vibrations of the octahedral complex [Zn(H2O)6]2+ have been calculated. The assignment of the observed lines of the internal and external vibrations of the crystal cell has been made by calculations and by factor-group analysis.

  8. Non-LTE Stellar Population Synthesis of Globular Clusters Using Synthetic Integrated Light Spectra. I. Constructing the IL Spectra (United States)

    Young, Mitchell. E.; Short, C. Ian


    We present an investigation of the globular cluster population synthesis method of McWilliam & Bernstein, focusing on the impact of non-LTE (NLTE) modeling effects and color-magnitude diagram (CMD) discretization. Johnson-Cousins-Bessel U - B, B-V, V-I, and J-K colors are produced for 96 synthetic integrated light (IL) spectra with two different discretization prescriptions and three degrees of NLTE treatment. These color values are used to compare NLTE- and LTE-derived population ages. Relative contributions of different spectral types to the IL spectra for different wavebands are measured. IL NLTE spectra are shown to be more luminous in the UV and optical than LTE spectra, but show stronger absorption features in the IR. The main features showing discrepancies between NLTE and LTE IL spectra may be attributed to light metals, primarily Fe I, Ca I, and Ti I, as well as TiO molecular bands. Main-sequence stars are shown to have negligible NLTE effects at IR wavelengths compared to more evolved stars. Photometric color values are shown to vary at the millimagnitude level as a function of CMD discretization. Finer CMD sampling for the upper main sequence and turnoff, base of the red giant branch, and the horizontal branch minimizes this variation. Differences in ages derived from LTE and NLTE IL spectra are found to range from 0.55 to 2.54 Gyr, comparable to the uncertainty in GC ages derived from color indices with observational uncertainties of 0.01 mag, the limiting precision of the Harris catalog.

  9. Preparation of new diatomite-chitosan composite materials and their adsorption properties and mechanism of Hg(II). (United States)

    Fu, Yong; Xu, Xiaoxu; Huang, Yue; Hu, Jianshe; Chen, Qifan; Wu, Yaoqing


    A new composite absorbent with multifunctional and environmental-friendly structures was prepared using chitosan, diatomite and polyvinyl alcohol as the raw materials, and glutaraldehyde as a cross-linking agent. The structure and morphology of the composite absorbent, and its adsorption properties of Hg(II) in water were characterized with Fourier transform infrared (FT-IR) spectra, scanning electron microscope (SEM), X-ray diffraction (XRD), Brunauer Emmett Teller (BET) measurements and ultraviolet-visible (UV-Vis) spectra. The effect of the pH value and contact time on the removal rate and absorbance of Hg(II) was discussed. The adsorption kinetic model and static adsorption isotherm and regeneration of the obtained composite absorbent were investigated. The results indicated that the removal of Hg(II) on the composite absorbent followed a rapid adsorption for 50 min, and was close to the adsorption saturation after 1 h, which is in accord with the Langmuir adsorption isotherm model and the pseudo-second-order kinetic model. When the pH value, contact time and the mass of the composite absorbent was 3, 1 h and 100 mg, respectively, the removal rate of Hg(II) on the composite absorbent reached 77%, and the maximum adsorption capacity of Hg(II) reached 195.7 mg g -1 .

  10. Preparation of new diatomite–chitosan composite materials and their adsorption properties and mechanism of Hg(II) (United States)

    Fu, Yong; Xu, Xiaoxu; Huang, Yue; Hu, Jianshe; Chen, Qifan; Wu, Yaoqing


    A new composite absorbent with multifunctional and environmental-friendly structures was prepared using chitosan, diatomite and polyvinyl alcohol as the raw materials, and glutaraldehyde as a cross-linking agent. The structure and morphology of the composite absorbent, and its adsorption properties of Hg(II) in water were characterized with Fourier transform infrared (FT-IR) spectra, scanning electron microscope (SEM), X-ray diffraction (XRD), Brunauer Emmett Teller (BET) measurements and ultraviolet–visible (UV–Vis) spectra. The effect of the pH value and contact time on the removal rate and absorbance of Hg(II) was discussed. The adsorption kinetic model and static adsorption isotherm and regeneration of the obtained composite absorbent were investigated. The results indicated that the removal of Hg(II) on the composite absorbent followed a rapid adsorption for 50 min, and was close to the adsorption saturation after 1 h, which is in accord with the Langmuir adsorption isotherm model and the pseudo-second-order kinetic model. When the pH value, contact time and the mass of the composite absorbent was 3, 1 h and 100 mg, respectively, the removal rate of Hg(II) on the composite absorbent reached 77%, and the maximum adsorption capacity of Hg(II) reached 195.7 mg g−1. PMID:29308226

  11. Spectroscopic and thermal degradation behavior of Mg(II), Ca(II), Ba(II) and Sr(II) complexes with paracetamol drug


    Moamen S. Refat; Gehad G. Mohamed; Mohamed Y. El-Sayed; Hamada M.A. Killa; Hammad Fetooh


    Complexes of Mg(II), Ca(II), Ba(II) and Sr(II) with paracetamol drug were synthesized and characterized by elemental analysis, conductivity, UV–Vis, IR, and 1H NMR spectroscopy and thermal analysis, as well as screened for antimicrobial activity. The IR spectral data suggested that the ligand behaves as paracetamol behaves as a neutral bidentate ligand coordinated to the metal ions via the lone pair of electrons of nitrogen and carbonyl-O atoms of the amide group. From the microanalytical dat...

  12. Computer-assisted structure elucidation from 13C-NMR-Spectra. I. The development of a three-dimensional structure code. II. The development of an isomer generating program

    International Nuclear Information System (INIS)

    Schuetz, V.


    The presented thesis consists of two separate programs which both aid the automated structure elucidation in the CSEARCH database system. A successful utilization of a large collection of NMR reference spectra for the prediction of chemical shift values is dependent on a strong correlation between the spectral data and the structural information via unique coding. By now, this was done using the two-dimensional HOSE code, which turned out to be insufficient whenever stereochemical effects other than cis/trans-isomerism contribute to the chemical shift values. Therefore, this new algorithm has been developed to derive the demanded three-dimensional descriptors. The calculation is performed by matching the query structures against pattern molecules taken from a carefully selected library of ring skeletons. No three-dimensional coordinates are necessary, since the algorithm elucidates the descriptors on base of two-dimensional structures having their stereocenters specified using 'up/down' bonds. The descriptors are defined as number of interactions over 3 to 5 bonds, number of cis-substituents over 1 to 2 ringbonds and markers for axial substituents. This approach of deriving descriptors for steric interactions has successfully extended the HOSE coding scheme and has been implemented into a neural network; both methods allow for high-quality prediction of 13 C-NMR chemical shift values. The second algorithm is an isomer generating program named GENERAL, which efficiently supports the structure elucidation process by calculating all mathematically possible structures to a given molecular formula. The resulting list of structures is exhaustive and free of redundancy. Besides the basic input information - like the molecular formula and the specification of structural fragments, constraints can be defined to restrict the number of resulting structures. The most valuable information is provided by state-of-the-art 2D-NMR experiments and can be easily incorporated into

  13. Hermann agreement updates IRS guidelines for incentives. (United States)

    Broccolo, B M; Peregrine, M W


    The October 1994 agreement between the Internal Revenue Service (IRS) and Hermann Hospital of Houston, Texas, elucidates current IRS policy on physician recruitment incentives. The IRS distinguishes between the recruiting and the retention of physicians and perimts incentives beyond reasonable compensation in the former but not the latter circumstance. This new agreement, while not legally precedential, nevertheless provides guidance for healthcare organizations seeking safe harbor protection.

  14. Attenuated total reflection design for in situ FT-IR spectroelectrochemical studies

    International Nuclear Information System (INIS)

    Visser, Hendrik; Curtright, Aimee E.; McCusker, James K.; Sauer, Kenneth


    A versatile spectroelectrochemical apparatus is introduced to study the changes in IR spectra of organic and inorganic compounds upon oxidation or reduction. The design is based on an attenuated total reflection (ATR) device, which permits the study of a wide spectral range of 16,700 cm-1 (600 nm) - 250 cm-1 with a small opaque region of 2250 - 1900 cm-1. In addition, an IR data collection protocol is introduced to deal with electrochemically non-reversible background signals. This method is tested with ferrocene in acetonitrile, producing results that agree with those in the literature

  15. Diogenite-like Features in the Spitzer IRS (5-35 micrometers) Spectrum of 956 ELISA (United States)

    Lim, Lucy F.; Emery, Joshua P.; Moskovitz, Nicholas A.


    We report preliminary results from the Spitzer Infrared Spectrograph (IRS) observations of the V-type asteroid 956 Elisa. Elisa was observed as part of a campaign to measure the 5.2-38 micron spectra of small basaltic asteroids with the Spitzer IRS. Targets include members of the dynamical family of the unique large differentiated asteroid 4 Vesta ("Vesroids"), several outer-main-belt basaltic asteroids whose orbits exclude them from originating on 4 Vesta, and the basaltic near-Earth asteroid 4055 Magellan.

  16. OH/IR stars in the Galaxy

    International Nuclear Information System (INIS)

    Baud, B.


    Radio astronomical observations leading to the discovery of 71 OH/IR sources are described in this thesis. These OH/IR sources are characterized by their double peaked OH emission profile at a wavelength of 18 cm and by their strong IR infrared emission. An analysis of the distribution and radial velocities of a number of previously known and new OH/IR sources was performed. The parameter ΔV (the velocity separation between two emission peaks of the 18 cm line profile) was found to be a good criterion for a population classification with respect to stellar age

  17. Directional Ocean Wave Spectra (United States)


    thle The basin is also equipped with a 50-rn-wide hydraulic Wasesc~an-menasured spec\\trum., Pitch ndroll motions AA C D Figure 5. Results of Tydeman...LDescnption and Mfodetling of IVieraonal Seas. Danish Hydraulic Institute rnd Danish Maritime Institute. Copenhagen, pp. 0-5-1 V-5-17 (1984). ACKNOWLEDGMENTS...iins oý 1 eak k II V. I" a t’A1101` icnt the large circles with inrscribed crssesý. lihe grL)wrd fracks Radar (kcaiw VOac~eoicc s.ha~k,,in, this on

  18. Atmospheric Entry Experiments at IRS (United States)

    Auweter-Kurtz, M.; Endlich, P.; Herdrich, G.; Kurtz, H.; Laux, T.; Löhle, S.; Nazina, N.; Pidan, S.


    Entering the atmosphere of celestial bodies, spacecrafts encounter gases at velocities of several km/s, thereby being subjected to great heat loads. The thermal protection systems and the environment (plasma) have to be investigated by means of computational and ground facility based simulations. For more than a decade, plasma wind tunnels at IRS have been used for the investigation of TPS materials. Nevertheless, ground tests and computer simulations cannot re- place space flights completely. Particularly, entry mission phases encounter challenging problems, such as hypersonic aerothermodynamics. Concerning the TPS, radiation-cooled materials used for reuseable spacecrafts and ablator tech- nologies are of importance. Besides the mentioned technologies, there is the goal to manage guidance navigation, con- trol, landing technology and inflatable technologies such as ballutes that aim to keep vehicles in the atmosphere without landing. The requirement to save mass and energy for planned interplanetary missions such as Mars Society Balloon Mission, Mars Sample Return Mission, Mars Express or Venus Sample Return mission led to the need for manoeuvres like aerocapture, aero-breaking and hyperbolic entries. All three are characterized by very high kinetic vehicle energies to be dissipated by the manoeuvre. In this field flight data are rare. The importance of these manoeuvres and the need to increase the knowledge of required TPS designs and behavior during such mission phases point out the need of flight experiments. As result of the experience within the plasma diagnostic tool development and the plasma wind tunnel data base, flight experiments like the PYrometric RE-entry EXperiment PYREX were developed, fully qualified and successfully flown. Flight experiments such as the entry spectrometer RESPECT and PYREX on HOPE-X are in the conceptual phase. To increase knowledge in the scope of atmospheric manoeuvres and entries, data bases have to be created combining both

  19. Spectroscopic and thermal degradation behavior of Mg(II, Ca(II, Ba(II and Sr(II complexes with paracetamol drug

    Directory of Open Access Journals (Sweden)

    Moamen S. Refat


    Full Text Available Complexes of Mg(II, Ca(II, Ba(II and Sr(II with paracetamol drug were synthesized and characterized by elemental analysis, conductivity, UV–Vis, IR, and 1H NMR spectroscopy and thermal analysis, as well as screened for antimicrobial activity. The IR spectral data suggested that the ligand behaves as paracetamol behaves as a neutral bidentate ligand coordinated to the metal ions via the lone pair of electrons of nitrogen and carbonyl-O atoms of the amide group. From the microanalytical data, the stoichiometry of the complexes reacts with Mg(II, Ca(II, Ba(II and Sr(II by molar ratios (2:1 (paracetamol:metal ion. The thermal behavior (TG/DTG of the complexes was studied. The ligand and their metal complexes were screened against both of antibacterial and fungicidal activities.

  20. Rapid identification of Pterocarpus santalinus and Dalbergia louvelii by FTIR and 2D correlation IR spectroscopy (United States)

    Zhang, Fang-Da; Xu, Chang-Hua; Li, Ming-Yu; Huang, An-Min; Sun, Su-Qin


    Since Pterocarpus santalinus and Dalbergia louvelii, which are of precious Rosewood, are very similar in their appearance and anatomy characteristics, cheaper Hongmu D. louvelii is often illegally used to impersonate valuable P. santalinus, especially in Chinese furniture manufacture. In order to develop a rapid and effective method for easy confused wood furniture differentiation, we applied tri-step identification method, i.e., conventional infrared spectroscopy (FT-IR), second derivative infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2DCOS-IR) spectroscopy to investigate P. santalinus and D. louvelii furniture. According to FT-IR and SD-IR spectra, it has been found two unconditional stable difference at 848 cm-1 and 700 cm-1 and relative stable differences at 1735 cm-1, 1623 cm-1, 1614 cm-1, 1602 cm-1, 1509 cm-1, 1456 cm-1, 1200 cm-1, 1158 cm-1, 1055 cm-1, 1034 cm-1 and 895 cm-1 between D. louvelii and P. santalinus IR spectra. The stable discrepancy indicates that the category of extractives is different between the two species. Besides, the relative stable differences imply that the content of holocellulose in P. santalinus is more than that of D. louvelii, whereas the quantity of extractives in D. louvelii is higher. Furthermore, evident differences have been observed in their 2DCOS-IR spectra of 1550-1415 cm-1 and 1325-1030 cm-1. P. santalinus has two strong auto-peaks at 1459 cm-1 and 1467 cm-1, three mid-strong auto-peaks at 1518 cm-1, 1089 cm-1 and 1100 cm-1 and five weak auto-peaks at 1432 cm-1, 1437 cm-1, 1046 cm-1, 1056 cm-1 and 1307 cm-1 while D. louvelii has four strong auto-peaks at 1465 cm-1, 1523 cm-1, 1084 cm-1 and 1100 cm-1, four mid-strong auto-peaks at 1430 cm-1, 1499 cm-1, 1505 cm-1 and 1056 cm-1 and two auto-peaks at 1540 cm-1 and 1284 cm-1. This study has proved that FT-IR integrated with 2DCOS-IR could be applicable for precious wood furniture authentication in a direct, rapid and holistic manner.

  1. High resolution atomic spectra of rare earths : progress report

    International Nuclear Information System (INIS)

    Saksena, G.D.; Ahmad, S.A.


    High resolution studies of atomic spectra of neodymium and gadolinium are being carried out on a recording Fabry-Perot spectrometer. The present progress report concerns work done on new assignments as well as confirmation of recently assigned electronic configurations and evaluation of isotope shifts of energy levels which have been possible from the isotope shift data obtained for several transitions of NdI, NdII and GdI, GdII respectively. (author)

  2. Synthesis, characterisation and electrochemical behaviour of Cu(II)

    Indian Academy of Sciences (India)

    Neutral tetradentate N2O2 type complexes of Cu(II), Ni(II), Co(II) and Zn(II) have been synthesised using the Schiff base formed by the condensation of acetylacetone and p-anisidine. Microanalysis, molar conductance, magnetic susceptibility, IR, UV-Vis, 1H NMR, CV and EPR studies have been carried out to determine the ...

  3. Design energy spectra for Turkey


    López Almansa, Francisco; Yazgan, Ahmet Utku; Benavent Climent, Amadeo


    This work proposes design energy spectra in terms of velocity, derived through linear dynamic analyses on Turkish registers and intended for regions with design peak acceleration 0.3 g or higher. In the long and mid period ranges the analyses are linear, taking profit of the rather insensitivity of the spectra to the structural parameters other than the fundamental period; in the short period range, the spectra are more sensitive to the structural parameters and nonlinear analyses would be re...

  4. Teaching IR to Medical Students: A Call to Action. (United States)

    Lee, Aoife M; Lee, Michael J


    Interventional radiology (IR) has grown rapidly over the last 20 years and is now an essential component of modern medicine. Despite IR's increasing penetration and reputation in healthcare systems, IR is poorly taught, if taught at all, in most medical schools. Medical students are the referrers of tomorrow and potential IR recruits and deserve to be taught IR by expert IRs. The lack of formal IR teaching curricula in many medical schools needs to be addressed urgently for the continued development and dissemination of, particularly acute, IR services throughout Europe. We call on IRs to take up the baton to teach IR to the next generation of doctors.

  5. cobalt (ii), nickel (ii)

    African Journals Online (AJOL)


    Department of Chemistry Bayero University, P. M. B. 3011, Kano, Nigeria. E-mail: ABSTRACT. The manganese (II), cobalt (II), nickel (II) and .... water and common organic solvents, but are readily soluble in acetone. The molar conductance measurement [Table 3] of the complex compounds in.

  6. Spectra of chemical trees

    International Nuclear Information System (INIS)

    Balasubramanian, K.


    A method is developed for obtaining the spectra of trees of NMR and chemical interests. The characteristic polynomials of branched trees can be obtained in terms of the characteristic polynomials of unbranched trees and branches by pruning the tree at the joints. The unbranched trees can also be broken down further until a tree containing just two vertices is obtained. The effectively reduces the order of the secular determinant of the tree used at the beginning to determinants of orders atmost equal to the number of vertices in the branch containing the largest number of vertices. An illustrative example of a NMR graph is given for which the 22 x 22 secular determinant is reduced to determinants of orders atmost 4 x 4 in just the second step of the algorithm. The tree pruning algorithm can be applied even to trees with no symmetry elements and such a factoring can be achieved. Methods developed here can be elegantly used to find if two trees are cospectral and to construct cospectral trees

  7. Sequencing BPS spectra

    Energy Technology Data Exchange (ETDEWEB)

    Gukov, Sergei [Walter Burke Institute for Theoretical Physics, California Institute of Technology,1200 E California Blvd, Pasadena, CA 91125 (United States); Max-Planck-Institut für Mathematik,Vivatsgasse 7, D-53111 Bonn (Germany); Nawata, Satoshi [Walter Burke Institute for Theoretical Physics, California Institute of Technology,1200 E California Blvd, Pasadena, CA 91125 (United States); Centre for Quantum Geometry of Moduli Spaces, University of Aarhus,Nordre Ringgade 1, DK-8000 (Denmark); Saberi, Ingmar [Walter Burke Institute for Theoretical Physics, California Institute of Technology,1200 E California Blvd, Pasadena, CA 91125 (United States); Stošić, Marko [CAMGSD, Departamento de Matemática, Instituto Superior Técnico,Av. Rovisco Pais, 1049-001 Lisbon (Portugal); Mathematical Institute SANU,Knez Mihajlova 36, 11000 Belgrade (Serbia); Sułkowski, Piotr [Walter Burke Institute for Theoretical Physics, California Institute of Technology,1200 E California Blvd, Pasadena, CA 91125 (United States); Faculty of Physics, University of Warsaw,ul. Pasteura 5, 02-093 Warsaw (Poland)


    This paper provides both a detailed study of color-dependence of link homologies, as realized in physics as certain spaces of BPS states, and a broad study of the behavior of BPS states in general. We consider how the spectrum of BPS states varies as continuous parameters of a theory are perturbed. This question can be posed in a wide variety of physical contexts, and we answer it by proposing that the relationship between unperturbed and perturbed BPS spectra is described by a spectral sequence. These general considerations unify previous applications of spectral sequence techniques to physics, and explain from a physical standpoint the appearance of many spectral sequences relating various link homology theories to one another. We also study structural properties of colored HOMFLY homology for links and evaluate Poincaré polynomials in numerous examples. Among these structural properties is a novel “sliding” property, which can be explained by using (refined) modular S-matrix. This leads to the identification of modular transformations in Chern-Simons theory and 3d N=2 theory via the 3d/3d correspondence. Lastly, we introduce the notion of associated varieties as classical limits of recursion relations of colored superpolynomials of links, and study their properties.

  8. Sequencing BPS spectra

    International Nuclear Information System (INIS)

    Gukov, Sergei; Nawata, Satoshi; Saberi, Ingmar; Stošić, Marko; Sułkowski, Piotr


    This paper provides both a detailed study of color-dependence of link homologies, as realized in physics as certain spaces of BPS states, and a broad study of the behavior of BPS states in general. We consider how the spectrum of BPS states varies as continuous parameters of a theory are perturbed. This question can be posed in a wide variety of physical contexts, and we answer it by proposing that the relationship between unperturbed and perturbed BPS spectra is described by a spectral sequence. These general considerations unify previous applications of spectral sequence techniques to physics, and explain from a physical standpoint the appearance of many spectral sequences relating various link homology theories to one another. We also study structural properties of colored HOMFLY homology for links and evaluate Poincaré polynomials in numerous examples. Among these structural properties is a novel “sliding” property, which can be explained by using (refined) modular S-matrix. This leads to the identification of modular transformations in Chern-Simons theory and 3d N=2 theory via the 3d/3d correspondence. Lastly, we introduce the notion of associated varieties as classical limits of recursion relations of colored superpolynomials of links, and study their properties.

  9. Synthesis, structural studies and antimicrobial activity of N'-((2Z, 3E)-3-(hydroxyimino)butan-2-ylidene)-2-phenylacetohydrazide and its Co(II), Ni(II) complexes (United States)

    Karadeniz, Şeyma; Ataol, Cigdem Yuksektepe; Şahin, Onur; İdil, Önder; Bati, Hümeyra


    A new aroylhydrazoneoxime, N'-((2Z, 3E)-3-(hydroxyimino)butan-2-ylidene)-2-phenylacetohydrazide ligand (LH2) and its Ni(II) and Co(II) complexes, have been synthesized and characterized by elemental and thermal analyses, IR and UV-vis spectroscopy, magnetic moment and X-ray diffraction. The antimicrobial activities of these compounds were tested by using minimal inhibitory concentration method (MIC). The ligand-containing aroylhydrazone and oxime groups and its Ni complex crystallize in the triclinic system and P 1 - space group, while its Co complex crystallizes in the monoclinic system and the C 2/c space group. X-ray results show that the ligand in the keto form is transformed into enolic form when it forms coordination. From elemental analysis data, the stoichiometry of Co(II) complex was found to be 1:2 (metal/ligand), but 1:1 for Ni(II). IR spectra indicate that the ligand acts as monoanionic NNO- tridentate and coordination takes place form through the oxime nitrogen, imine nitrogen, and enolate oxygen atoms.

  10. Calculations of the electronic levels, spin-Hamiltonian parameters and vibrational spectra for the CrCl{sub 3} layered crystals

    Energy Technology Data Exchange (ETDEWEB)

    Avram, C.N. [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania); Gruia, A.S., E-mail: [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Barb, A.M. [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania)


    Calculations of the Cr{sup 3+} energy levels, spin-Hamiltonian parameters and vibrational spectra for the layered CrCl{sub 3} crystals are reported for the first time. The crystal field parameters and the energy level scheme were calculated in the framework of the Exchange Charge Model of crystal field. The spin-Hamiltonian parameters (zero-field splitting parameter D and g-factors) for Cr{sup 3+} ion in CrCl{sub 3} crystals were obtained using two independent techniques: i) semi-empirical crystal field theory and ii) density functional theory (DFT)-based model. In the first approach, the spin-Hamiltonian parameters were calculated from the perturbation theory method and the complete diagonalization (of energy matrix) method. The infrared (IR) and Raman frequencies were calculated for both experimental and fully optimized geometry of the crystal structure, using CRYSTAL09 software. The obtained results are discussed and compared with the experimental available data.

  11. Structures, Energetics, and IR Spectra of Monohydrated Inorganic Acids: Ab initio and DFT Study. (United States)

    Kołaski, Maciej; Zakharenko, Aleksey A; Karthikeyan, S; Kim, Kwang S


    We carried out extensive calculations of diverse inorganic acids interacting with a single water molecule, through a detailed analysis of many possible conformations. The optimized structures were obtained by using density functional theory (DFT) and the second order Møller-Plesset perturbation theory (MP2). For the most stable conformers, we calculated the interaction energies at the complete basis set (CBS) limit using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The -OH stretching harmonic and anharmonic frequencies are provided as fingerprints of characteristic conformers. The zero-point energy (ZPE) uncorrected/corrected (ΔEe/ΔE0) interaction energies and the enthalpies/free energies (ΔHr/ΔGr at room temperature and 1 bar) are reported. Various comparisons are made between many diverse inorganic acids (HmXOn where X = B/N/P/Cl/Br/I, m = 1-3, and n = 0-4) as well as other simple inorganic acids. In many cases, we find that the dispersion-driven van der Waals interactions between X in inorganic acid molecules and O in water molecules as well as the X(+)···O(-) electrostatic interactions are important.

  12. Comet Mineralogy as Inferred from Infrared Spectra of Comets (United States)

    Wooden, Diane H.


    For most comets, infrared (IR) spectroscopy (remote sensing) is the method through which we diagnose the mineralogy and size distribution of dust in their comae. The shape and contrast of the IR spectral features depend on the particle size: optically active minerals (absorbing of visible and near-IR solar photons) and submicron solid grains or highly porous (> 90% vacuum) grains primarily contribute to the shapes of the observed resonances. Comet mineralogies typically are determined by fitting thermal emission models of ensembles of discrete mineral grains to observed IR spectral energy distributions. The absorptivities (Q-abs) and scattering efficiencies (Q-scat) of the discrete mineral grains are computed using Mie scattering, Maxwell-Garnet mixing, Discrete Dipole Approximation, and Multi-Layered Sphere codes. These techniques when applied to crystalline minerals, specifically olivine (Mg_x, Fe_1-x)2 Si04, x>0.9, require the use of ellipsoidal shaped particles with elongated axial ratios or hollow spheres to produce the shapes of the resonances observed both from comet comae and laboratory samples. The wavelength positions of the distinct resonances from submicron-radii crystalline silicates, as well as their thermal equilibrium temperatures, constrain the crystalline olivine to have a relatively high Mg-content (x>0.9, or Fo>90). Only resonances computed for submicron Mg-rich crystalline olivine and crystalline orthopyroxene match the observed IR spectral features. However, this has led to the interpretation that micron-radii and larger crystals are absent from comet comae. Furthermore, the mass fraction of silicate crystals is dependent upon whether just the submicron portion of the size distribution is being compared or the submicron crystals compare to the aggregates of porous amorphous silicates that are computationally tractable as porous spheres. We will discuss the Deep Impact results as examples of these challenges to interpreting mid-IR spectra of

  13. Absorption infrared spectra of interaction products of cyclic polyethers 18-crown-6 and dibenzo-18-crown-6 with uranyl dinitrate hexahydrate

    International Nuclear Information System (INIS)

    Chumaevskij, N.A.; Belomestnykh, V.I.; Razgonyaeva, G.A.; Shabel'nik, K.S.; Afanas'eva, E.E.


    Using the method of IR spectroscopy it is established that during interaction of uranyl nitrate hexahydrate (UNH) with crown-ethers under investigation macrocycles adhere to UO 2 2+ via hydrogen bonds between water molecules and oxygen of polyethers. Interaction of UNH with the above-mentioned crowns leads to conformational rearrangement of cycles of polyethers and improvement of their symmetry, reflecting in noticeable simplification of IR spectra of interaction products as compared to spectra of initial cyclic polyethers

  14. TPD IR studies of CO desorption from zeolites CuY and CuX (United States)

    Datka, Jerzy; Kozyra, Paweł


    The desorption of CO from zeolites CuY and CuX was followed by TPD-IR method. This is a combination of temperature programmed desorption and IR spectroscopy. In this method, the status of activated zeolite (before adsorption), the process of adsorption, and the status of adsorbed molecules can be followed by IR spectroscopy, and the process of desorption (with linear temperature increase) can be followed both by IR spectroscopy and by mass spectrometry. IR spectra have shown two kinds of Cu + sites in both CuY and CuX. Low frequency (l.f.) band (2140 cm -1 in CuY and 2130 cm -1 in CuX) of adsorbed CO represents Cu + sites for which π back donation is stronger and σ donation is weaker whereas high frequency h.f. band (2160 cm -1 in CuY and 2155 cm -1 in CuX) represent Cu + sites for which π back donation is weaker and σ donation is stronger. The TPD-IR experiments evidenced that the Cu + sites represented by l.f. band bond CO more weakly than those represented by h.f. one, indicating that σ donation has more important impact to the strength of Cu +-CO bonding. On the contrary, π back donation has bigger contribution to the activation of adsorbed molecules.

  15. Displacement cross sections and PKA spectra: tables and applications

    International Nuclear Information System (INIS)

    Doran, D.G.; Graves, N.J.


    Damage energy cross sections to 20 MeV are given for aluminum, vanadium, chromium, iron, nickel, copper, zirconium, niobium, molybdenum, tantalum, tungsten, lead, and 18Cr10Ni stainless steel. They are based on ENDF/B-IV nuclear data and the Lindhard energy partition model. Primary knockon atom (PKA) spectra are given for aluminum, iron, niobium, tantalum, and lead for neutron energies up to 15 MeV at approximately one-quarter lethargy intervals. The contributions of various reactions to both the displacement cross sections (taken to be proportional to the damage energy cross sections) and the PKA spectra are presented graphically. Spectral-averaged values of the displacement cross sections are given for several spectra, including approximate maps for the Experimental Breeder Reactor-II (EBR-II) and several positions in the Fast Test Reactor (FTR). Flux values are included to permit estimation of displacement rates. Graphs show integral PKA spectra for the five metals listed above for neutron spectra corresponding to locations in the EBR-II, the High Flux Isotope Reactor (HFIR), and a conceptual fusion reactor (UWMAK-I). Detailed calculations are given only for cases not previously documented. Uncertainty estimates are included

  16. Premier's imaging IR limb sounder (United States)

    Kraft, Stefan; Bézy, Jean-Loup; Meynart, Roland; Langen, Jörg; Carnicero Dominguez, Bernardo; Bensi, Paolo; Silvestrin, Pierluigi


    The Imaging IR Limb Sounder (IRLS) is one of the two instruments planned on board of the candidate Earth Explorer Core Mission PREMIER. PREMIER stands for PRocess Exploration through Measurements of Infrared and Millimetre-wave Emitted Radiation. PREMIER went recently through the process of a feasibility study (Phase A) within the Earth Observation Envelope Program. Emerging from recent advanced instrument technologies IRLS shall, next to a millimetre-wave limb sounder (called STEAMR), explore the benefits of three-dimensional limb sounding with embedded cloud imaging capability. Such 3D imaging technology is expected to open a new era of limb sounding that will allow detailed studies of the link between atmospheric composition and climate, since it will map simultaneously fields of temperature and many trace gases in the mid/upper troposphere and stratosphere across a large vertical and horizontal field of view and with high vertical and horizontal resolution. PREMIER shall fly in a tandem formation looking backwards to METOP's swath and thereby improve meteorological and environmental analyses.

  17. Cr(III,Mn(II,Fe(III,Co(II,Ni(II,Cu(II and Zn(II Complexes with Diisobutyldithiocarbamato Ligand

    Directory of Open Access Journals (Sweden)

    Mohammad Tarique


    Full Text Available The synthesis of sulphur and nitrogen containing dithiocarbamato ligand derived from diisobutylamine as well as its coordination compounds with 3d series transition metals is presented. These synthesized compounds were characterized on the basis of elemental analysis, conductometric measurements and IR spectral studies. The analytical data showed the stoichiometry 1:2 and 1:3 for the compounds of the types ML2 {M=Mn(II, Co(II, Ni(II, Cu(II and Zn(II} and M'L3{M'=Cr(III and Fe(III} respectively. The conductometric measurements proved the non-electrolytic behaviour of all the compounds. The bidentate nature of dithiocarbamato moiety was confirmed on the basis of IR spectral data.

  18. Atom condensation on an atomically smooth surface: Ir, Re, W, and Pd on Ir(111)

    International Nuclear Information System (INIS)

    Wang, S.C.; Ehrlich, G.


    The distribution of condensing metal atoms over the two types of sites present on an atomically smooth Ir(111) has been measured in a field ion microscope. For Ir, Re, W, and Pd from a thermal source, condensing on Ir(111) at ∼20 K, the atoms are randomly distributed, as expected if they condense at the first site struck

  19. Biochemical applications of FT-IR spectroscopy

    NARCIS (Netherlands)

    Pistorius, A.M.A.


    This thesis describes the use of (FT-)IR spectroscopy in general biochemical research. In chapter 3, IR spectroscopy is used in the quantitation of residual detergent after reconstitution of an integral membrane protein in a pre-defined lipid matrix. This chapter discusses the choice of the

  20. How to remedy Eurocentrism in IR?

    DEFF Research Database (Denmark)

    Bilgin, Pinar


    While IR's Eurocentric limits are usually acknowledged, what those limits mean for theorizing about the international is seldom clarified. In The Global Transformation, Buzan and Lawson offer a 'composite approach' that goes some way towards addressing IR's Eurocentrism, challenging existing myth...

  1. Benzene adsorption and oxidation on Ir(111)

    NARCIS (Netherlands)

    Weststrate, C.J.; Bakker, J.W.; Gluhoi, A.C.; Ludwig, W.; Nieuwenhuys, B.E.


    Adsorption, decompn. and oxidn. of benzene on Ir(1 1 1) was studied by high resoln. (synchrotron) XPS, temp. programmed desorption and LEED. Mol. adsorption of benzene on Ir(1 1 1) is obsd. between 170 K and 350 K. Above this temp. both desorption and decompn. of benzene take place. An ordered

  2. The Charge State of Polycyclic Aromatic Hydrocarbons across a Reflection Nebula, an H II Region, and a Planetary Nebula (United States)

    Boersma, C.; Bregman, J.; Allamandola, L. J.


    Low-resolution Spitzer-IRS spectral map data of a reflection nebula (NGC 7023), H II region (M17), and planetary nebula (NGC 40), totaling 1417 spectra, are analyzed using the data and tools available through the NASA Ames PAH IR Spectroscopic Database. The polycyclic aromatic hydrocarbon (PAH) emission is broken down into PAH charge and size subclass contributions using a database-fitting approach. The resulting charge breakdown results are combined with those derived using the traditional PAH band strength ratio approach, which interprets particular PAH band strength ratios as proxies for PAH charge. Here the 6.2/11.2 μm PAH band strength ratio is successfully calibrated against its database equivalent: the {n}PAH}+}/{n}PAH}0} ratio. In turn, this ratio is converted into the PAH ionization parameter, which relates it to the strength of the radiation field, gas temperature, and electron density. Population diagrams are used to derive the {{{H}}}2 density and temperature. The bifurcated plot of the 8.6 versus 11.2 μm PAH band strength for the northwest photo dissociation region in NGC 7023 is shown to be a robust diagnostic template for the {n}PAH}+}/{n}PAH}0} ratio in all three objects. Template spectra for the PAH charge and size subclasses are determined for each object and shown to favorably compare. Using the determined template spectra from NGC 7023 to fit the emission in all three objects yields, upon inspection of the Structure SIMilarity maps, satisfactory results. The choice of extinction curve proves to be critical. Concluding, the distinctly different astronomical environments of a reflection nebula, H II region, and planetary nebula are reflected in their PAH emission spectra.

  3. Synthesis, characterization, DNA interaction and antimicrobial screening of isatin-based polypyridyl mixed-ligand Cu(II and Zn(II complexes

    Directory of Open Access Journals (Sweden)



    Full Text Available Several mixed ligand Cu(II/Zn(II complexes using 3-(phenyl-imino-1,3-dihydro-2H-indol-2-one (obtained by the condensation of isatin and aniline as the primary ligand and 1,10-phenanthroline (phen/2,2’-bipyridine (bpy as an additional ligand were synthesized and characterized analytically and spectroscopically by elemental analyses, magnetic susceptibility and molar conductance measurements, as well as by UV–Vis, IR, NMR and FAB mass spectroscopy. The interaction of the complexes with calf thymus (CT DNA was studied using absorption spectra, cyclic voltammetric and viscosity measurements. They exhibit absorption hypochromicity, and the specific viscosity increased during the binding of the complexes to calf thymus DNA. The shifts in the oxidation–reduction potential and changes in peak current on addition of DNA were shown by CV measurements. The Cu(II/Zn(II complexes were found to promote cleavage of pUC19 DNA from the supercoiled form I to the open circular form II and linear form III. The complexes show enhanced antifungal and antibacterial activities compared with the free ligand.

  4. The ir emission features: Emission from PAH (Polycyclic Aromatic Hydrocarbons) molecules and amorphous carbon particles

    Energy Technology Data Exchange (ETDEWEB)

    Allamandola, L.J.; Tielens, A.G.G.M.; Barker, J.R.


    PAHs can have several forms in the interstellar medium. To assess the importance of each requires the availability of a collection of high quality, complete mid-ir interstellar emission spectra, a collection of laboratory spectra of PAH samples prepared under realistic conditions and a firm understanding of the microscopic emission mechanism. Given what we currently know about PAHs, the spectroscopic data suggests that there are at least two components which contribute to the interstellar emission spectrum: free molecule sized PAHs producing the narrow features and amorphous carbon particles (which are primarily made up of an irregular ''lattice'' of PAHs) contributing to the broad underlying components. An exact treatment of the ir fluorescence from highly vibrationally excited large molecules shows that species containing between 20 and 30 carbon atoms are responsible for the narrow features, although the spectra match more closely with the spectra of amorphous carbon particles. Since little is known about the spectroscopic properties of free PAHs and PAH clusters, much laboratory work is called for in conjunction with an observational program which focuses on the spatial characteristics of the spectra. In this way the distribution and evolution of carbon from molecule to particle can be traced. 38 refs., 9 figs.

  5. The ir emission features: Emission from PAH [Polycyclic Aromatic Hydrocarbons] molecules and amorphous carbon particles

    International Nuclear Information System (INIS)

    Allamandola, L.J.; Tielens, A.G.G.M.; Barker, J.R.


    PAHs can have several forms in the interstellar medium. To assess the importance of each requires the availability of a collection of high quality, complete mid-ir interstellar emission spectra, a collection of laboratory spectra of PAH samples prepared under realistic conditions and a firm understanding of the microscopic emission mechanism. Given what we currently know about PAHs, the spectroscopic data suggests that there are at least two components which contribute to the interstellar emission spectrum: free molecule sized PAHs producing the narrow features and amorphous carbon particles (which are primarily made up of an irregular ''lattice'' of PAHs) contributing to the broad underlying components. An exact treatment of the ir fluorescence from highly vibrationally excited large molecules shows that species containing between 20 and 30 carbon atoms are responsible for the narrow features, although the spectra match more closely with the spectra of amorphous carbon particles. Since little is known about the spectroscopic properties of free PAHs and PAH clusters, much laboratory work is called for in conjunction with an observational program which focuses on the spatial characteristics of the spectra. In this way the distribution and evolution of carbon from molecule to particle can be traced. 38 refs., 9 figs

  6. Smulkaus ir vidutinio verslo konkurencingumas Lietuvoje


    Vijeikis, Juozas; Makštutis, Antanas


    Straipsnio mokslinė problema, naujumas ir aktualumas. Konkurencingumas kaip įmonių efektyvios veiklos reiškinys yra aktualus šalies verslo gyvenime vykdant darnios ekonominės plėtros politiką. Ši politika kaip problema smulkaus ir vidutinio verslo (SVV) plėtrai ir konkurencingumui didinti nėra sistemiškai ištirta ir aprašyta Lietuvos sąlygomis mokslinėje ir praktinėje literatūroje. Vienas svarbiausių veiksnių, siekiant spartaus ekonominio augimo, yra darnios verslininkystės plėtra Lietuvoje n...

  7. The NASA Ames Polycyclic Aromatic Hydrocarbon Infrared Spectroscopic Database : The Computed Spectra

    NARCIS (Netherlands)

    Bauschlicher, C. W.; Boersma, C.; Ricca, A.; Mattioda, A. L.; Cami, J.; Peeters, E.; de Armas, F. Sanchez; Saborido, G. Puerta; Hudgins, D. M.; Allamandola, L. J.

    The astronomical emission features, formerly known as the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create a collection of PAH IR spectra relevant

  8. Sulfur Speciation of Crude Oils by Partial Least Squares Regression Modeling of Their Infrared Spectra

    NARCIS (Netherlands)

    de Peinder, P.; Visser, T.; Wagemans, R.W.P.; Blomberg, J.; Chaabani, H.; Soulimani, F.; Weckhuysen, B.M.


    Research has been carried out to determine the feasibility of partial least-squares regression (PLS) modeling of infrared (IR) spectra of crude oils as a tool for fast sulfur speciation. The study is a continuation of a previously developed method to predict long and short residue properties of

  9. Characterization of proton in Y-doped SrZrO3 polycrystal by IR spectroscopy

    International Nuclear Information System (INIS)

    Hibino, T.; Mizutani, K.; Yajima, T.; Iwahara, H.


    To characterize proton in Y-doped SrZrO 3 polycrystal, protonic conductivities and infrared spectra were measured. IR spectra exhibited 2 OH bands in 3500-2800 and 2650-2300 cm -1 regions, indicating that proton was bound to lattice oxide ion and that its strength of bonding was rather weak. The decrease in conductivity by replacing H + with D + suggested that the conducting ion was not hydroxide but proton and that it migrated via the dissociation of O-H bond. (author). 15 refs., 5 figs

  10. Synthesis, spectra and electrochemistry of dinitro-bis- {2-(phenylazo ...

    Indian Academy of Sciences (India)



    Sep 18, 2006 ... Synthesis, spectra and electrochemistry of dinitro-bis-. {2-(phenylazo)pyrimidine} ruthenium(II). Nitro–nitroso derivatives and reactivity of the electrophilic nitrosyl centre. PRITHWIRAJ BYABARTTA. Department of Chemistry, The University of Burdwan, Burdwan 713 104. Present address: Departmento de ...

  11. Structural and antimicrobial studies of coordination compounds of VO(II, Co(II, Ni(II and Cu(II with some Schiff bases involving 2-amino-4-chlorophenol

    Directory of Open Access Journals (Sweden)

    A. P. MISHRA


    Full Text Available Complexes of tailor-made ligands with life essential metal ions may be an emerging area to answer the problem of multi-drug resistance (MDR. The coordination complexes of VO(II, Co(II, Ni(II and Cu(II with the Schiff bases derived from 2-hydroxyacetophenone/2-chlorobenzaldehyde with 2-ami¬no-4-chlorophenol were synthesized and characterized by elemental analysis, molar conductance, electronic spectra, FT-IR, ESR, FAB mass, thermal and magnetic susceptibility measurements. The FAB mass and thermal data show degradation of the complexes. The ligand A (2-hydroxyacetophenone-2amino-4-chlorophenol behaved as tridentate and ligand B (2-chlorobenzylidene-2-amino-4-chlorophenol as bidentate, coordinating through O and N donors. The complexes [VO(A(H2O]×xH2O, [M(A(H2On]×xH2O for Co and Ni, [Cu(A(H2O] and [VO(B2]×xH2O, [M(B2(H2On] for Co and Cu and [Ni(B2] exhibited coordination numbers 4, 5 or 6. X-ray powder diffraction data (a = 11.00417 Å, b = 11.706081 Å and c = 54.46780 Å showed that [Cu(CACP2(H2O2], complex 8, crystallized in the orthorhombic system. The in vitro biological screening effects of the investigated compounds were tested against the bacteria Escherichia coli, Staphylococcus aureus and Streptococcus fecalis and the fungi Aspergillus niger, Trichoderma polysporum and Candida albicans by the serial dilution method. A comparative study of the MIC values of the Schiff base and their [M(B2(H2O2] complexes (Co(II, complex 6 and Cu(II, complex 8, indicated that the metal complexes exhibited a higher or lower antimicrobial activity than 2-chlorobenzylidene-2-amino-4-chlorophenol as the free ligand (B.

  12. Real time observation of proteolysis with Fourier transform infrared (FT-IR) and UV-circular dichroism spectroscopy: Watching a protease eat a protein (United States)

    Güler, Günnur; Džafić, Enela; Vorob'ev, Mikhail M.; Vogel, Vitali; Mäntele, Werner


    Fourier transform infrared (FT-IR)- and UV-circular dichroism (UV-CD) spectroscopy have been used to study real-time proteolytic digestion of β-lactoglobulin (β-LG) and β-casein (β-CN) by trypsin at various substrate/enzyme ratios in D 2O-buffer at 37 °C. Both techniques confirm that protein substrate looses its secondary structure upon conversion to the peptide fragments. This perturbation alters the backbone of the protein chain resulting in conformational changes and degrading of the intact protein. Precisely, the most significant spectral changes which arise from digestion take place in the amide I and amide II regions. The FT-IR spectra for the degraded β-LG show a decrease around 1634 cm -1, suggesting a decrease of β-sheet structure in the course of hydrolysis. Similarly, the intensity around the 1654 cm -1 band decreases for β-CN digested by trypsin, indicating a reduction in the α-helical part. On the other hand, the intensity around ˜1594 cm -1 and ˜1406 cm -1 increases upon enzymatic breakdown of both substrates, suggesting an increase in the antisymmetric and symmetric stretching modes of free carboxylates, respectively, as released digestion products. Observation of further H/D exchange in the course of digestion manifests the structural opening of the buried groups and accessibility to the core of the substrate. On the basis of the UV-CD spectra recorded for β-LG and β-CN digested by trypsin, the unordered structure increases concomitant with a decrease in the remaining structure, thus, revealing breakdown of the intact protein into smaller fragments. This model study in a closed reaction system may serve as a basis for the much more complex digestion processes in an open reaction system such as the stomach.

  13. Adsorption of platinum(IV) and palladium(II) from aqueous solution by thiourea-modified chitosan microspheres

    International Nuclear Information System (INIS)

    Zhou Limin; Liu Jinhui; Liu Zhirong


    The chitosan microparticles were prepared using the inverse phase emulsion dispersion method and modified with thiourea (TCS). TCS was characterized by scanning electron microscope (SEM), the Fourier transform infrared (FT-IR) spectra, sulfur elemental analysis, specific surface area and pore diameter. The effects of various parameters, such as pH, contact time, initial concentration and temperature, on the adsorption of Pt(IV) and Pd(II) by TCS were investigated. The results showed that the maximum adsorption capacity was found at pH 2.0 for both Pt(IV) and Pd(II). TCS can selectively adsorb Pt(IV) and Pd(II) from binary mixtures with Cu(II), Pb(II), Cd(II), Zn(II), Ca(II), and Mg(II). The adsorption reaction followed the pseudo-second-order kinetics, indicating the main adsorption mechanism of chemical adsorption. The isotherm adsorption equilibrium was well described by Langmuir isotherms with the maximum adsorption capacity of 129.9 mg/g for Pt(IV) and 112.4 mg/g for Pd(II). The adsorption capacity of both Pt(IV) and Pd(II) decreased with temperature increasing. The negative values of enthalpy (ΔH o ) and Gibbs free energy (ΔG o ) indicate that the adsorption process is exothermic and spontaneous in nature. The adsorbent was stable without loss of the adsorption capacity up to at least 5 cycles and the desorption efficiencies were above 95% when 0.5 M EDTA-0.5 M H 2 SO 4 eluent was used. The results also showed that the preconcentration factor for Pt(IV) and Pd(II) was 196 and 172, respectively, and the recovery was found to be more than 97% for both precious metal ions.

  14. Tarptautinio turizmo raida ir vystymo prognozės Lietuvoje ir Lenkijoje


    Veličkaitė, Dalia


    Išanalizuota ir įvertinta Lietuvos ir Lenkijos atvykstamojo turizmo raida 2000- 2007m., užsienio turistų srautai, apgyvendinimo paslaugų paklausa, turistų tikslai ir kelionių transporto pasirinkimas, turistų išlaidos ir šalių turizmo pajamos, iškeltos atvykstamojo turizmo problemos bei pateikti jų sprendimo siūlymai.paskutinėje darbo dalyje buvo atliktos 2008- 2015metų Lietuvos ir Lenkijos turizmo raidos prognozės. In the final master work Lithuanian and Poland arriving tourism development...

  15. IGF-II Promotes Stemness of Neural Restricted Precursors (United States)

    Ziegler, Amber N.; Schneider, Joel S.; Qin, Mei; Tyler, William A.; Pintar, John E.; Fraidenraich, Diego; Wood, Teresa L.; Levison, Steven W.


    Insulin-like growth factor (IGF)-I and IGF-II regulate brain development and growth through the IGF type 1 receptor (IGF-1R). Less appreciated is that IGF-II, but not IGF-I, activates a splice variant of the insulin receptor (IR) known as IR-A. We hypothesized that IGF-II exerts distinct effects from IGF-I on neural stem/progenitor cells (NSPs) via its interaction with IR-A. Immunofluorescence revealed high IGF-II in the medial region of the subventricular zone (SVZ) comprising the neural stem cell niche, with IGF-II mRNA predominant in the adjacent choroid plexus. The IGF-1R and the IR isoforms were differentially expressed with IR-A predominant in the medial SVZ, whereas the IGF-1R was more abundant laterally. Similarly, IR-A was more highly expressed by NSPs, whereas the IGF-1R was more highly expressed by lineage restricted cells. In vitro, IGF-II was more potent in promoting NSP expansion than either IGF-I or standard growth medium. Limiting dilution and differentiation assays revealed that IGF-II was superior to IGF-I in promoting stemness. In vivo, NSPs propagated in IGF-II migrated to and took up residence in periventricular niches while IGF-I-treated NSPs predominantly colonized white matter. Knockdown of IR or IGF-1R using shRNAs supported the conclusion that the IGF-1R promotes progenitor proliferation, whereas the IR is important for self-renewal. Q-PCR revealed that IGF-II increased Oct4, Sox1, and FABP7 mRNA levels in NSPs. Our data support the conclusion that IGF-II promotes the self-renewal of neural stem/progenitors via the IR. By contrast, IGF-1R functions as a mitogenic receptor to increase precursor abundance. PMID:22593020

  16. Mid-IR and far-IR investigation of AgI-doped silver diborate glasses

    International Nuclear Information System (INIS)

    Hudgens, J.J.; Martin, S.W.


    The structures of xAgI+(1-x)Ag 2 O·2B 2 O 3 glasses, where 0.2≤x≤0.6, have been investigated using mid- and far-infrared spectroscopy. The mid-IR spectra revealed that in those glasses prepared using AgNO 3 as the starting material for Ag 2 O, the BO 4 - /BO 3 ratio is constant with increasing amounts of AgI as would be expected form the proposed behavior of AgI in these glasses. However, a survey of the literature revealed those glasses prepared from pure Ag 2 O show a strong linear dependence of the BO 4 - /BO 3 ratio on AgI content. Most probably, in those glasses prepared with Ag 2 O the Ag 2 O/B 2 O 3 ratio changes with AgI content due to the decomposition of Ag 2 O during melting. This different behavior is associated with AgNO 3 decomposing to Ag 2 O with heating followed by incorporation into the glassy network. For Ag 2 O used directly, it is proposed that it decomposes to Ag metal and O 2 (gas) with heating before it can be incorporated into the borate network. This latter behavior decreases with increasing AgI in the batch composition because AgI lowers the liquidus temperature of the melt considerably. The far-IR analysis of the AgI-doped silver diborate glasses suggests that there are three coordination environments for the Ag + ions; one with iodide anions and the other two with oxygen ions. It is proposed that the separate oxygen coordination environments for the Ag + ions arise from one with bridging oxygens of BO 4 - units, and the other with nonbridging oxygens on BO 3 - units. Furthermore, it is proposed that the Ag + ions in the iodide-ion environments progressively agglomerate into disordered regions of AgI, but do not form structures similar to α-AgI. (Abstract Truncated)

  17. Heavy components coupling effect on building response spectra generation

    International Nuclear Information System (INIS)

    Liu, T.H.; Johnson, E.R.


    This study investigates the dynamic coupling effect on the floor response spectra between the heavy components and the Reactor Interior (R/I) building in a PWR. The following cases were studied: (I) simplified models of one and two lump mass models representing building and heavy components, and (II) actual plant building and heavy component models. Response spectra are developed at building nodes for all models, using time-history analysis methods. Comparisons of response spectra from various models are made to observe the coupling effects. In some cases, this study found that the coupling would reduce the response spectra values in certain frequency regions even if the coupling is not required according to the above criteria. (orig./HP)

  18. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy. (United States)

    Qu, Lei; Chen, Jian-Bo; Zhang, Gui-Jun; Sun, Su-Qin; Zheng, Jing


    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p=0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR. Copyright © 2016 Elsevier B.V. All rights reserved.

  19. Combined IR-Raman vs vibrational sum-frequency heterospectral correlation spectroscopy (United States)

    Roy, Sandra; Beutier, Clémentine; Hore, Dennis K.


    Vibrational sum-frequency generation spectroscopy is a valuable probe of surface structure, particularly when the same molecules are present in one of the adjacent bulk solid or solution phases. As a result of the non-centrosymmetric requirement of SFG, the signal generated is a marker of the extent to which the molecules are ordered in an arrangement that breaks the up-down symmetry at the surface. In cases where the accompanying changes in the bulk are of interest in understanding and interpreting the surface structure, simultaneous analysis of the bulk IR absorption or bulk Raman scattering is helpful, and may be used in heterospectral surface-bulk two-dimensional correlation. We demonstrate that, in such cases, generating a new type of bulk spectrum that combines the IR and Raman amplitudes is a better candidate than the individual IR and Raman spectra for the purpose of correlation with the SFG signal.

  20. Application of FT-IR Classification Method in Silica-Plant Extracts Composites Quality Testing (United States)

    Bicu, A.; Drumea, V.; Mihaiescu, D. E.; Purcareanu, B.; Florea, M. A.; Trică, B.; Vasilievici, G.; Draga, S.; Buse, E.; Olariu, L.


    Our present work is concerned with the validation and quality testing efforts of mesoporous silica - plant extracts composites, in order to sustain the standardization process of plant-based pharmaceutical products. The synthesis of the silica support were performed by using a TEOS based synthetic route and CTAB as a template, at room temperature and normal pressure. The silica support was analyzed by advanced characterization methods (SEM, TEM, BET, DLS and FT-IR), and loaded with Calendula officinalis and Salvia officinalis standardized extracts. Further desorption studies were performed in order to prove the sustained release properties of the final materials. Intermediate and final product identification was performed by a FT-IR classification method, using the MID-range of the IR spectra, and statistical representative samples from repetitive synthetic stages. The obtained results recommend this analytical method as a fast and cost effective alternative to the classic identification methods.