WorldWideScience

Sample records for ii ir spectra

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

    Science.gov (United States)

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

    2013-06-01

    A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms. Copyright © 2013 Elsevier B.V. All rights reserved.

  2. Copper(II) and nickel(II) complexes of tetradentate Schiff base ligand: UV-Vis and FT-IR spectra and DFT calculation of electronic, vibrational and nonlinear optical properties

    Science.gov (United States)

    Zarei, Seyed Amir; Khaledian, Donya; Akhtari, Keivan; Hassanzadeh, Keyumars

    2015-11-01

    The experimental fourier transform infrared (FT-IR) and ultraviolet-visible (UV-Vis) spectra of copper(II) and nickel(II) complexes of the deprotonated tetradentate Schiff base ligand N,N‧-bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine (H2L) are compared with their corresponding theoretical ones. The applied theoretical method is based on the density functional theory and time-dependent density functional theory at the UPBE0/PBE0 levels using Def2-TZVP basis set. The computational optimised geometric parameters of the complexes are in good agreement with their corresponding experimental data. The FT-IR and UV-Vis spectra of the complexes were reproduced on the basis of their optimised structures. The vibrational assignments of some fundamental modes of the complexes are performed. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies are calculated. The analyses of the calculated electronic absorption spectra of the complexes are carried out to elucidate the electronic transitions assignments and their characters. Second-order nonlinear optical property of the complexes is evaluated by the above-mentioned theoretical method that implies much greater values for the complexes in comparison with the corresponding value of urea.

  3. Spectra calculations in central and wing regions of CO{sub 2} IR bands between 10 and 20 {mu}m. II. Atmospheric solar occultation spectra

    Energy Technology Data Exchange (ETDEWEB)

    Niro, F.; Hase, F.; Camy-Peyret, C.; Payan, S.; Hartmann, J.-M. E-mail: jean-michel.hartmann@ppm.u-psud.fr

    2005-01-01

    The theoretical approach based on the Energy Corrected Sudden Approximation presented in the previous companion paper is used in order to account for line-mixing effects in infrared bands of CO{sub 2}. Its performance, which was demonstrated using laboratory spectra is confirmed here by considering atmospheric transmission in the 10-14 {mu}m region. Comparisons are made between forward calculations of atmospheric transmission spectra and values measured using two different solar occultation experiments based on high resolution Fourier transform instruments. The results demonstrate that neglecting line-mixing and using a Voigt model can lead to a very large overestimation of absorption that may extend over more than 300 cm{sup -1} in the wing of the CO{sub 2} {nu}{sub 2} band. They also demonstrate the capability of our model to represent accurately the absorption in the entire region for a variety of atmospheric paths. Among positive consequences of the quality of the model, the possibility of retrieving amounts of (heavy) trace gases with weak and broad absorption features is demonstrated.

  4. Optical constants of silicon carbide for astrophysical applications. II. Extending optical functions from IR to UV using single-crystal absorption spectra

    CERN Document Server

    Hofmeister, A M; Goncharov, A F; Speck, A K

    2009-01-01

    Laboratory measurements of unpolarized and polarized absorption spectra of various samples and crystal stuctures of silicon carbide (SiC) are presented from 1200--35,000 cm$^{-1}$ ($\\lambda \\sim$ 8--0.28 $\\mu$m) and used to improve the accuracy of optical functions ($n$ and $k$) from the infrared (IR) to the ultraviolet (UV). Comparison with previous $\\lambda \\sim$ 6--20 $\\mu$m thin-film spectra constrains the thickness of the films and verifies that recent IR reflectivity data provide correct values for $k$ in the IR region. We extract $n$ and $k$ needed for radiative transfer models using a new ``difference method'', which utilizes transmission spectra measured from two SiC single-crystals with different thicknesses. This method is ideal for near-IR to visible regions where absorbance and reflectance are low and can be applied to any material. Comparing our results with previous UV measurements of SiC, we distinguish between chemical and structural effects at high frequency. We find that for all spectral re...

  5. Studies of ternary surface complexes at liquid-solid interfaces in seawater. 3: Comparative studies of the E(%)-pH curves and the diffuse reflectance IR spectra of the {alpha}-FeOOH-Cu(II)-tryptophan system

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Zhengbin; Wang Wei; Liu Liansheng; Fu Youjun; Wu Zhijian [Ocean Univ. of Qingdao (China). Inst. of Marine Chemistry

    1997-06-01

    The E(%)-pH curves of the ternary surface complexes at liquid-solid interfaces in the simulated seawater system of {alpha}-FeOOH-Cu(II)-tryptophan were determined. The diffuse reflectance IR spectra of the species at the solid surfaces in the above ternary equilibration system were examined. The above two results were comparatively studied. It is shown that the coadsorption of Cu(II) and tryptophan on {alpha}0FeOOH surface results in the formation of the ternary surface complex. Cu(II) can promote the exchange adsorption of tryptophan on {alpha}-FeOOH surface. The diffuse reflectance IR spectra can give one some evidence for the structure of the ternary surface complex, and these results are in accordance with the results of the E(%)-pH curves.

  6. A unique manganese (II) complex of 4-methoxy-pyridine-2-carboxylate: Synthesis, crystal structure, FT-IR and UV-Vis spectra and DFT calculations

    Science.gov (United States)

    Tamer, Ömer

    2017-09-01

    The first metal complex of 4-Methoxy-pyridine-2-carboxylic acid, [Mn(4-mpic)2(H2O)2], has been synthesized, and its crystal structure has been determined by X-Ray diffraction method. The FT-IR spectrum for [Mn(4-mpic)2(H2O)2] complex has been presented in this paper, as compared with that of single 4-mpic ligand. The electronic absorption spectrum recorded in DMSO solvent revealed that the ligand metal charge transfer (LMCT) interactions occur in Mn(II) complex. In order to support experimental results, density functional theory (DFT) calculations have been also carried out with the hybrid B3LYP functional. The coordination sphere of central Mn(II) ion has been evaluated by using the hyperconjugative interactions between the lone pair electrons of metal and donor atoms (N and O). The natural charge of Mn(II) ion demonstrated that the electronic transitions from metal ion to 4-mpic are higher than those in reverse direction. The carboxylate group has been determined as the most reactive side of Mn(II) complex in chemical reactions. A comparison among Mulliken, NBO and APT charges has been carried out for Mn(II) complex system. The first static hyperpolarizability parameter for Mn(II) complex has been also investigated by using B3LYP level.

  7. A new method for compression-rebuilding of IR spectra

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    This work presents a new spectral data compression-rebuilding technique to translate the full IR spectral data into compact codes based on the analysis and comprehension encoding approach. This method has been successfully applied to a sample set of 505 IR spectra randomly picked from 100 000 spectra. The results show that the compression ratio reaches 12.7:1 under a very weak curve distortion. The choice of the number and shape of the basis functions is flexible. The IR spectra can be compressed in a fixed data size in fulfilling the distortion criteria. The data after compression have no significance in the sense of IR spectra. To recover the original spectra, a specific algorithm must be applied. So the method can be used as a cryptic tool. Furthermore, the method can be applied to the compression of other complex curve by utilizing some of proper basis functions.

  8. A Simulation Program for Dynamic Infrared (IR) Spectra

    Science.gov (United States)

    Zoerb, Matthew C.; Harris, Charles B.

    2013-01-01

    A free program for the simulation of dynamic infrared (IR) spectra is presented. The program simulates the spectrum of two exchanging IR peaks based on simple input parameters. Larger systems can be simulated with minor modifications. The program is available as an executable program for PCs or can be run in MATLAB on any operating system. Source…

  9. Spin crossover in iron(II) tris(2-(2 '-pyridyl)benzimidazole) complex monitored by variable temperature methods: synchrotron powder diffraction, DSC, IR spectra, Mössbauer spectra, and magnetic susceptibility

    Science.gov (United States)

    Boča, R.; Boča, M.; Ehrenberg, H.; Fuess, H.; Linert, W.; Renz, F.; Svoboda, I.

    2003-09-01

    The thermal expansion of the spin crossover system [Fe(pybzim) 3](ClO 4) 2 · H 2O (pybzim=2-(2 '-pyridyl)benzimidazole) has been determined from powder X-ray data between 50 and 250 K; the wavelength of the synchrotron source was 1.21888(1) Å. The unit cell parameters of the triclinic crystal system were a=12.091 Å, b=12.225 Å, c=14.083 Å, α=77.70°, β=80.35°, γ=74.35°, and V=1944.9 Å 3 at 250 K. In addition to the linear thermal expansion of the unit cell volume, an extra expansion due to the low-spin (LS) to high-spin (HS) transition is observed. The V( T) function shows a sudden increase comparable with the step in the effective magnetic moment at the transition region (140 K). A similar behavior is obtained on the basis of the infrared spectra. The absorption bands corresponding to the metal-ligand stretching modes change their intensities upon heating: the bands corresponding to the low-spin molecules (at ca. 409, 430, 443, and 460 cm -1) disappear in the gain of the high-spin bands (at 259 and 285 cm -1). The variable-temperature data obtained by different techniques (powder diffraction, EXAFS, IR spectra, Mössbauer spectra, magnetic susceptibility, DSC) have been transformed to a common basis - the temperature dependence of the high-spin mole fraction xHS( T). The application of the Ising-like (two-level) model of the spin crossover led to the thermodynamic data Δ H=2.6 kJ mol -1 and Δ S=19 J K -1 mol -1 as well as to the cooperativeness J/ k≈110 K (subtracted from the susceptibility data) that characterizes the abruptness of the spin crossover in the solid state.

  10. Spin crossover in iron(II) tris(2-(2{sup '}-pyridyl)benzimidazole) complex monitored by variable temperature methods: synchrotron powder diffraction, DSC, IR spectra, Moessbauer spectra, and magnetic susceptibility

    Energy Technology Data Exchange (ETDEWEB)

    Boca, R.; Boca, M.; Ehrenberg, H.; Fuess, H.; Linert, W.; Renz, F.; Svoboda, I

    2003-09-15

    The thermal expansion of the spin crossover system [Fe(pybzim){sub 3}](ClO{sub 4}){sub 2} {center_dot} H{sub 2}O (pybzim=2-(2{sup '}-pyridyl)benzimidazole) has been determined from powder X-ray data between 50 and 250 K; the wavelength of the synchrotron source was 1.21888(1) A. The unit cell parameters of the triclinic crystal system were a=12.091 A, b=12.225 A, c=14.083 A, {alpha}=77.70 deg., {beta}=80.35 deg., {gamma}=74.35 deg., and V=1944.9 A{sup 3} at 250 K. In addition to the linear thermal expansion of the unit cell volume, an extra expansion due to the low-spin (LS) to high-spin (HS) transition is observed. The V(T) function shows a sudden increase comparable with the step in the effective magnetic moment at the transition region (140 K). A similar behavior is obtained on the basis of the infrared spectra. The absorption bands corresponding to the metal-ligand stretching modes change their intensities upon heating: the bands corresponding to the low-spin molecules (at ca. 409, 430, 443, and 460 cm{sup -1}) disappear in the gain of the high-spin bands (at 259 and 285 cm{sup -1}). The variable-temperature data obtained by different techniques (powder diffraction, EXAFS, IR spectra, Moessbauer spectra, magnetic susceptibility, DSC) have been transformed to a common basis - the temperature dependence of the high-spin mole fraction x{sub HS}(T). The application of the Ising-like (two-level) model of the spin crossover led to the thermodynamic data {delta}H=2.6 kJ mol{sup -1} and {delta}S=19 J K{sup -1} mol{sup -1} as well as to the cooperativeness J/k{approx}110 K (subtracted from the susceptibility data) that characterizes the abruptness of the spin crossover in the solid state.

  11. Calculation of IR-spectra of structural fragments of lignins

    Science.gov (United States)

    Derkacheva, O. Yu.; Ishankhodzhaeva, M. M.

    2016-12-01

    To study structure of softwood lignins the experimental and theoretical IR-spectra in middle IR-diapason were analyzed. To interpret these data the quantum chemical calculations of IR-spectra of general dimmer fragments of softwood lignins by method of density functional theory (DFT/B3LYP) with 6-31G(d,p) as basis set were carried out. These calculations showed that frequencies of normal vibrations of fragment with β-alkyl-aryl linkage are close to the experimental values of the IR absorption bands of lignin, and infrared spectrum of this structure is similar to the experimental spectrum of lignin. The calculations with accounting for the solvent showed a strong increase in the intensity of the majority of the bands and the solvent effect on the frequencies of vibrations.

  12. c2d Spitzer IRS Spectra of Disks around T Tauri Stars. III. [Ne II], [Fe I], and H_2 gas-phase lines

    CERN Document Server

    Lahuis, Fred; Blake, Geoffrey A; Evans, Neal J; Kessler-Silacci, Jacqueline E; Pontoppidan, Klaus M

    2007-01-01

    We present a survey of mid-infrared gas-phase lines toward a sample of 76 circumstellar disks around low mass pre-main sequence stars from the Spitzer "Cores to Disks" legacy program. We report the first detections of [Ne II] and [Fe I] toward classical T Tauri stars in ~20% respectively ~9% of our sources. The observed [Ne II] line fluxes and upper limits are consistent with [Ne II] excitation in an X-ray irradiated disk around stars with X-ray luminosities L_X=10^{29}-10^{31} erg s^{-1}. [Fe I] is detected at ~10^-5-10^-4 L_Sun, but no [S I] or [Fe II] is detected down to ~10^{-6} L_Sun. The [Fe I] detections indicate the presence of gas-rich disks with masses of >~0.1 M_J. No H_2 0-0 S(0) and S(1) disk emission is detected, except for S(1) toward one source. These data give upper limits on the warm (T~100-200K) gas mass of a few Jovian masses, consistent with recent T Tauri disk models which include gas heating by stellar radiation. Compact disk emission of hot (T>~500K) gas is observed through the H_2 0-0...

  13. IR Spectra and Bond Energies Computed Using DFT

    Science.gov (United States)

    Bauschlicher, Charles; Andrews, Lester; Arnold, James (Technical Monitor)

    2000-01-01

    The combination of density functional theory (DFT) frequencies and infrared (IR) intensities and experimental spectra is a very powerful tool in the identification of molecules and ions. The computed and measured isotopic ratios make the identification much more secure than frequencies and intensities alone. This will be illustrated using several examples, such as Mn(CO)n and Mn(CO)n-. The accuracy of DFT metal-ligand bond energies will also be discussed.

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

    Science.gov (United States)

    Jauhari, Shekeab

    2008-09-01

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

  15. [IR and Raman spectra studies of Rotundine based on DFT].

    Science.gov (United States)

    Li, Jun-Ping; Zhou, Guang-Ming; Zhang, Li-Jun; Cheng, Hong-Mei; Qin, Hong-Ying

    2014-11-01

    Infrared spectroscopy (IR), the normal Raman spectroscopy (NRS) and the surface enhanced Raman spectroscopy (SERS) in new Ag/Cu nanomaterial of Rotundine were studied in the present paper. The IR and the NRS of Rotundine were calculated by the density functional theory (DFT) using B3LYP/6-311+G(d, p), then the spectral intensity graph of Rotundine were given. The vibrational peaks were assigned comprehensively by the visualization software of Gauss view 5. 0. Rotundine has obvious infrared and Raman vibrational peak in the wave number range of 3 300-2500 and 1 800-600 cm(-1). SnCl2 and PVP was used as capping agent for the silver nanoparticles in SERS of Rotundine. Finally, by using the method of cyclic immersion well dispersed silver nanoparticles was obtained and achieved good enhancement effect. This molecule acquired strong selective enhancement vibration peak, In the wave number ranges of 1 500-1 400 and 1 000-700 cm(-1) the enhancement effect is most obvious. After analyzed, the methylene of this molecule is adsorbed on the silver nanoparticles surface and the angle between the benzene ring and the silver substrate is close to 90 degrees. The theoretically calculated spectra of Rotundine are consistent with the obtained experimental spectra. There are some differences may be due to the interaction forces between molecules and so on. The visualization software displayed the structure characteristics and molecular group vibration of this molecular visually and provided important basis for assigning the vibrational peaks. Rotundine is an important traditional Chinese medicine agent contained in many kinds of sedative drugs. The study provides a strong basis for the rapid, feature and trace identification of Rotundine and also supplies important reference for the biological role of central inhibition of analgesic drugs.

  16. Amide I'-II' 2D IR spectroscopy provides enhanced protein secondary structural sensitivity.

    Science.gov (United States)

    Deflores, Lauren P; Ganim, Ziad; Nicodemus, Rebecca A; Tokmakoff, Andrei

    2009-03-11

    We demonstrate how multimode 2D IR spectroscopy of the protein amide I' and II' vibrations can be used to distinguish protein secondary structure. Polarization-dependent amide I'-II' 2D IR experiments on poly-l-lysine in the beta-sheet, alpha-helix, and random coil conformations show that a combination of amide I' and II' diagonal and cross peaks can effectively distinguish between secondary structural content, where amide I' infrared spectroscopy alone cannot. The enhanced sensitivity arises from frequency and amplitude correlations between amide II' and amide I' spectra that reflect the symmetry of secondary structures. 2D IR surfaces are used to parametrize an excitonic model for the amide I'-II' manifold suitable to predict protein amide I'-II' spectra. This model reveals that the dominant vibrational interaction contributing to this sensitivity is a combination of negative amide II'-II' through-bond coupling and amide I'-II' coupling within the peptide unit. The empirically determined amide II'-II' couplings do not significantly vary with secondary structure: -8.5 cm(-1) for the beta sheet, -8.7 cm(-1) for the alpha helix, and -5 cm(-1) for the coil.

  17. Fast inversion of solar Ca II spectra

    CERN Document Server

    Beck, C; Rezaei, R; Louis, R E

    2014-01-01

    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 tau ~ -3 and increases to values of 2.5 and 4 at log tau = -6 in the quiet Sun and the umbra, respectively.

  18. Variations in the IR spectra of yellow ochre due to mixing with binding medium and drying

    Science.gov (United States)

    Balakhnina, I. A.; Brandt, N. N.; Kimberg, Ya. S.; Rebrikova, N. L.; Chikishev, A. Yu.

    2011-05-01

    ATR-FTIR spectroscopy is used to analyze the interaction of yellow ochre with a binding medium (linseed oil) and other pigments (orpiment and azurite). Spectra of four different samples of ochre are compared. Variations in the IR spectra of ochre resulting from drying it on various substrates are detected. Changes in spectra of the linseed oil upon its drying are analyzed.

  19. Semi-quantitative analysis of FT-IR spectra of humic fractions of nine US soils

    Science.gov (United States)

    Fourier Transform Infrared Spectroscopy (FT-IR) is a simple and fast tool for characterizing soil organic matter. However, most FT-IR spectra are only analyzed qualitatively. In this work, we prepared mobile humic acid (MHA) and recalcitrant calcium humate (CaHA) from nine soils collected from six ...

  20. E-2-benzylidenebenzocyclanones. II. IR and mass spectrometric investigations

    Science.gov (United States)

    Tarczay, Gy; Vékey, K.; Ludányi, K.; Perjési, P.; Sohár, P.

    2000-03-01

    A series of E-2-benzylideneindanones (a) -tetralones (b) and -benzosuberones (c) with OCH 3 ( 2- 4), NO 2 ( 5- 7) and F ( 8- 10) substituents in ortho, meta or para position was studied by IR and mass spectrometry. The most important IR bands were assigned and stated correlations between some frequencies and the stereostructure or conjugation feature of the molecules investigated. IR spectra were also analyzed in order to find frequencies characteristic of the size of the alkanone ring. The mass spectrometric investigation aimed at determining fragmentation pathways and finding correlations between them and the ring size of the alkanone ring or the position of the substituents.

  1. Experimental Effects on IR Reflectance Spectra: Particle Size and Morphology

    Energy Technology Data Exchange (ETDEWEB)

    Beiswenger, Toya N.; Myers, Tanya L.; Brauer, Carolyn S.; Su, Yin-Fong; Blake, Thomas A.; Ertel, Alyssa B.; Tonkyn, Russell G.; Szecsody, James E.; Johnson, Timothy J.; Smith, Milton; Lanker, Cory

    2016-05-23

    For geologic and extraterrestrial samples it is known that both particle size and morphology can have strong effects on the species’ infrared reflectance spectra. Due to such effects, the reflectance spectra cannot be predicted from the absorption coefficients alone. This is because reflectance is both a surface as well as a bulk phenomenon, incorporating both dispersion as well as absorption effects. The same spectral features can even be observed as either a maximum or minimum. The complex effects depend on particle size and preparation, as well as the relative amplitudes of the optical constants n and k, i.e. the real and imaginary components of the complex refractive index. While somewhat oversimplified, upward-going amplitude in the reflectance spectrum usually result from surface scattering, i.e. rays that have been reflected from the surface without penetration, whereas downward-going peaks are due to either absorption or volume scattering, i.e. rays that have penetrated or refracted into the sample interior and are not reflected. While the effects are well known, we report seminal measurements of reflectance along with quantified particle size of the samples, the sizing obtained from optical microscopy measurements. The size measurements are correlated with the reflectance spectra in the 1.3 – 16 micron range for various bulk materials that have a combination of strong and weak absorption bands in order to understand the effects on the spectral features as a function of the mean grain size of the sample. We report results for both sodium sulfate Na2SO4 as well as ammonium sulfate (NH4)2SO4; the optical constants have been measured for (NH4)2SO4. To go a step further from the field to the laboratory we explore our understanding of particle size effects on reflectance spectra in the field using standoff detection. This has helped identify weaknesses and strengths in detection using standoff distances of up 160 meters away from the Target. The studies have

  2. Ir Spectroscopy and Nickel (II) Hexammines

    Science.gov (United States)

    Reedijk, J.; And Others

    1975-01-01

    Describes an experiment, for the general chemistry laboratory, intended to introduce the student to infrared spectroscopy. After being introduced to the theory of molecular vibrations on an elementary level, each student receives a list of 5-7 nickel (II) ammines to be prepared, analyzed and characterized by infrared spectoscopy. (MLH)

  3. Structure, IR and Raman spectra of phosphotrihydrazide studied by DFT.

    Science.gov (United States)

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

    2016-09-05

    The FTIR and FT Raman measurements of the phosphotrihydrazide (S)P[N(Me)-NH2]3 have been performed. This compound is a zero generation dendrimer G0 with terminal amine groups. Structural optimization and normal mode analysis were obtained for G0 by the density functional theory (DFT). Optimized geometric bond length and angles obtained by DFT show good agreement with experiment. The amine terminal groups are characterized by the well-defined bands at 3321, 3238, 1614cm(-1) in the experimental IR spectrum and by bands at 3327, 3241cm(-1) in the Raman spectrum of G0. The experimental frequencies of asymmetric and symmetric NH2 stretching vibrations of amine group are lower than theoretical values due to intramolecular NH⋯S hydrogen bond. This hydrogen bond is also responsible for higher experimental infrared intensity of these bands as compared with theoretical values. Relying on DFT calculations a complete vibrational assignment is proposed for the studied dendrimer.

  4. Quantitative Vapor-phase IR Intensities and DFT Computations to Predict Absolute IR Spectra based on Molecular Structure: I. Alkanes

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Stephen D.; Johnson, Timothy J.; Sharpe, Steven W.; Yavelak, Veronica; Oats, R. P.; Brauer, Carolyn S.

    2013-11-13

    Recently recorded quantitative IR spectra of a variety of gas-phase alkanes are shown to have integrated intensities in both the C-H stretching and C-H bending regions that depend linearly on the molecular size, i.e. the number of C-H bonds. This result is well predicted from CH4 to C15H32 by DFT computations of IR spectra at the B3LYP/6-31+G(d,p) level of DFT theory. A simple model predicting the absolute IR band intensities of alkanes based only on structural formula is proposed: For the C-H stretching band near 2930 cm-1 this is given by (in km/mol): CH¬_str = (34±3)*CH – (41±60) where CH is number of C-H bonds in the alkane. The linearity is explained in terms of coordinated motion of methylene groups rather than the summed intensities of autonomous -CH2- units. The effect of alkyl chain length on the intensity of a C-H bending mode is explored and interpreted in terms of conformer distribution. The relative intensity contribution of a methyl mode compared to the total C-H stretch intensity is shown to be linear in the number of terminal methyl groups in the alkane, and can be used to predict quantitative spectra a priori based on structure alone.

  5. Quantitative vapor-phase IR intensities and DFT computations to predict absolute IR spectra based on molecular structure: I. Alkanes

    Science.gov (United States)

    Williams, Stephen D.; Johnson, Timothy J.; Sharpe, Steven W.; Yavelak, Veronica; Oates, R. P.; Brauer, Carolyn S.

    2013-11-01

    Recently recorded quantitative IR spectra of a variety of gas-phase alkanes are shown to have integrated intensities in both the C3H stretching and C3H bending regions that depend linearly on the molecular size, i.e. the number of C3H bonds. This result is well predicted from CH4 to C15H32 by density functional theory (DFT) computations of IR spectra using Becke's three parameter functional (B3LYP/6-31+G(d,p)). Using the experimental data, a simple model predicting the absolute IR band intensities of alkanes based only on structural formula is proposed: For the C3H stretching band envelope centered near 2930 cm-1 this is given by (km/mol) CH_str=(34±1)×CH-(41±23) where CH is number of C3H bonds in the alkane. The linearity is explained in terms of coordinated motion of methylene groups rather than the summed intensities of autonomous -CH2-units. The effect of alkyl chain length on the intensity of a C3H bending mode is explored and interpreted in terms of conformer distribution. The relative intensity contribution of a methyl mode compared to the total C3H stretch intensity is shown to be linear in the number of methyl groups in the alkane, and can be used to predict quantitative spectra a priori based on structure alone.

  6. Fine definition of ir spectra from high temperature interactions of U + O/sub 2/. Part II. Final report, 1 July 1974--30 June 1975. [Of UO and UO/sub 2/ with NO and NO/sub 2/

    Energy Technology Data Exchange (ETDEWEB)

    Green, D.W.; Gabelnick, S.D.; Reedy, G.T.

    1975-08-01

    The reactions of UO and UO/sub 2/ with NO and NO/sub 2/ were studied by ir spectroscopy using the matrix-isolation technique. Codeposition of vaporized UO and UO/sub 2/ with NO/sub 2/ and with NO gases in an argon matrix at 14/sup 0/K resulted in the production of the UO/sub 2//sup +/ molecular ion with either a NO/sub 2//sup -/ or NO/sup -/ anion. Ir absorption frequencies were measured and interpreted as the stretching modes of a linear UO/sub 2//sup +/ ion and a bent (bond angle = 109/sup 0/) NO/sub 2//sup -/ ion. Three different reactions were observed to yield a UO/sub 2//sup +/ cation product: (1) UO/sub 2/ + NO/sub 2/; (2) UO/sub 2/ + NO; and (3) UO + NO/sub 2/.

  7. Simulation of UIB spectra with IR emission from CHONS molecules

    CERN Document Server

    Papoular, Renaud

    2012-01-01

    The present work purports to identify candidate carriers of the UIBs. This requires a procedure for the computation of the emission spectrum of any given candidate. The procedure used here consists in exciting the carrier into a state of internal vibration, waiting until the system has reached dynamic equilibrium and, then, monitoring the time variations of the overall electric dipole moment associated with this vibration. The emission spectrum is shown to be simply related to the FT of these variations. This procedure was applied to more than 100 different chemical structures, inspired by the exhaustive experimental and theoretical analyses of Kerogens, the terrestrial sedimentary matter, which is known to be mainly composed of C, H, O, N and S atoms. From this data base, 21 structures were extracted, which fall in 4 classes, each of which contributes preferentially to one of the main UIBs. Summing their adequately weighted spectra delivers an emission spectrum which indeed exhibits the main UIB features (al...

  8. Determination of Optical Constants of Polystyrene Films from IR Reflection-Absorption Spectra

    Directory of Open Access Journals (Sweden)

    Simion Jitian

    2010-09-01

    Full Text Available Determination of The transmittance values measured in IR reflectionabsorption (RA spectra were used to determine the optical constants of dielectric films laid on solid substrates. In order to obtain the optical constants of polystyrene films laid on steel we used dispersion analysis. In this case, the optical constants are obtained from IR spectrum recorded at a single incidence angle. The use of dispersion analysis offers the advantage of processing a large volume of data.

  9. A study of the IR spectra of copigments formed by malvin chloride with flavones

    OpenAIRE

    2000-01-01

    Research into the essence of the process of copigmentation of anthocyan molecules was continued by applying IR spectroscopy, in an attempt to elucidate the formation mechanism of copigment molecules between malvin chloride and several variously substituted flavones. Analysis of the IR spectra of the formed copigments revealed that the process of copigmentation is achieved via the formation of hydrogen bonds. The strength of the formed hydrogen bonds was correlated with the equilibrium constan...

  10. Spitzer IRS Spectra of Luminous 8 micron Sources in the Large Magellanic Cloud

    CERN Document Server

    Buchanan, C L; Forrest, W J; Hrivnak, B J; Sahai, R; Egan, M; Frank, A; Barnbaum, C; Buchanan, Catherine L.; Kastner, Joel H.; Forrest, William J.; Hrivnak, Bruce J.; Sahai, Raghvendra; Egan, Michael; Frank, Adam; Barnbaum, Cecilia

    2006-01-01

    We have produced an atlas of Spitzer Infrared Spectrograph (IRS) spectra of mass-losing, evolved stars in the Large Magellanic Cloud. These stars were selected to have high mass-loss rates and so contribute significantly to the return of processed materials to the ISM. Our high-quality spectra enable the determination of the chemistry of the circumstellar envelope from the mid-IR spectral features and continuum. We have classified the spectral types of the stars and show that the spectral types separate clearly in infrared color-color diagrams constructed from 2MASS data and synthetic IRAC/MIPS fluxes derived from our IRS spectra. We present diagnostics to identify and classify evolved stars in nearby galaxies with high confidence levels using Spitzer and 2MASS photometry. Comparison of the spectral classes determined using IRS data with the IR types assigned based on NIR colors also revealed a significant number of misclassifications and enabled us to refine the NIR color criteria resulting in more accurate ...

  11. The optical spectra of the brightest mid-IR-selected galaxies

    NARCIS (Netherlands)

    Caputi, K. I.

    2007-01-01

    We present here sore of the first results we have obtained oil the study of the optical spectra, of Spitzer/MIPS 24 mu m selected galaxies in the COSMOS field. This is part of a, series of studies we are conducting to analyse the optical spectral properties of mid-infrared (mid-IR) galaxies with dif

  12. IR SPECTRA BY DFT FOR GLUCOSE AND ITS EPIMERS: A COMPARISON BETWEEN VACUUM AND SOLVATED SPECTRA

    Science.gov (United States)

    Infrared spectra were calculated for the low energy geometry optimized structures of glucose and all of its epimers, at B3LYP/6-311++G** level of theory. Calculations were performed both in vacuo and using the COSMO solvation method. Frequencies, zero point energies, enthalpies, entropies, and rel...

  13. Vibrational circular dichroism and IR absorption spectra of amino acids: a density functional study.

    Science.gov (United States)

    Ji, Zhi; Santamaria, Rubén; Garzón, Ignacio L

    2010-03-18

    With density functional theory, vibrational circular dichroism (VCD) and infrared absorption (IR) spectra are obtained at the B3LYP/CC-pVTZ level of theory for 20 alpha-amino acids. The contribution of different vibration modes to the IR and VCD spectra is analyzed. Overall agreement between calculated results for amino acids in gas phase with the available experimental VCD data for matrix-assisted amino acid films is found. The analysis of the calculated IR and VCD spectra indicates that the functional groups in the backbones and side chains of amino acids contribute differently to the spectra line shape. It is obtained that molecular torsions are the characteristic vibrations of the amino acids at the low-frequency regime, whereas the bending of bond angles, the out-of-plane wagging of individual atoms, and some stretching modes dominate the intermediate frequency range. Specific modes like NH(2) scissoring, CO bond stretching, and the (symmetric and asymmetric) stretching of the hydrogen atoms in the NH(2) and OH groups characterize the high-frequency regime. A general trend emerging from these calculations indicates that the rho(OH) rocking and nu(C=O) stretching modes have the highest intensity in the VCD spectra of most amino acids.

  14. Molecular structure, IR spectra, and chemical reactivity of cisplatin and transplatin: DFT studies, basis set effect and solvent effect.

    Science.gov (United States)

    Wang, Yang; Liu, Qingzhu; Qiu, Ling; Wang, Tengfei; Yuan, Haoliang; Lin, Jianguo; Luo, Shineng

    2015-01-01

    Three different density functional theory (DFT) methods were employed to study the molecular structures of cis-diamminedichloroplatinum(II) (CDDP) and trans-diamminedichloroplatinum(II) (TDDP). The basis set effect on the structure was also investigated. By comparing the optimized structures with the experimental data, a relatively more accurate method was chosen for further study of the IR spectra and other properties as well as the solvent effect. Nineteen characteristic vibrational bands of the title compounds were assigned and compared with available experimental data. The number of characteristic peaks for the asymmetric stretching and deformation vibrations of N-H can serve as a judgment for the isomer between CDDP and TDDP. Significant solvent effect was observed on the molecular structures and IR spectra. The reduced density gradient analysis was performed to study the intramolecular interactions of CDDP and TDDP, and the nature of changes in the structures caused by the solvent was illustrated. Several descriptors determined from the energies of frontier molecular orbitals (HOMO and LUMO) were applied to describe the chemical reactivity of the title compounds. The molecular electrostatic potential (MESP) surfaces showed that the amino groups were the most favorable sites that nucleophilic reagents tend to attack, and CDDP was easier to be attacked by nucleophilic reagents than TDDP.

  15. Theoretical and experimental IR, Raman and NMR spectra in studying the electronic structure of 2-nitrobenzoates

    Science.gov (United States)

    Świsłocka, R.; Samsonowicz, M.; Regulska, E.; Lewandowski, W.

    2007-05-01

    The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-nitrobenzoic acid (2-NBA) was studied. Optimized geometrical structures of studied compounds were calculated by HF, B3PW91, B3LYP methods using 6-311++G ∗∗ basis set. The theoretical IR and NMR spectra were obtained. The vibrational (FT-IR, FT-Raman) and NMR ( 1H and 13C) spectra for 2-nitrobenzoic acid salts of alkali metals were also recorded. The assignment of vibrational spectra was done. Characteristic shifts of band wavenumbers and changes in band intensities along the metal series were observed. Good correlation between the wavenumbers of the vibrational bands in the IR and Raman spectra for 2-nitrobenzoates (2-NB) and ionic potential, electronegativity, atomic mass and affinity of metals were found. The chemical shifts of protons and carbons ( 1H, 13C NMR) in the series of studied alkali metal 2-nitrobenzoates were observed too. The calculated parameters were compared to experimental characteristic of studied compounds.

  16. A study of the IR spectra of copigments formed by malvin chloride with flavones

    Directory of Open Access Journals (Sweden)

    JELISAVETA M. BARANAC

    2000-04-01

    Full Text Available Research into the essence of the process of copigmentation of anthocyan molecules was continued by applying IR spectroscopy, in an attempt to elucidate the formation mechanism of copigment molecules between malvin chloride and several variously substituted flavones. Analysis of the IR spectra of the formed copigments revealed that the process of copigmentation is achieved via the formation of hydrogen bonds. The strength of the formed hydrogen bonds was correlated with the equilibrium constants of the processes of copigmentation of these molecules. The found correlation was in accordance with the supposed mechanism of the copigmentation reaction.

  17. Mid-Infrared Atomic Fine-Structure Emission Line Spectra of Luminous Infrared Galaxies: Spitzer/IRS Spectra of the GOALS Sample

    CERN Document Server

    Inami, H; Charmandaris, V; Groves, B; Kewley, L; Petric, A; Stierwalt, S; Díaz-Santos, T; Surace, J; Rich, J; Haan, S; Howell, J; Evans, A; Mazzarella, J; Marshall, J; Appleton, P; Lord, S; Spoon, H; Frayer, D; Matsuhara, H; Veilleux, S

    2013-01-01

    We present the data and our analysis of MIR fine-structure emission lines detected in Spitzer/IRS high-res spectra of 202 local LIRGs observed as part of the GOALS project. We detect emission lines of [SIV], [NeII], [NeV], [NeIII], [SIII]18.7, [OIV], [FeII], [SIII]33.5, and [SiII]. Over 75% of our galaxies are classified as starburst (SB) sources in the MIR. We compare ratios of the emission line fluxes to stellar photo- and shock-ionization models to constrain the gas properties in the SB nuclei. Comparing the [SIV]/[NeII] and [NeIII]/[NeII] ratios to the Starburst99-Mappings III models with an instantaneous burst history, the line ratios suggest that the SB in our LIRGs have ages of 1-4.5Myr, metallicities of 1-2Z_sun, and ionization parameters of 2-8e7cm/s. Based on the [SIII]/[SIII] ratios, the electron density in LIRG nuclei has a median electron density of ~300cm-3 for sources above the low density limit. We also find that strong shocks are likely present in 10 SB sources. A significant fraction of the ...

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

    Science.gov (United States)

    Hudson, Reggie L

    2017-12-05

    Mid- and far-infrared spectra of condensed ethanol (CH3CH2OH) at 10-160K are presented, with a special focus on amorphous ethanol, the form of greatest astrochemical interest, and with special attention given to changes at 155-160K. Infrared spectra of amorphous and crystalline forms are shown. The refractive index at 670nm of amorphous ethanol at 16K 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. Published by Elsevier B.V.

  19. Re II and Other Exotic Spectra in HD 65949

    CERN Document Server

    Cowley, C R; Wahlgren, G M

    2008-01-01

    Powerful astronomical spectra reveal an urgent need for additional work on atomic lines, levels, and oscillator strengths. The star HD 65949 provides some excellent examples of species rarely identified in stellar spectra. For example, the Re II spectrum is well developed, with 17 lines between 3731 and 4904 [A], attributed wholly or partially to Re II. Classifications and oscillator strengths are lacking for a number of these lines. The spectrum of Os II is well identified. Of 14 lines attributed wholly or partially to Os II, only one has an entry in the VALD database. We find strong evidence that Te II is present. There are NO Te II lines in the VALD database. Ru II is clearly present, but oscillator strengths for lines in the visual are lacking. There is excellent to marginal evidence for a number of less commonly identified species, including Kr II, Nb II, Sb II, Xe II, Pr III, Ho III, Au II, and Pt II (probably Pt-198), to be present in the spectrum of HD 65949. The line Hg II at 3984 [A] is of outstandi...

  20. Spitzer IRS Spectra and Envelope Models of Class I Protostars in Taurus

    CERN Document Server

    Furlan, E; Calvet, N; Hartmann, L; D'Alessio, P; Forrest, W J; Watson, D M; Uchida, K I; Sargent, B; Green, J D; Herter, T L

    2007-01-01

    We present Spitzer Infrared Spectrograph spectra of 28 Class I protostars in the Taurus star-forming region. The 5 to 36 micron spectra reveal excess emission from the inner regions of the envelope and accretion disk surrounding these predecessors of low-mass stars, as well as absorption features due to silicates and ices. Together with shorter- and longer-wavelength data from the literature, we construct spectral energy distributions and fit envelope models to 22 protostars of our sample, most of which are well-constrained due to the availability of the IRS spectra. We infer that the envelopes of the Class I objects in our sample cover a wide range in parameter space, particularly in density and centrifugal radius, implying different initial conditions for the collapse of protostellar cores.

  1. Study on UV, IR and NMR Spectra of Double Hydrogen-bonded Complexes

    Institute of Scientific and Technical Information of China (English)

    ZHU Liang-Liang; TENG Qi-Wen; WU Shi

    2006-01-01

    AM1, PM3 and DFT methods were used to study on the hydrogen-bonded dimer of melamine and [1,3] dioxane-2,4,6-trione. The electronic spectra, IR and NMR spectra of some complexes were calculated with INDO/SCI, AM1 and B3LYP/6-31G(d) methods, respectively. It is demonstrated that the negative stability energy is responsible for the formation of the complexes. Stabilization energies of these complexes were altered among the variations of electric property and steric effects of the monomers. HOMO-LUMO energy gaps were shrunk and the blue-shift of absorptions in the electronic spectra occurred. The vibrations of N-H bonds and chemical shifts of the protons changed with the formation of hydrogen bonds.

  2. Principal Component Analysis and Radiative Transfer modelling of Spitzer IRS Spectra of Ultra Luminous Infrared Galaxies

    CERN Document Server

    Hurley, Peter D; Farrah, Duncan; Wang, Lingyu; Efstathiou, Andreas

    2012-01-01

    The mid-infrared spectra of ultraluminous infrared galaxies (ULIRGs) contain a variety of spectral features that can be used as diagnostics to characterise 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 utilise 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. We further investigate the principal components (PCs) of ULIRGs derived in Wang et al.(2011). We quantitatively show that five PCs is optimal for describing the IRS spectra. These five components (PC1-PC5) and the mean spectrum provide a template basis set that reproduces spectra of all z<0.35 ULIRGs within the noise. For comparison, the spectra are also modelled with a combination of radiative transfer models of both starbursts and the dusty torus surrounding active gala...

  3. Theoretical Near-IR Spectra for Surface Abundance Studies of Massive Stars

    Science.gov (United States)

    Sonneborn, George; Bouret, J.

    2011-01-01

    We present initial results of a study of abundance and mass loss properties of O-type stars based on theoretical near-IR spectra computed with state-of-the-art stellar atmosphere models. The James Webb Space Telescope (JWST) will be a powerful tool to obtain high signal-to-noise ratio near-IR (1-5 micron) spectra of massive stars in different environments of local galaxies. Our goal is to analyze model near-IR spectra corresponding to those expected from NIRspec on JWST in order to map the wind properties and surface composition across the parameter range of 0 stars and to determine projected rotational velocities. As a massive star evolves, internal coupling, related mixing, and mass loss impact its intrinsic rotation rate. These three parameters form an intricate loop, where enhanced rotation leads to more mixing which in turn changes the mass loss rate, the latter thus affecting the rotation rate. Since the effects of rotation are expected to be much more pronounced at low metallicity, we pay special attention to models for massive stars in the the Small Magellanic Cloud. This galaxy provides a unique opportunity to probe stellar evolution, and the feedback of massive stars on galactic evol.ution in conditions similar to the epoch of maximal star formation. Plain-Language Abstract: We present initial results of a study of abundance and mass loss properties of massive stars based on theoretical near-infrared (1-5 micron) spectra computed with state-of-the-art stellar atmosphere models. This study is to prepare for observations by the James Webb Space Telescope.

  4. SIZE AND TEMPERATURE DEPENDENCE IN THE FAR-IR SPECTRA OF WATER ICE PARTICLES

    Energy Technology Data Exchange (ETDEWEB)

    Medcraft, Chris; McNaughton, Don; Thompson, Chris D. [School of Chemistry, Monash University, Wellington Road, Clayton, Victoria 3800 (Australia); Appadoo, Dominique [Australian Synchrotron, Blackburn Road, Clayton, Victoria 3168 (Australia); Bauerecker, Sigurd [Institut fuer Physikalische und Theoretische Chemie, Technische Universitaet Braunschweig, Hans-Sommer-Strasse 10, D-38106 Braunschweig (Germany); Robertson, Evan G., E-mail: E.Robertson@latrobe.edu.au [Department of Chemistry and La Trobe Institute of Molecular Sciences, La Trobe University, Bundoora, Victoria 3086 (Australia)

    2012-10-10

    Spectra of water-ice aerosol particles have been measured in the far-IR region using synchrotron radiation. The particles in the nanoscale size regime of 1-100 nm were formed by rapid collisional cooling at temperatures ranging from 4 to 190 K. The spectra show the characteristic bands centered near 44 {mu}m (230 cm{sup -1}) and 62 {mu}m (160 cm{sup -1}) associated with the intermolecular lattice modes of crystalline ice at all temperatures, in contrast to previous studies of thin films formed by vapor deposition where amorphous ice is generated below 140 K. The bands shift to higher wavenumber values as the temperature is reduced, consistent with the trend seen in earlier studies, but in our experiments the actual peak positions in the aerosol particle spectra are consistently higher by ca. 4 cm{sup -1}. This finding has implications for the potential use of these spectral features as a temperature probe. The particle sizes are small enough for their spectra to be free of scattering effects, and therefore provide a means to assess imaginary refractive index values obtained through Kramers-Kronig analyses of thin film spectra.

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

    Science.gov (United States)

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

    2017-04-01

    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).

  6. Fourier Transform Infrared Spectroscopy: Part II. Advantages of FT-IR.

    Science.gov (United States)

    Perkins, W. D.

    1987-01-01

    This is Part II in a series on Fourier transform infrared spectroscopy (FT-IR). Described are various advantages of FT-IR spectroscopy including energy advantages, wavenumber accuracy, constant resolution, polarization effects, and stepping at grating changes. (RH)

  7. IR absorption and surface-enhanced Raman spectra of the isoquinoline alkaloid berberine

    Science.gov (United States)

    Strekal', N. D.; Motevich, I. G.; Nowicky, J. W.; Maskevich, S. A.

    2007-01-01

    We present the IR absorption and surface-enhanced Raman scattering (SERS) spectra of the isoquinoline alkaloid berberine adsorbed on a silver hydrosol and on the surface of a silver electrode for different potentials. Based on quantum chemical calculations, for the first time we have assigned the vibrations in the berberine molecule according to vibrational mode. The effect of the potential of the silver electrode on the geometry of sorption of the molecule on the surface is considered, assuming a short-range mechanism for enhancement of Raman scattering.

  8. Study on Heat Hardening Mechanism of Starch Composite Binder for Sand Mold (Core) by IR Spectra

    Institute of Scientific and Technical Information of China (English)

    Xia ZHOU; Jinzong YANG; Qin GAO; Guohui QU

    2001-01-01

    The heat hardening mechanism of starch composite binder for sand mold (core) was studied by way of IR spectra. It is thought that the bonding strength of molding sand is mainly depended on the strength of the adhesive membrane itself. During heating the binder at certain temperature between 160~200℃ for one hour, a special composite structure is formed because of the interactions between different components, thus, it has higher low-temperature drying strength,better humidity resistance and higher high-temperature strength.

  9. c2d Spitzer IRS spectra of embedded low-mass young stars: gas-phase emission lines

    Science.gov (United States)

    Lahuis, F.; van Dishoeck, E. F.; Jørgensen, J. K.; Blake, G. A.; Evans, N. J.

    2010-09-01

    Context. A survey of mid-infrared gas-phase emission lines of H2, H2O and various atoms toward a sample of 43 embedded low-mass young stars in nearby star-forming regions is presented. The sources are selected from the Spitzer “Cores to Disks” (c2d) legacy program. Aims: The environment of embedded protostars is complex both in its physical structure (envelopes, outflows, jets, protostellar disks) and the physical processes (accretion, irradiation by UV and/or X-rays, excitation through slow and fast shocks) which take place. The mid-IR spectral range hosts a suite of diagnostic lines which can distinguish them. A key point is to spatially resolve the emission in the Spitzer-IRS spectra to separate extended PDR and shock emission from compact source emission associated with the circumstellar disk and jets. Methods: An optimal extraction method is used to separate both spatially unresolved (compact, up to a few hundred AU) and spatially resolved (extended, thousand AU or more) emission from the IRS spectra. The results are compared with the c2d disk sample and literature PDR and shock models to address the physical nature of the sources. Results: Both compact and extended emission features are observed. Warm (T_ex few hundred K) H2, observed through the pure rotational H2 S(0), S(1) and S(2) lines, and [S i] 25 μm emission is observed primarily in the extended component. [S i] is observed uniquely toward truly embedded sources and not toward disks. On the other hand hot (T_ex ⪆ 700 K) H2, observed primarily through the S(4) line, and [Ne ii] emission is seen mostly in the spatially unresolved component. [Fe ii] and [Si ii] lines are observed in both spatial components. Hot H2O emission is found in the spatially unresolved component of some sources. Conclusions: The observed emission on ≥1000 AU scales is characteristic of PDR emission and likely originates in the outflow cavities in the remnant envelope created by the stellar wind and jets from the embedded

  10. [Variations of IR-spectra of three coating materials before and after spraying on urea fertilizer].

    Science.gov (United States)

    Liu, Xing-bin; Chen, Li-jun; Wu, Zhi-jie; Zhang, Guang-na

    2009-09-01

    Coated fertilizer is a hot spot in the domain of fertilizer research. Related researches mainly focused on the action mechanisms of coating materials in controlling the nutrient release from coated fertilizers, but less information is available on the structural variation of the coating materials before and after spraying on fertilizers, which is the key to whether we can directly use coating materials to extrapolate its mechanisms in controlling coated fertilizers' nutrient release. With polylactic acid (PLA), poly (butynelenes succinate) (PBS), and polycarbonate (PC) as test materials, the variations of their IR spectra before and after spraying on urea fertilizer were determined, which was aimed to supply theoretical basis for further studying the action mechanisms of coating materials in controlling coated fertilizers nutrient release. The results showed that PLA and PC had less variation in their IR spectra before and after spraying on urea fertilizer, while PBS acted in reverse, suggesting that the former two coating materials could be directly used for studying the patterns of nutrient release from coated fertilizers.

  11. C-H Hot Bands in the Near-IR Emission Spectra of Leonids

    Science.gov (United States)

    Freund, F. T.; Scoville, J.; Holm, R.; Seelemann, R.; Freund, M. M.

    2002-01-01

    The reported infrared (IR) emission spectra from 1999 Leonid fireballs show a 3.4 micron C-H emission band and unidentified bands at longer wavelengths. Upon atmospheric entry, the Leonid meteorites were flash-heated to temperatures around 2400K, which would destroy any organics on the surface of the meteorite grains. We propose that the nu(sub )CH emission band in the Leonid emission spectra arises from matrix-embedded C(sub n)-H-O entities that are protected from instant pyrolysis. Our model is based on IR absorption nu(sub )CH bands, which we observed in laboratory-grown MgO and natural olivine single crystals, where they arise from C(sub n)-H-O units imbedded in the mineral matrix, indicative of aliphatic -CH2- and -CH3 organics. Instead of being pyrolyzed, the C(sub n)-H-O entities in the Leonid trails become vibrationally excited to higher levels n = 1, 2, 3 etc. During de-excitation they emit at 3.4 microns, due to the (0 => 1) transition, and at longer wavelengths, due to hot bands. As a first step toward verifying this hypothesis we measured the C-H vibrational manifold of hexane (C6H14). The calculated positions of the (2 => l ) , (3 => 2), and possibly (4 => 3) hot bands agree with the Leonid emission bands at 3.5, 3.8 and 4.l microns.

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

    OpenAIRE

    METODIJA NAJDOSKI; VLADIMIR IVANOVSKI; VLADIMIR M. PETRUSEVSKI

    2000-01-01

    Fourier-transform infrared (FT-IR) reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO4)2.12H2O (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...

  13. Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores.

    Science.gov (United States)

    Burris, Paul C; Laage, Damien; Thompson, Ward H

    2016-05-21

    Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D2O is considered. An empirical mapping approach is used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. The simulated spectra indicates that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.

  14. Metal vapor synthesis of air-sensitive transition metal fullerides: Evidence of IR spectra

    Science.gov (United States)

    Zhao, Wei; Li, Yuxin; Chen, Liquan; Liu, Zhijun; Huang, Yuzheng; Zhao, Zhongxian

    1994-10-01

    By metal vapor synthesis, we found the first evidence that Sn, In and Au could react with C 60 forming a kind of bulk metal fullerides. IR transmission spectra revealed that the M xC 60 films (M = In, Sn and Au) showed new air-sensitive bands at about 1451, 1389 and 486 cm -1 besides the lines of pristine C 60. As the black M xC 60 films exposed to the air, they turned into the color of C 6o film and these air- sensitive bands vanished meanwhile two new bands appeared at ˜3590 cm -1 and ˜552 cm -1. The absorbance near 550 cm -1 increased slightly. The conversion of 1451 cm -1 line into 1428 cm -1 line, the Raman spectra and the UV-visible absorption spectra indicated that the cage of C 60 does not disrupt in M xC 60 films. With reference to the reported results of the EPR and photoelectron spectroscopy, these fullerides were tentatively assigned to the complexes of M xC 60. We found that the metal vapor synthesis is a powerful method to prepare various metal fullerides in which the metal may be of large cohesive energy and high boiling point.

  15. Transmission Spectra Of Extrasolar Giant Planets In The Mid-ir

    Science.gov (United States)

    Tinetti, Giovanna; Liang, M.; Vidal-Madjar, A.; Ehrenreich, D.; Lecavelier des Etangs, A.; Yung, Y. L.

    2006-09-01

    We present here simulations of transmission spectra in the mid-IR of two extrasolar giant planets, HD209458b and HD189733b, during their transit in front of their parent star (Tinetti et al., 2006). If H2O and CO are abundant as estimated by our photochemical model (Liang et al., 2004), we expect they can be detected with the IRAC and MIPS cameras on board the Spitzer Space Telescope, and with future space-based observatories, such as James Webb Space Telescope. If water vapor were far less abundant, due to a C/O ratio different from solar, other species might be observable: among them CH4, CO2 and C2H2 are the best candidates. According to our simulations, transmission spectra of EGPs in the MIR are very sensitive to molecular abundances and less to temperature. Temperature influences the spectra above all by way of its effects on the atmospheric scale height and absorption coefficients. These considerations make transmission spectroscopy, linked with primary eclipse, an approach worth considering and complementary to emission spectroscopy, linked with secondary eclipse.

  16. IR, Raman and SERS spectra of 2-(methoxycarbonylmethylsulfanyl)-3,5-dinitrobenzene carboxylic acid

    Energy Technology Data Exchange (ETDEWEB)

    Raj, Asha [Government Polytechnic Coll., Attingal, Kerala (India). Dept. of Physics; Raju, K. [University College, Trivandrum, Kerala (India). Dept. of Physics; Varghese, Hema Tresa [Fatima Mata National Coll., Kollam, Kerala (India). Dept. of Physics; Granadeiro, Carlos M.; Nogueira, Helena I. S. [University of Aveiro (Portugal). Centro de Investigacao em Materiais Ceramicos e Compositos (CICECO). Dept. of Chemistry; Panicker, C. Yohannan [TKM College of Arts and Science, Kollam, Kerala (India). Dept. of Physics]. E-mail: cyphyp@rediffmail.com

    2009-07-01

    2-(Methoxycarbonylmethylsulfanyl)-3,5-dinitrobenzenecarboxylic acid was prepared by nucleophilic substitution. FT-IR and FT-Raman spectra of 2-(methoxycarbonylmethylsulfanyl)-3,5-dinitrobenzenecarboxylic acid were recorded and analyzed. Surface enhanced Raman scattering (SERS) spectrum was recorded on a silver colloid. The vibrational wavenumbers were computed by density functional theoretical (DFT) computations at the B3LYP/6-31G{sup *} level and they were found to be in good agreement with the experimental values. Significant metal-molecule interaction has been substantiated by the appearance of intense Ag-O mode in the SERS spectrum and this is indicative of the nearness of nitro and carbonyl group to the silver surface. SERS studies suggest a tilted orientation of the molecule at the metal surface. (author)

  17. IR spectra of halothane-acetone complex in liquefied noble gases (Kr and Xe)

    Science.gov (United States)

    Melikova, S. M.; Rutkowski, K. S.; Rospenk, M.

    2017-07-01

    IR absorption spectra of solutions of halothane (C2HBrClF3) and acetone ((CD3)2CO) mixtures in liquefied noble gases (krypton and xenon) have been recorded and analyzed. Bands due to weak hydrogenbonded complexes are identified. The complex-formation enthalpy is estimated in a series of temperature experiments on the change in the total intensity of the bands due to monomers and complexes. Second-order bands are found, which are assigned to the first overtone of stretching vibration CH of halothane and the Raman band related to simultaneous excitation of stretching vibration CH of halothane and stretching vibration CO of acetone. The results of ab initio calculation performed within the MP2/6-311++G(d, p) approximation are used to analyze the spectroscopic data.

  18. DFT study of IR and Raman spectra of phosphotrihydrazone dendrimer with terminal phenolic groups

    Science.gov (United States)

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

    2017-09-01

    FT Raman and infrared spectra of phosphotrihydrazone (S)P[N(CH3)Ndbnd CHsbnd C6H4sbnd OH]3 (G0) were recorded. This compound is a zero generation phosphorus dendrimer with terminal phenolic groups. Optimal geometry and vibrational frequencies were calculated for G0 using the density functional theory (DFT). The molecule studied has C3 symmetry. In the molecule G0, each sbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd P arm is flat. Optimized geometric parameters correspond to experimental data. The core of the dendrimer manifests itself as a band at 647 cm-1 in the Raman spectrum of G0 related to Pdbnd S stretching. Phenolic end functions exhibit a well-defined band at 3374 cm-1 in the experimental IR spectrum of G0. The observed frequency of the OH stretching vibrations of the phenolic groups is lower than the theoretical value due to the intermolecular Osbnd H⋯O hydrogen bond. This hydrogen bond is also responsible for the higher intensity of this band in the experimental IR spectrum compared with the theoretical value. DFT calculations suggest full assignment of normal modes. Global and local descriptors characterize the reactivity of the core and end groups.

  19. IRS Spectra of Debris Disks in the Scorpius-Centaurus OB Association

    CERN Document Server

    Jang-Condell, Hannah; Manoj, P; Watson, Dan; Lisse, Carey M; Nesvold, Erika; Kuchner, Marc

    2015-01-01

    We analyze Spitzer/IRS spectra of 110 B-, A-, F-, and G-type stars with optically thin infrared excess in the Scorpius-Centaurus (ScoCen) OB association. The age of these stars ranges from 11-17 Myr. We fit the infrared excesses observed in these sources by Spitzer/IRS and Spitzer/MIPS to simple dust models according to Mie theory. We find that nearly all 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 mass-dependent evolution of debris disks around young stars. For those objects with stellar companions, all dust distances are consistent with trunction 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.

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

    Science.gov (United States)

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

    2015-01-05

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

  1. A systematic search for the spectra with features of crystalline silicates in the Spitzer IRS Enhanced Products

    CERN Document Server

    Chen, Rui; Liu, Jiaming; Jiang, Biwei

    2016-01-01

    The crystalline silicates features are mainly reflected in infrared bands. The Spitzer Infrared Spectrograph (IRS) collected numerous spectra of various objects and provided a big database to investigate crystalline silicates in a wide range of astronomical environments. We apply the manifold ranking algorithm to perform a systematic search for the spectra with crystalline silicates features in the Spitzer IRS Enhanced Products available. In total, 868 spectra of 790 sources are found to show the features of crystalline silicate. These objects are cross-matched with the SIMBAD database as well as with the Large Sky Area Multi-Object Fibre Spectroscopic Telescope (LAMOST)/DR2. The average spectrum of young stellar objects show a variety of features dominated either by forsterite or enstatite or neither, while the average spectrum of evolved objects consistently present dominant features of forsterite in AGB, OH/IR, post-AGB and planetary nebulae. They are identified optically as early-type stars, evolved stars...

  2. Using low-frequency IR spectra for the unambiguous identification of metal ion-ligand coordination sites in purpose-built complexes.

    Science.gov (United States)

    Varga, Gábor; Csendes, Zita; Peintler, Gábor; Berkesi, Ottó; Sipos, Pál; Pálinkó, István

    2014-03-25

    One of the aims of our long-term research is the identification of metal ion-ligand coordination sites in bioinspired metal ion-C- or N-protected amino acid (histidine, tyrosine, cysteine or cystine) complexes immobilised on the surface of chloropropylated silica gel or Merrifield resin. In an attempt to reach this goal, structurally related, but much simpler complexes have been prepared and their metal ion-ligand vibrations were determined from their low-frequency IR spectra. The central ions were Mn(II), Co(II), Ni(II) or Cu(II) and the ligands (imidazole, isopropylamine, monosodium malonate) were chosen to possess only one-type of potential donor group. The low-frequency IR spectra were taken of the complexes for each ion-ligand combination and the typical metal ion-functional group vibration bands were selected and identified. The usefulness of the obtained assignments is demonstrated on exemplary immobilised metal ion-protected amino acid complexes.

  3. Size control of semimetal bismuth nanoparticles and the UV-visible and IR absorption spectra.

    Science.gov (United States)

    Wang, Y W; Hong, Byung Hee; Kim, Kwang S

    2005-04-21

    We introduced a simple chemical method to synthesize semimetal bismuth nanoparticles in N,N-dimethylformamide (DMF) by reducing Bi(3+) with sodium borohydride (NaBH(4)) in the presence of poly(vinylpyrroldone) (PVP) at room temperature. The size and dispersibility of Bi nanoparticles can be easily controlled by changing the synthetic conditions such as the molar ratio of PVP to BiCl(3) and the concentration of BiCl(3). The UV-visible absorption spectra of Bi nanoparticles of different diameters are systematically studied. The surface plasmon peaks broaden with the increasing molar ratio of PVP to BiCl(3) as the size of bismuth nanoparticles decreases. Infrared (IR) spectra of the complexes with different molar ratios of PVP/BiCl(3) show a strong interaction between the carboxyl oxygen (C=O) of PVP and Bi(3+) ion and a weak interaction between the carboxyl oxygen (C=O) of PVP and the Bi atom in nanoparticles. This indicates that PVP serves as an effective capping ligand, which prevents the nanoparticles from aggregation.

  4. Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations

    OpenAIRE

    Ferreira,Glaucio B.; Nadia M. Comerlato; Wardell, James L.; Hollauer,Eduardo

    2004-01-01

    This work reports a theoretical-experimental investigation of the infrared/Raman vibrational spectra of several metal 1,3-dithole-2-thione-4,5-dithiolate (dmit) complexes; [NEt4]2[Zn(dmit)2], [NEt4][Sb(dmit)2] and [NEt4][Bi(dmit)2]. IR/Raman spectra of all the solids and the solution IR spectrum of [NEt4]2[Zn(dmit)2] were recorded from 4000 to 100 cm-1. Two regions were clearly identified: below 380 cm-1, the modes presented significant metal-ligand contributions, and above, the modes indicat...

  5. C2D Spitzer-IRS spectra of disks around T Tauri stars. V. Spectral decomposition

    Science.gov (United States)

    Olofsson, J.; Augereau, J.-C.; van Dishoeck, E. F.; Merín, B.; Grosso, N.; Ménard, F.; Blake, G. A.; Monin, J.-L.

    2010-09-01

    Context. Dust particles evolve in size and lattice structure in protoplanetary disks, due to coagulation, fragmentation and crystallization, and are radially and vertically mixed in disks due to turbulent diffusion and wind/radiation pressure forces. Aims: This paper aims at determining the mineralogical composition and size distribution of the dust grains in planet forming regions of disks around a statistical sample of 58 T Tauri stars observed with Spitzer/IRS as part of the Cores to Disks (c2d) Legacy Program. Methods: We present a spectral decomposition model, named “B2C”, that reproduces the IRS spectra over the full spectral range (5-35 μm). The model assumes two dust populations: a warm component responsible for the 10 μm emission arising from the disk inner regions (≲1 AU) and a colder component responsible for the 20-30 μm emission, arising from more distant regions (≲10 AU). The fitting strategy relies on a random exploration of parameter space coupled with a Bayesian inference method. Results: We show evidence for a significant size distribution flattening in the atmospheres of disks compared to the typical MRN distribution, providing an explanation for the usual flat, boxy 10 μm feature profile generally observed in T Tauri star spectra. We reexamine the crystallinity paradox, observationally identified by Olofsson et al. (2009 , A&A, 507, 327), and we find a simultaneous enrichment of the crystallinity in both the warm and cold regions, while grain sizes in both components are uncorrelated. We show that flat disks tend to have larger grains than flared disk. Finally our modeling results do not show evidence for any correlations between the crystallinity and either the star spectral type, or the X-ray luminosity (for a subset of the sample). Conclusions: The size distribution flattening may suggests that grain coagulation is a slightly more effective process than fragmentation (helped by turbulent diffusion) in disk atmospheres, and that

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

    DEFF Research Database (Denmark)

    Hashikawa, Y; Kawasaki, M; Waterland, RL

    2004-01-01

    The UV and IR spectra of CxF2x+1 CHO (x = 1-4) were investigated using computational and experimental techniques. CxF2x+1CHO (x = 1-4) have broad UV absorption features centered at 300-310 nm. The maximum absorption cross-section increases significantly and shifts slightly to the red with increas...

  7. Visible and Near-IR Reflectance Spectra of Mars Analogue Materials Under Arid Conditions for Interpretation of Martian Surface Mineralogy

    Science.gov (United States)

    Morris, R. V.; Graff, T. G.; Achilles, C. N.; Agresti, D. G.; Ming, D. W.; Golden, D. C.

    2011-01-01

    Visible and near-IR (VNIR) spectra from the hyper-spectral imagers MRO-CRISM and Mars Express OMEGA in martian orbit have signatures from Fe-bearing phases (e.g., olivine, pyroxene, and jarosite), H2O/OH-bearing phases (e.g., smectites and other phyllosilicates, sulfates, and high-SiO2 phases), and carbonate [e.g., 1-5]. Mineralogical assignments of martian spectral features are made on the basis of VNIR spectra acquired in the laboratory under appropriate environmental conditions on samples whose mineralogical composition is known. We report here additional results for our ongoing project [6] to acquire VNIR spectra under arid conditions.

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

    DEFF Research Database (Denmark)

    Bak, J.

    2001-01-01

    are subtracted one by one from the contaminated spectrum, and the length of the spectral contour within specified wavenumbers is then calculated. When the length of the contour is at a minimum, a condition is reached where the pure component part of the measured spectrum is absent and only the background signal......-factor PCR models based on pure gaseous 1 and 4 cm(-1) CO Fourier transform infrared (FT-IR) spectra (50-400 ppm) measured at ambient temperatures. The program is validated with measured CO spectra containing interferents such as N2O, CO2, and added Hitran-simulated H2O, CO2, and COS spectra, representing...

  9. IR Spectra of Nano- and Macro-Crystals: the Overriding Importance of Optical Path

    Science.gov (United States)

    Hofmeister, A. M.; Rosen, L. J.; Speck, A. K.

    2000-03-01

    To clarify the effect of optical path, infrared (IR) absorption spectra were collected from nanocrystals of SiC and structurally related AlN and TiB2, and from commercial bulk samples using thin film, powder dispersion and single crystal methods. Crystals of 5-10 nm that were individually encapsulated in salt and subsequently pressed into thin films give identical features to those from thin films of the bulk sample (grain size >1 μm), which removes all possibility of a matrix effect, and negates the importance of grain size below a micron. Shifts in peak position for SiC samples are shown to relate to optical path, and are such that the β- and α- polymorphs can be distinguished. The shifts arise because peaks have finite widths and hence small frequency increments can have widely different absorption coefficient for the intense Si-C stretch. The high absorption coefficient serves as a filter for particulate dimensions perpendicular to the propagation of light.

  10. Spitzer IRS Spectra of Luminous 8 micron Sources in the Large Magellanic Cloud: Testing color-based classifications

    CERN Document Server

    Buchanan, Catherine L; Hrivnak, Bruce J; Sahai, Raghvendra

    2009-01-01

    We present archival Spitzer IRS spectra of 19 luminous 8 micron 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 2MASS/MSX (J, H, K, and 8 micron) colors in order to test the "JHK8" classification scheme (Kastner et al. 2008). 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 enve...

  11. EXAFS spectra using synchrotron radiation of Cu (II) complexes

    Science.gov (United States)

    Ninama, Samrath; Mishra, A.

    2016-10-01

    EXAFS analysis of Cu (II) complex as a ligand of 2-methyl-3-[(bis-aniline(R) phenyl]- 3H-1, 5 benzodiazepine. Extended X-ray absorption fine structure (EXAFS) spectra have been recorded at the K-edge of Cu (II) using the energy dispersive EXAFS beam line at 2.5GeV Indus - 2 synchrotron source at RRCAT, Indore, India. A theoretical EXAFS data analysis is also carried out by Fourier analysis of experimental EXAFS data of the copper (II) complexes. This analysis includes details of the Fourier transform of the data and the extraction of metal-ligand bond length. Bond lengths determined from data analysis methods are compared with the bond lengths obtained from several other known techniques, namely, Levy's, Lytle's and Lytle, Sayers and Stern's (LSS) methods. These data have also been calibrated by derivative method and bond lengths have also been obtained from Fourier transformation method and the results have been compared with the each other. The EXAFS data have been analyzed using the computer software Athena.

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

    Directory of Open Access Journals (Sweden)

    METODIJA NAJDOSKI

    2000-07-01

    Full Text Available Fourier-transform infrared (FT-IR reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO42.12H2O (alum, cubic, K2CuCl2·2H2O (Mitscherlichite, tetragonal, CaCO3 (calcite, hexagonal, KHSO4 (mercallite, orthorhombic, CaSO4·2H2O (gypsum, monoclinic and CuSO4·5H2O (chalcantite, triclinic. The acquired IR reflection spectra were further transformed into absorption spectra, employing the Kramers-Kronig transformation. Except for the cubic alums, the spectra strongly depend on the crystal face from which they were recorded; this is a consequence of anisotropy. Phonons of a given symmetry (E-species, in tetragonal/hexagonal and B-species, in monoclinic crystals may be resolved without using a polariser. The spectrum may be simplified in the case of an orthorhombic crystal, as well. The longitudinal-optical (LO and transversal-optical (TO mode frequencies were calculated in the case of optically isotropic and the simplified spectra of optically uniaxial crystals.

  13. IR spectra of water droplets in no man's land and the location of the liquid-liquid critical point.

    Science.gov (United States)

    Ni, Yicun; Skinner, J L

    2016-09-28

    No man's land is the region in the metastable phase diagram of water where it is very difficult to do experiments on liquid water because of homogeneous nucleation to the crystal. There are a number of estimates of the location in no man's land of the liquid-liquid critical point, if it exists. We suggest that published IR absorption experiments on water droplets in no man's land can provide information about the correct location. To this end, we calculate theoretical IR spectra for liquid water over a wide range of temperatures and pressures, using our E3B3 model, and use the results to argue that the temperature dependence of the experimental spectra is inconsistent with several of the estimated critical point locations, but consistent with others.

  14. IR spectra of water droplets in no man's land and the location of the liquid-liquid critical point

    Science.gov (United States)

    Ni, Yicun; Skinner, J. L.

    2016-09-01

    No man's land is the region in the metastable phase diagram of water where it is very difficult to do experiments on liquid water because of homogeneous nucleation to the crystal. There are a number of estimates of the location in no man's land of the liquid-liquid critical point, if it exists. We suggest that published IR absorption experiments on water droplets in no man's land can provide information about the correct location. To this end, we calculate theoretical IR spectra for liquid water over a wide range of temperatures and pressures, using our E3B3 model, and use the results to argue that the temperature dependence of the experimental spectra is inconsistent with several of the estimated critical point locations, but consistent with others.

  15. Born Oppenheimer Molecular Dynamics calculation of the νO-H IR spectra for acetic acid cyclic dimers

    Science.gov (United States)

    El Amine Benmalti, Mohamed; Krallafa, Abdelghani; Gaigeot, Marie-Pierre

    2015-01-01

    Both ab initio molecular dynamics simulations based on the Born-Oppenheimer approach calculations and a quantum theoretical model are used in order to study the IR spectrum of the acetic acid dimer in the gas phase. The theoretical model is taking into account the strong anharmonic coupling, Davydov coupling, multiple Fermi resonances between the first harmonics of some bending modes and the first excited state of the symmetric combination of the two vO-H modes and the quantum direct and indirect relaxation. The IR spectra obtained from DFT-based molecular dynamics is compared with our theoretical lineshape and with experiment. Note that in a previous work we have shown that our approach reproduces satisfactorily the main futures of the IR experimental lineshapes of the acetic acid dimer [Mohamed el Amine Benmalti, Paul Blaise, H. T. Flakus, Olivier Henri-Rousseau, Chem Phys, 320(2006) 267-274.].

  16. Structure-Acidity-IR Spectra Correlations for p-Substituted N-Phenylsulfonylbenzamidesâ€

    Directory of Open Access Journals (Sweden)

    Zora Sustekova

    2004-03-01

    Full Text Available The wavenumbers of the IR absorption bands of the C=O, S=O and N-H stretching vibrations for a series of p-substituted N-phenylsulfonylbenzamides were measured in trichloromethane. The bond orders, Mulliken charges, charge densities and heats of formation were calculated using the PM3 method. Fifty significant mutual mono parameter (MP and six dual parameter (DP correlations were found for the IR spectral, theoretical structural data, substituent constants and previously reported dissociation constants in five polar organic solvents. The transmission of the substituent effects has been discussed and the solvent effect on the slopes of some linear correlations was evaluated using different solvent parameters. The results showed that the factors describing the electronic structure and controlling the dissociation equilibrium and the IR spectra properties of p-substituted N-phenylsulfonylbenzamides must be the same

  17. Long-distance inter-hydrogen bond coupling effects in the polarized IR spectra of succinic acid crystals

    Science.gov (United States)

    Flakus, Henryk T.; Hachuła, Barbara; Hołaj-Krzak, Jakub T.

    2015-05-01

    The spectral properties of four different crystalline succinic acid (HOOC-(CH2)2-COOH) (SAC) isotopomer systems, h6, d2, d4 and d6, were examined by means of the IR spectroscopy in polarized light aided by numerical simulations of the νO-H and νO-D band contour shapes on utilizing the "strong-coupling" model. The abnormal IR spectral properties of SAC crystals in relation to the corresponding properties of glutaric, pimelic and adipic acid crystals were ascribed to the hyperconjugation electronic effects in the acid associated molecules. A vibronic coupling mechanism involving the proton stretching vibrations in the (COOH)2 cycles and the electronic motions in the molecular skeletons, the isotopic "H/D self-organization" mechanisms and a long-distance vibrational exciton coupling between the adjacent (COOH)2 cycles in the molecular chains are mainly responsible for the generation of the temperature effects in the crystalline IR spectra.

  18. Bright-rimmed molecular cloud around S140 IRS. II. Bipolar outflow from S140 IRS 1

    Energy Technology Data Exchange (ETDEWEB)

    Hayashi, M.; Hasegawa, T.; Omodaka, T.; Hayashi, S.S.; Miyawaki, R.

    1987-01-01

    Radioastronomy maps are presented from 16 arcsec resolution scans of the C-12O J = 1 yields 0 emission from S140 IRS, an H II region that is also associated with star formation. The observed C-12O outflow exhibits clear bipolarity. Integral values are calculated for the total mass, momentum and energy of the outflow, which has a velocity asymmetry that features the lowest velocity in the region of greatest mass outflow. Possible explanations for the velocity/mass outflow asymmetry are considered. 37 references.

  19. Mg II Absorption Systems in SDSS QSO Spectra

    CERN Document Server

    Nestor, D B; Rao, S M

    2004-01-01

    We present the results of a MgII absorption-line survey using QSO spectra from the SDSS EDR. Over 1,300 doublets with rest equivalent widths greater than 0.3\\AA and redshifts $0.366 \\le z \\le 2.269$ were identified and measured. We find that the $\\lambda2796$ rest equivalent width ($W_0^{\\lambda2796}$) distribution is described very well by an exponential function $\\partial N/\\partial W_0^{\\lambda2796} = \\frac{N^*}{W^*} e^{-\\frac{W_0}{W^*}}$, with $N^*=1.187\\pm0.052$ and $W^*=0.702\\pm0.017$\\AA. Previously reported power law fits drastically over-predict the number of strong lines. Extrapolating our exponential fit under-predicts the number of $W_0 \\le 0.3$\\AA systems, indicating a transition in $dN/dW_0$ near $W_0 \\simeq 0.3$\\AA. A combination of two exponentials reproduces the observed distribution well, suggesting that MgII absorbers are the superposition of at least two physically distinct populations of absorbing clouds. We also derive a new redshift parameterization for the number density of $W_0^{\\lambd...

  20. Analysis of the electronic, IR, and 1H NMR spectra of conjugated oligomers based on 4,4'-triphenylamine vinylene

    Science.gov (United States)

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

    2016-09-01

    Two types of conjugated oligomers based on 4,4'-triphenylamine vinylene have been synthesized and characterized by the methods of IR, UV-visible, and 1H NMR spectroscopy. The corresponding spectra have also been simulated theoretically at the density functional theory level with application of the B3LYP and BMK hybrid exchange-correlation functionals. A comparative analysis of the experimental and theoretical spectra of polymers and oligomers has revealed regularities of the manifestation of spectral signals depending on the conjugation chain length and the presence of a substituent in the triphenylamine core. It has been established, in particular, that the absolute intensity of IR bands satisfies a linear dependence with increase in the degree of polymerization; however, no frequency shift is observed at the same time. The position of the main peak in electron absorption spectra demonstrates the bathochromic shift with an increase in the oligomeric chain length due to the narrowing of the energy gap between the boundary molecular orbitals. Based on the theoretical estimation of the hydrogen atoms chemical shifts, the signals of various protons types in the strongly broadened experimental 1H NMR spectra of the bis-(4-iodine phenyl)-phenylamine and N,N-bis-(4-iodine phenyl)-4'-(phenylethynyl)-phenylamine polymerization products have also been identified.

  1. Far-infrared spectra of the tryptamine A conformer by IR-UV ion gain spectroscopy

    NARCIS (Netherlands)

    Schmitt, M.; Spiering, F.; Zhaunerchyk, V.; Jongma, R.T.; Jaeqx, S.; Rijs, A.M.; van der Zande, W.J.

    2016-01-01

    We present far infrared spectra of the conformer A of tryptamine in the 200 to 500 cm-1 wavenumber range along with resonant photoionization spectra of the far-infrared excited conformer A of tryptamine. We show that single-far-infrared photon excited tryptamine has highly structured resonance enhan

  2. c2d Spitzer IRS spectra of embedded low-mass young stars: gas-phase emission lines

    CERN Document Server

    Lahuis, Fred; Jørgensen, Jes K; Blake, Geoffrey A; Evans, Neal J

    2010-01-01

    A survey of mid-IR gas-phase emission lines of H2, H2O and various atoms toward a sample of 43 embedded low-mass young stars in nearby star-forming regions is presented. The sources are selected from the Spitzer "Cores to Disks" (c2d) legacy program. The environment of embedded protostars is complex both in its physical structure (envelopes, outflows, jets, protostellar disks) and the physical processes (accretion, irradiation by UV and/or X-rays, excitation through slow and fast shocks) which take place. A key point is to spatially resolve the emission in the Spitzer-IRS spectra. An optimal extraction method is used to separate both spatially unresolved (compact, up to a few 100 AU) and spatially resolved (extended, 1000 AU or more) emission from the IRS spectra. The results are compared with the c2d disk sample and literature PDR and shock models to address the physical nature of the sources. Both compact and extended emission features are observed. Warm (Tex few 100 K) H2, observed through the pure rotatio...

  3. Manifestation of Crystal Lattice Distortions in the IR Reflection Spectra of Abrasion-Treated ZnSe Ceramics

    Science.gov (United States)

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

    2017-07-01

    The Fourier IR reflection spectra of ZnSe ceramics prepared by hot pressing (HP), physical vapor deposition (PVD), and PVD combined with hot isostatic pressing (HIP) are presented. The optical constants of polished and dry-ground specimens were used for comparison. The grinding treatment simulated the erosion of the outer surface of optical elements made of zinc selenide under the influence of solid dust particles and deposits. In the polished specimens residual stresses showed up in the IR reflection spectra of the ZnSePVD and ZnSeHIP ceramics, which had well-defined orientation of grains, but were not present in the spectra of the ZnSeHIP ceramics as a result of mutual compensation of the stresses in the randomly oriented grains of the material. The stresses, which appeared as a shift of the absorption bands calculated by the Kramers-Kronig method, increased significantly after abrasive treatment of the specimens. For all the treated ceramics the intensity of the absorption bands resulting from the anharmonicity of the vibrations in the distorted crystal lattice increased by several times. The last effect also depends on the production prehistory of the ceramics.

  4. Benford's Law, its applicability and breakdown in the IR Spectra of polymers

    CERN Document Server

    Bormashenko, Ed; Whyman, G; Bormashenko, Ye

    2015-01-01

    Infrared spectra of various polymers were treated statistically. It was established that for the absorbance spectra the Benford distribution of leading digits takes place, whereas the distribution of leading digits for transmittance spectra is random. This observation may be explained by the fact that the value of transmittance Tr is restricted, due to the physical reasons, whereas the value of absorbance is not. Moreover, the transmittance and absorbance A are interrelated by the logarithmic dependence . This observation supplies the idea that the Benford's law is valid in the situations, when logarithmic dependencies take place.

  5. Effects of Nanoparticle Size and Morphology on IR Diffuse Reflection Spectra

    Institute of Scientific and Technical Information of China (English)

    KONG Xiao-dong; ZHU Mei-wu; ZHENG Jia-sheng

    2003-01-01

    Two kinds of nanopowders were studied. One is NiFe2O4 spherical nanopowders which have different particle sizes. Another is ZnO nanopowders including two series of spherical particles and tetrapod nanowhiskers. Through measuring the infrared diffuse reflection spectra of nanopowders, it can be found that the particle size and morphology affect the infrared diffuse reflection spectra. For the NiFe2O4 nanopowders the smaller the particle size, the larger the K-M value. And when the particle size is large enough , the effect of the particle size on infrared diffuse reflection spectra would disappear. For the ZnO nanopowders the effects of the particle size and morphology are more special. The effect of the particle sizes of tetrapod whisker nanopowders on infrared diffuse reflection spectra is more than that of spherical nanopowders.

  6. Near-UV to near-IR disk-averaged Earth's reflectance spectra

    CERN Document Server

    Hamdani, S; Foellmi, C; Berthier, J; Briot, D; François, P; Riaud, P; Schneider, J

    2005-01-01

    We report 320 to 1020nm disk-averaged Earth reflectance spectra obtained from Moon's Earthshine observations with the EMMI spectrograph on the NTT at ESO La Silla (Chile). The spectral signatures of Earth atmosphere and ground vegetation are observed. A vegetation red-edge of up to 9% is observed on Europe and Africa and ~2% upon Pacific Ocean. The spectra also show that Earth is a blue planet when Rayleigh scattering dominates, or totally white when the cloud cover is large.

  7. 2D IR spectra of cyanide in water investigated by molecular dynamics simulations

    Science.gov (United States)

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

    2013-01-01

    Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN− solvated in D2O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN− molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN− and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN− is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm−1 vs. 14.9 cm−1) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.

  8. Empirical calibration of the near-IR Ca II triplet - I. The stellar library and index definition

    CERN Document Server

    Cenarro, A J; Gorgas, J; Peletier, R F; Vazdekis, A; Prada, F

    2001-01-01

    A new stellar library at the near-IR spectral region developed for the empirical calibration of the Ca II triplet and stellar population synthesis modeling is presented. The library covers the range 8348-9020 Angstrom at 1.5 Angstrom (FWHM) spectral resolution, and consists of 706 stars spanning a wide range in atmospheric parameters. We have defined a new set of near-IR indices, CaT*, CaT and PaT, which mostly overcome the limitations of previous definitions, the former being specially suited for the measurement of the Ca II triplet strength corrected for the contamination from Paschen lines. We also present a comparative study of the new and the previous calcium indices, as well as the corresponding transformations between the different systems. A thorough analysis of the sources of index errors and the procedure to calculate them is given. Finally, index and error measurements for the whole stellar library are provided together with the final spectra.

  9. IrII(ethene): metal or carbon radical? Part II: oxygenation via iridium or direct oxygenation at ethene?

    Science.gov (United States)

    Hetterscheid, Dennis G H; Bens, Mariska; de Bruin, Bas

    2005-03-07

    Treatment of [(Me3tpa)IrII(ethene)]2+ (Me(3)tpa =N,N,N-tri(6-methyl-2-pyridylmethyl)amine)(1(2+)) with dioxygen in weakly coordinating solvents results in formation of [(Me3tpa)IrIII(ethene)(superoxo)]2+ (4a2+). In the presence of DMPO (DMPO = 5,5-dimethyl-2-pyrrolidine-1-oxide) DMPO is substituted for ethene, and subsequently oxidized to DMPOX by the superoxo fragment to give [(Me3tpa)IrIII(DMPOX)]2+ (7(2+); DMPOX = 5,5-dimethyl-2-pyrrolidone-1-oxide). In acetonitrile, in the absence of DMPO, oxygenation of 1(2+) to [(Me3tpa)IrIII(formylmethyl)(MeCN)]2+ (2(2+)) is observed. In the presence of DMPO the formation of 2(2+) and 7(2+) is competing. Oxygenation of 1(2+) to 2(2+) may proceed via 4a(2+), involving an insertion mechanism at the metal. However, a mechanism based on olefin ligand non-innocence seems a reasonable alternative. This involves formation of acetonitrile adduct [(Me3tpa)Ir(ethene)(MeCN)]2+ (3(2+)), which has a significant metalla-ethyl radical (IrIII-CH2CH2*) character, allowing attack of 3O2 directly at the ethene ligand. Both pathways are discussed on the basis of experimental observations and DFT geometry optimizations.

  10. On the LINER nuclear obscuration, Compton-thickness and the existence of the dusty torus; Clues from Spitzer/IRS spectra

    CERN Document Server

    Gonzalez-Martin, O; Marquez, I; Rodríguez-Espinosa, J M; Acosta-Pulido, J A; Ramos-Almeida, C; Dultzin, D; Hernandez-Garcia, L; Ruschel-Dutra, D; Alonso-Herrero, A

    2015-01-01

    Most of the optically classified low ionisation narrow emission-line regions (LINERs) nuclei host an active galactic nuclei (AGN). However, how they fit into the unified model (UM) of AGN is still an open question. The aims of this work are to study at mid-infrared (mid-IR) (1) the Compton-thick nature of LINERs; and (2) the disappearance of the dusty torus in LINERs predicted from theoretical arguments. We have compiled all the available low spectral resolution mid-IR spectra of LINERs from the IRS/Spitzer (40 LINERs). We have complemented this sample with Spitzer/IRS spectra of PGQSOs, S1s, S2s, and SBs nuclei. We have studied the AGN versus the starburst content in our sample using different indicators: the EW(PAH 6.2um), the strength of the silicate feature at 9.7um, and the steepness of the mid-IR spectra. In 25 out of the 40 LINERs (i.e., 62.5%) the mid-IR spectra are not SB-dominated, similar to the comparison S2 sample (67.7%). The average spectra of both SB-dominated LINERs and S2s are very similar t...

  11. A study of the IR spectra of the copigments of malvin chloride with organic acids

    Directory of Open Access Journals (Sweden)

    ZORAN P. NEDIC

    2001-07-01

    Full Text Available The infrared spectra of the copigments of malvin with several organic acids: caffeic, ferulic, sinapic, chlorogenic, and tannic, were analyzed in order to elucidate the bonding of the molecules in the copigments. It was established that copigmentation is realized through hydrogen bonding between malvin molecules and the acids under study. The infrared spectra reveal that two groups of hydrogen bonds are formed, which include interactions of different molecular structures: hydroxy groups (bands around 3500 cm–1 and oxonium ions of the molecules (bands below 3000 cm–1. The formed hydrogen bonds were found to be of different strengths. The strengths of the hydrogen bonds were tentatively correlated with thermodynamic properties of the corresponding copigmentation reactions.

  12. Synthesis, structural, spectral (FT-IR, FT-Ra, and UV-Vis), thermal, and density functional studies on p-methylaniline complexes of Mn(II), Co(II), and Ni(II) bromides

    Science.gov (United States)

    Bardakçı, Tayyibe; Altun, Ahmet; Golcuk, Kurtulus; Kumru, Mustafa

    2015-11-01

    Transition metal complexes of the form MBr2L2, where M = Mn(II), Co(II) and Ni(II); L = p-methylaniline, were prepared and characterized by elemental and thermogravimetric analyses, magnetic moment measurements, and UV-vis, FT-IR and FT-Raman spectral studies. Geometries, spin-state energetics, and vibrational spectra of the complexes were obtained at the B3LYP/def2-TZVP level. The present experimental and theoretical data suggest 5-coordinate polymeric bromide bridged structure for the Mn complex, distorted tetrahedral structure for the Co complex, and distorted octahedral coordination site for the Ni complex. The experimental FT-IR and FT-Raman bands of the complexes were assigned based on the computational results expressed in terms of internal coordinates with percent potential energy distributions. The vibrational spectra suggest that the coordination occurs via nitrogen atom of p-methylaniline. The thermal characteristics of the complexes indicate that their decompositions start through p-methylaniline.

  13. Analysis of FT-IR spectra of dicyclopentadienyl (bis-substituted cyclopentadienyl) dithiocyano of titanium, zirconium and hafnium.

    Science.gov (United States)

    Zhang, Jianbo; Ye, Peng; Zong, Yueru; Xu, Zhenhua; Chen, Shoushan

    2007-07-01

    The FT-IR spectra of 18 (R-Cp)2M(NCS)2 were measured. The M-Cp, M-NCS (M=Ti, Zr, Hf) and other vibration modes were reasonably assigned. All complexes of (R-Cp)2M(NCS)2 determined in this paper are bonded by N-M, and the absorption of upsilon(s)(M-Cp)(A1) (M=Ti, Zr and Hf) vibration all appear in 365 cm(-1) or so, while upsilon(as)(M-Cp)(B) appear successively around 420, 350 and 320 cm(-1) in order of Ti, Zr and Hf. The influence of the center metal atoms and the substituents on cyclopentadienyl upon the spectra was discussed. It is mainly in far infrared region that center metal atoms influence upon the infrared spectra. The influence of the substituents to cyclopentadienyling upon its vibration is not significant. Only between 1500 and 1480 cm(-1) did a new absorbing peak appear due to the introduction of substituents to activate upsilon(CC) vibration.

  14. Davydov coupling as a factor influencing the H-bond IR signature: Computational study of the IR spectra of 3-thiopheneacrylic acid crystal

    Science.gov (United States)

    Rekik, Najeh; Al-Agel, Faisal A.; Flakus, Henryk T.

    2016-03-01

    In this work, we have studied the role played by Davydov coupling in the evolution of the fine structure of the IR spectra of 3-thiopheneacrylic acid dimer crystal. For this purpose, we took into account the linear dependence of the Davydov coupling on the position coordinate Qi(i = 1, 2) of the slow frequency O←sbnd H …O→ mode of the two H-bond bridges of the cyclic dimer. The Davydov coupling VD term was expanded up to first order with respect to the slow mode coordinate Qi. We have considered: VD (Q1 ,Q2) =VD0 + Θ (Q1 +Q2). That leads to the anharmonic expression of the Davydov coupling parameter VD: VD(Qg) =VD0 +√{ 2} ΘQg within the symmetrized coordinates. The effect of the second order parameter (Θ) of Davydov coupling on to the spectral density was undertaken. The numerical calculations clearly show that the crystal spectral properties of the infrared υOsbnd H stretching band remain in a close relation with the new anharmonic coupling parameter and provide a direct evidence of the increase of the level density and the spectral broadening.

  15. Molecular phonons and their absorption/emission spectra from the far IR to microwaves

    CERN Document Server

    Papoular, Renaud

    2015-01-01

    Together with their fingerprint modes, molecules carry coherent vibrations of all their atoms (phonons). Phonon spectra extend from $\\sim$20 to more than $10^{4}\\,\\mu$m, depending on molecular size. These spectra are discrete but large assemblies of molecules of the same family, differing only by minor structural details, will produce continua. As such assemblies are expected to exist in regions where dust accumulates, they are bound to contribute to the observed continua underlying the Unidentified Infrared Bands and the 21-mum band of planetary nebulae as well as to the diffuse galactic emission surveyed by the Planck astronomical satellite and other means. The purpose of this work is to determine, for carbon-rich molecules, the intensity of such continua and their extent into the millimetric range, and to evaluate their detectability in this range. The rules governing the spectral distributions of phonons are derived and shown to differ from those which obtain in the solid state. Their application allow th...

  16. Near-IR [Fe II] emission diagnostics applied to cold disk winds in young stars

    CERN Document Server

    Pesenti, N; Cabrit, S; O'Brien, D; García, P; Ferreira, J

    2003-01-01

    We investigate the emissivity properties of the main near-IR transitions of the Fe+ ion in the conditions prevailing in the inner regions of jets from young stars, based on a simplified 16-level atom model. We present new diagnostic diagrams involving prominent near-IR line ratios that allow us to constrain the electronic density, temperature, and Fe gas phase abundance ratio, independently of the heating process. Comparison with recent near-IR observations of a sample of HH objects indicates gas phase Fe abundances ranging from 15-50 % up to 100 % of the solar value in agreement with the moderate depletions previously derived from optical line ratios or shock models. Hence, it appears that Fe-bearing dust is efficiently destroyed in stellar jets. We then use our Fe+ emissivity model to predict near-IR [Fe II] emission maps for self-similar, cold MHD disk wind models. We show that observations in [Fe II] with AMBER on the VLTI could severely constrain the MHD solution and the inner launch radius of the jet. W...

  17. Effects of soy protein hydrolysates on maize starch retrogradation studied by IR spectra and ESI-MS analysis.

    Science.gov (United States)

    Lian, Xijun; Zhu, Wei; Wen, Yan; Li, Lin; Zhao, Xiaoshuang

    2013-08-01

    Starch retrogradation is the main cause of quality deterioration of starch-containing foods during storage. The purpose of this study is to find out whether certain soy protein polypeptide in hydrolysates will retard maize starch retrogradation. The results show that all soy protein hydrolysates retard maize starch retrogradation to a certain extent. The IR spectra of hydrolysates and the blends of hydrolysates and maize starch show that the polypeptides might act with reducing end of maize starch during retrogradation. The results of electrospray ionization-mass spectrometry [ESI-MS] show that the polypeptide (m/z 863) is present in all three hydrolysates remarkedly retarding maize starch retrogradation and its relative abundence is also the highest. So the polypeptide containing seven amino acids probably is the key component to significantly inhibit maize starch retrogradation.

  18. Optimized geometry, vibration (IR and Raman spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

    Directory of Open Access Journals (Sweden)

    Tamer Ömer

    2016-03-01

    Full Text Available The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT. The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

  19. Understanding Climate Trends Using IR Brightness Temperature Spectra from AIRS, IASI and CrIS

    Science.gov (United States)

    Deslover, D. H.; Nikolla, E.; Knuteson, R. O.; Revercomb, H. E.; Tobin, D. C.

    2016-12-01

    NASA's Atmospheric Infrared Sounder (AIRS) provides a data record that extends from its 2002 launch to the present. The Infrared Atmospheric Sounding Interferometer (IASI) onboard Metop- (A launched in 2006, B in 2012), as well as the Joint Polar Satellite System (JPSS) Cross-track Infrared Sounder (CrIS) launched in 2011, complement this data record. Future infrared sounders with similar capabilities will augment these measurements into the near future. We have created a global data set from these infrared measurements, using the nadir-most observations for each of the aforementioned instruments. We can filter the data based upon spatial, diurnal and seasonal properties to discern trends for a given spectral channel and, therefore, a specific atmospheric layer. Subtle differences between spectral sampling among the three instruments can lead significant differences in the resultant probability distribution functions for similar spectral channels. We take advantage of the higher (0.25 cm-1) IASI spectral resolution to subsample the IASI spectra onto AIRS and CrIS spectral grids to better compare AIRS/IASI and CrIS/IASI trends in the brightness temperature anomalies. To better understand the dependance of trace gases on the measured brightness temperature spectral time-series, a companion study has utilized coincident vertical profiles of stratospheric carbon dioxide, water vapor and ozone concentration are used to infer a correlation with the CrIS brightness temperatures. The goal was to investigate the role of ozone heating and carbon dioxide cooling on the observed brightness temperature spectra. Results from that study will be presented alongside the climate trend analysis.

  20. Crystal-field spectra of 3d super n impurities in II-VI and III-V compound semiconductors.

    Science.gov (United States)

    Allen, J. W.; Baranowski, J. M.; Pearson, G. L.

    1967-01-01

    Impurity crystal-field spectra in II-VI and III- V compound semiconductors used to predict unexplored systems spectra impurity crystal-field spectra in II-VI and III-V compound semiconductors used to predict unexplored systems spectra

  1. A Bloch equation approach to intensity dependent optical spectra of light harvesting complex II: excitation dependence of light harvesting complex II pump-probe spectra.

    Science.gov (United States)

    Richter, Marten; Renger, Thomas; Knorr, Andreas

    2008-01-01

    On the basis of the recent progress in the resolution of the structure of the antenna light harvesting complex II (LHC II) of the photosystem II, we propose a microscopically motivated theory to predict excitation intensity-dependent spectra. We show that optical Bloch equations provide the means to include all 2( N ) excited states of an oligomer complex of N coupled two-level systems and analyze the effects of Pauli Blocking and exciton-exciton annihilation on pump-probe spectra. We use LHC Bloch equations for 14 Coulomb coupled two-level systems, which describe the S (0) and S (1) level of every chlorophyll molecule. All parameter introduced into the Hamiltonian are based on microscopic structure and a quantum chemical model. The derived Bloch equations describe not only linear absorption but also the intensity dependence of optical spectra in a regime where the interplay of Pauli Blocking effects as well as exciton-exciton annihilation effects are important. As an example, pump-probe spectra are discussed. The observed saturation of the spectra for high intensities can be viewed as a relaxation channel blockade on short time scales due to Pauli blocking. The theoretical investigation is useful for the interpretation of the experimental data, if the experimental conditions exceed the low intensity pump limit and effects like strong Pauli Blocking and exciton-exciton annihilation need to be considered. These effects become important when multiple excitations are generated by the pump pulse in the complex.

  2. Biomarkers in disk-averaged near-UV to near-IR Earth spectra using Earthshine observations

    CERN Document Server

    Hamdani, S; Foellmi, C; Berthier, J; Billeres, M; Briot, D; Riaud, P; Schneider, J; Hamdani, Slim; Arnold, Luc

    2006-01-01

    We analyse the detectability of vegetation on a global scale on Earth's surface. Considering its specific reflectance spectrum showing a sharp edge around 700 nm, vegetation can be considered as a potential global biomarker. This work, based on observational data, aims to characterise and to quantify this signature in the disk-averaged Earth's spectrum. Earthshine spectra have been used to test the detectability of the "Vegetation Red Edge" (VRE) in the Earth spectrum. We obtained reflectance spectra from near UV (320 nm) to near IR (1020 nm) for different Earth phases (continents or oceans seen from the Moon) with EMMI on the NTT at ESO/La Silla, Chile. We accurately correct the sky background and take into account the phase-dependent colour of the Moon. VRE measurements require a correction of the ozone Chappuis absorption band and Rayleigh plus aerosol scattering. Results : The near-UV spectrum shows a dark Earth below 350 nm due to the ozone absorption. The Vegetation Red Edge is observed when forests are...

  3. Mid-IR Spectra of Type Ia SN 2014J in M82 Spanning the First Four Months

    CERN Document Server

    Telesco, Charles M; Li, Dan; Álvarez, Carlos; Wright, Christopher M; Barnes, Peter J; Fernández, Sergio; Hough, James H; Levenson, N A; Mariñas, Naibí; Packham, Christopher; Pantin, Eric; Rebolo, Rafael; Roche, Patrick; Zhang, Han

    2014-01-01

    We present a time series of 8 - 13 $\\mu$m spectra and photometry for SN 2014J obtained 57, 81, 108, and 137 days after the explosion using CanariCam on the Gran Telescopio Canarias. These mid-IR spectra and their evolution can be understood within the framework of the delayed detonation model and the production of $\\sim$0.6 M$_{\\odot}$ of $^{56}$Ni, a value also consistent with the observed brightness, the brightness decline relation, and the $\\gamma$-ray fluxes. The [Co III] line at 11.888 $\\mu$m, which must be emitted predominantly in regions where the density is below the critical value for collisional de-excitation, is particularly useful for evaluating the time evolution of the photosphere and measuring the amount of $^{56}$Ni and, thus, the mass of the ejecta. Late-time line profiles of SN 2014J are rather symmetric and not shifted in the rest frame. We see Argon emission, which provides a unique probe of mixing in the transition layer between incomplete burning and nuclear statistical equilibrium. In t...

  4. Charon's, Hydra's, and Nix's near IR spectra as seen by New Horizons

    Science.gov (United States)

    Dalle Ore, Cristina M.; Cook, Jason C.; Cruikshank, Dale P.; Protopapa, Silvia; Grundy, William M.; Olkin, Catherine B.; Ennico, Kimberly; Stern, S. Alan; Weaver, Harold A.; Young, Leslie; New Horizons Surface Composition Theme Team

    2016-10-01

    Charon, Pluto's largest satellite, is a predominantly grey-color icy world covered mostly in H2O ice, with spectral evidence for NH3 and/or its hydrates, as previously reported (Cook et al. 2007, ApJ. 663, 1406; Verbiscer et al. 2007, LPSC 38, 2318; Merlin et al. 2010, Icarus, 210, 930; Cook et al. 2014, AAS/DPS Abstracts, 46, #401.04; Holler et al. 2016, submitted, arXiv:1606.05695). In their 2010 work, Merlin et al. reported the presence of ammonia species along with H2O ice both in crystalline and amorphous phase. They introduced a blue component to model the slope present in their near-IR observations, which could not be otherwise reproduced without the adoption of an ad hoc component. The presence of ammonia and H2O in its crystalline form prompted Cook et al. (2007) to suggest cryovolcanism as a favored mechanism of resurfacing although the geological evidence for volcanism reported from New Horizons imaging observations does not appear to be recent (Moore et al. Science, 351, 1284).We analyze one of New Horizons' observations of Charon taken with the LEISA imaging spectrometer from a distance of ~82,000 km at high spatial resolution (4.9 km/pixel). Images from the New Horizons spacecraft reveal a surface with terrains of seemingly different ages and a moderate degree of localized coloration.Hydra was observed by New Horizons at a distance 240,000 and 370,000 hardly resolving its disk. Nix on the other hand was observed from a much more favorable distance of 60,000 and 162,000 km revealing a nearly uniform surface coloration and structure.Although Hydra could hardly be resolved at the flyby distance we have obtained its spectral signature and we compare it with those of Charon and Nix. A feature at ~2.2 µm, corresponding to the NH3 and/or NH3 hydrates, is visible subtly on Charon and clearly on Hydra and Nix hinting at the possibility that NH3 might be less volatile than previously thought and making the need for recent cryovolcanism less crucial

  5. 3nπ* spectra of benzaldehyde II. In methylcyclohexane

    Science.gov (United States)

    Goodman, Lionel; Lamotte, Michel; Koyanagi, Mitohiko

    1980-04-01

    Two active nontotally symmetric coupling modes, v26 and v36 (the out-of-plane aldehyde carbon—hydrogen wagging, and torsional vibrations, respectively) are observed in the 3nπ* TS o spectra of isotopic benzaldehydes at 4.2 K in polycrystalline α-phase methylcyclohexane and β-phase methylcyclohexane- d14. The single quantum band strengths are in the order I(36 01 ≫ I(26 10), I(26 10 ≫ I(26 01, and I(26 10 ≫ I(36 10). The much greater intensity of the double quantum band 26 02 ( I(26 02) ≫ I(26 01)) is largely accounted for by the large frequency difference ω 26 ( 3nπ*)-ω 26(S 0 ≈ -600 cm -1. Displacement factors are found for the principal Franck-Condon modes, v25, v7, v8, v9 and v17. The T ← S 0 spectra dramatically broaden at ≈ 400 cm -1 above the 3nπ* origin with much of the spectra up to ≈ 1200 cm -1 above 0-0 unique to each isomer in each host. Above 1200 cm -1 intense narrow bands are again observed for which counterparts in each of the isomers can be found. Important medium dependencies of the 1.3nπ* 0 point interval, and the OO band CHO → CDO deuterium shift (+25 cm -1 and + 10 cm -1, respectively) are found on going from the vapor to methylcyclohexane. The spectra and medium shifts are interpreted as arising from intersection of zero order nπ* and ππ* potential surfaces. Several excited state ( 3nπ*) vibrational frequencies including ω' 7 = 1316, ω' 17 = 1181, ω' 8 and/or ω' 9 = 1540, 1466 ω' 15 = 1295 and ω' 25 (δCHO) = 190 cm -1 in MCH and ω' 26 = 419 cm -1 in MCH- d14 are established.

  6. MID-IR SPECTRA OF TYPE Ia SN 2014J IN M82 SPANNING THE FIRST 4 MONTHS

    Energy Technology Data Exchange (ETDEWEB)

    Telesco, Charles M.; Li, Dan; Barnes, Peter J.; Mariñas, Naibí; Zhang, Han [Department of Astronomy, University of Florida, Gainesville, FL 32611 (United States); Höflich, Peter [Department of Physics, Florida State University, Tallahassee, FL 32305 (United States); Álvarez, Carlos; Fernández, Sergio; Rebolo, Rafael [Instituto de Astrofísica de Canarias, C/ Vía Láctea, s/n E-38205 La Laguna (Tenerife) (Spain); Wright, Christopher M. [School of Physical, Environmental and Mathematical Sciences, University of New South Wales, P.O. Box 7916, Canberra BC ACT 2610 (Australia); Hough, James H. [School of Physics, Astronomy and Mathematics, University of Hertfordshire, Hatfield, Hertfordshire, AL10 9AB (United Kingdom); Levenson, N. A. [Gemini Observatory, Casilla 603, c/o AURA, La Serena (Chile); Packham, Christopher [Physics and Astronomy Department, University of Texas at San Antonio, 1 UTSA Circle, San Antonio, TX 78249 (United States); Pantin, Eric [Service d' Astrophysique CEA Saclay (France); Roche, Patrick, E-mail: telesco@astro.ufl.edu, E-mail: phoeflich77@gmail.com [Department of Astrophysics, Oxford University, Denys Wilkinson Building, Keble Road, Oxford, OX1 3RH (United Kingdom)

    2015-01-10

    We present a time series of 8-13 μm spectra and photometry for SN 2014J obtained 57, 81, 108, and 137 days after the explosion using CanariCam on the Gran Telescopio Canarias. This is the first mid-IR time series ever obtained for a Type Ia supernova (SN Ia). These observations can be understood within the framework of the delayed detonation model and the production of ∼0.6 M {sub ☉} of {sup 56}Ni, consistent with the observed brightness, the brightness decline relation, and the γ-ray fluxes. The [Co III] line at 11.888 μm is particularly useful for evaluating the time evolution of the photosphere and measuring the amount of {sup 56}Ni and thus the mass of the ejecta. Late-time line profiles of SN 2014J are rather symmetric and not shifted in the rest frame. We see argon emission, which provides a unique probe of mixing in the transition layer between incomplete burning and nuclear statistical equilibrium. We may see [Fe III] and [Ni IV] emission, both of which are observed to be substantially stronger than indicated by our models. If the latter identification is correct, then we are likely observing stable Ni, which might imply central mixing. In addition, electron capture, also required for stable Ni, requires densities larger than ∼1 × 10{sup 9} g cm{sup –3}, which are expected to be present only in white dwarfs close to the Chandrasekhar limit. This study demonstrates that mid-IR studies of SNe Ia are feasible from the ground and provide unique information, but it also indicates the need for better atomic data.

  7. Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

    Science.gov (United States)

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

    2012-11-01

    We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

  8. FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid

    Science.gov (United States)

    Sert, Yusuf; Mahendra, M.; Keskinoğlu, S.; Chandra; Srikantamurthy, N.; Umesha, K. B.; Çırak, Ç.

    2015-03-01

    In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV agent namely, 5-Methyl-3-phenylisoxazole-4-carboxylic acid has been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations.

  9. FT-IR and Raman spectra and vibrational investigation of bis (4-acetylanilinium) hexachlorostannate using DFT (B3LYP) calculation

    Science.gov (United States)

    Tarchouna, S.; Chaabane, I.; Rahaiem, A. Ben

    2016-09-01

    4-acetylanilinium was used as a ligand for the synthesis of the organic/inorganic compound bis (4-acetylanilinium) hexachlorostannate. Vibrational study in the solid state was performed by FT-Raman of the free 4-acetylanilinium ligand C8H9ON+ and by FT-IR and FT-Raman spectroscopies of the [C8H10NO]2 SnCl6 compound. The comparative analysis of the Raman spectra of the title compound with that of the free ligand was discussed. The structure of the [C8H10NO]2SnCl6 was optimized by density functional theory (DFT) using B3LYP method and shows that the calculated values obtained by B3LYP/LanL2DZ basis are in a better agreement with the experimental data reported by Song et al. (2011) [1] than those obtained by B3LYP/LanL2MB basis. The vibrational frequencies are calculated using density functional theory (DFT) with the B3LYP/LanL2DZ basis, and scaled by various factors. Root mean square (RMS) value was calculated and the small difference between experimental and calculated modes has been interpreted by intermolecular interactions in the crystal.

  10. The ultraviolet spectra of intermediate-redshift quasars. II

    Science.gov (United States)

    Kinney, A. L.; Huggins, P. J.; Glassgold, A. E.; Bregman, J. N.

    1987-01-01

    This paper completes the analysis of an IUE survey of intermediate-redshift QSOs for which the results on Ly-alpha and continuum properties were given previously. The weaker lines were measured and are discussed in the context of an extended sample including Seyfert galaxies and high-redshift QSOs. The EW(C IV) anticorrelates with the luminosity of the continuum at 1450 A, showing the well-known Baldwin effect. The slopes of the two relations differ slightly, which can be explained by a decrease in the ionization parameter with increasing luminosity. Weak lines of Ly-beta + O VI, N V, and semiforbidden Si IV + O IV were measured in improved spectra for two of the sample objects, 1100 + 772 and 2201 + 315. The Ly-alpha line in both objects is highly symmetrical, with N V contribution of 5 percent or less. The line shapes were fitted with a two-component profile; 1100 + 772 has a distinct narrow component which contributes 20-25 percent of the Ly-alpha flux.

  11. An investigation of Cu(II) adsorption by raw and acid-activated bentonite: A combined potentiometric, thermodynamic, XRD, IR, DTA study

    Energy Technology Data Exchange (ETDEWEB)

    Eren, E. [Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139 Kurupelit-Samsun (Turkey)], E-mail: erdalern@omu.edu.tr; Afsin, B. [Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139 Kurupelit-Samsun (Turkey)

    2008-03-01

    Adsorption of Cu(II) by raw bentonite (RB) and acid-activated bentonite (AAB) samples was investigated as a function of the initial Cu(II) concentration, solution pH, ionic strenght, temperature, the competitive and complexation effects of ligands (Cl{sup -}, SO{sub 4}{sup 2-}, PO{sub 4}{sup 3-}). Langmuir monolayer adsorption capacity of the RB (42.41 mg g{sup -1}) was found greater than that of the AAB (32.17 mg g{sup -1}). The effect of structural charges on the reactivity of the edge groups was evidenced by the particular proton adsorption behaviour of the bentonite samples. The spontaneity of the adsorption process is established by decrease in {delta}G which varied from -0.34 to -0.71 kJ mol{sup -1} (RB), -1.13 to -1.49 kJ mol{sup -1} (AAB) in temperature range 303-313 K. Infrared (IR) spectra of the bentonite samples showed that the positions and shapes of the fundamental vibrations of the OH and Si-O groups were influenced by the adsorbed Cu(II) cations. Differential thermal analysis (DTA) results showed that adsorbed Cu(II) cations have a great effect on the thermal behaviour of the bentonite samples. The X-ray diffraction (XRD) spectra indicated that the Cu(II) adsorption onto the bentonite samples led to changes in unit cell dimensions and symmetry of the parent bentonites.

  12. Evaluation of lead(II) immobilization by a vermicompost using adsorption isotherms and IR spectroscopy.

    Science.gov (United States)

    Carrasquero-Durán, Armando; Flores, Iraima

    2009-02-01

    The immobilization of lead ions by a vermicompost with calcite added was evaluated by adsorption isotherms and the results were explained on basis of the pH dependent surface charge and by IR spectroscopy. The results showed maximum adsorption values between 113.6 mg g(-1) (33 degrees C) and 123.5mg g(-1) (50 degrees C). The point of zero net charge (PZC) was 7.5+/-0.1, indicating the presence of a positive surface charge at the pH of batch experiments. The differences in the IR spectra at pH 3.8 and 7.0 in the region from 1800 to 1300 cm(-1), were interpreted on the basis of the carboxyl acid ionization, that reduced the band intensity around 1725 cm(-1), producing signals at 1550 cm(-1) and 1390 cm(-1) of carboxylate groups. Similar changes were detected at pH 3.8 when Pb2+ was present suggesting that the ion complexation takes place by a cationic exchange equilibrium, between the protons and Pb2+ ions.

  13. Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study.

    Science.gov (United States)

    Liu, Qingzhu; Qiu, Ling; Wang, Yang; Lv, Gaochao; Liu, Guiqing; Wang, Shanshan; Lin, Jianguo

    2016-04-01

    Zoledronic acid (ZL) has been used widely for treating skeletal diseases because of its high potency in inhibiting bone resorption. A detailed understanding of its physicochemical characteristics may be of great significance in both medicinal chemistry and structural biology for the design of novel bisphosphonates with higher activity. In the present work, the monoclinic (IM) and triclinic (IT) polymorphs of ZL in the gas phase and the aqueous phase were studied by density functional theory (DFT) method at the B3LYP/6-311++G** level. The polarizable continuum model (PCM) was employed to study the solvent effect on structures and properties. The optimized IM and IT conformations in both phases are in reasonable agreement with the experimental structures with the overall mean absolute percent deviation (MAPD%) less than 3.1 %. The presence of intramolecular hydrogen bond within both conformations was identified in the solvent. The IR spectra were simulated and assigned in detail, which agreed well with the experimental data. The intramolecular hydrogen bonding interactions resulted in the shift of vibrational frequencies of hydroxyl to the low band by 12-22 cm(-1) and 24-26 cm(-1) for IM and IT conformations, respectively. Their thermodynamic properties were also calculated based on the harmonic vibrational analysis, including standard heat capacity (C(°)p,m), entropy (S(°)m), and enthalpy (H(°)m). The molecular stability, hydrogen bonding interaction and other electronic properties have been further analyzed by the natural bond orbital (NBO), atoms in molecules (AIM), molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analysis.

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

    Science.gov (United States)

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

    1994-10-01

    The polarized IR reflection spectra of the meta-nitroaniline ( m-NA) single crystal along the a, b and c crystallographic axes as well as the b and c polarized transmission spectra have been measured in the 100-400 cm -1 region. The LO-TO splitting values have been calculated from the reflection spectra by fitting them with the four parameter dielectric function. The dipole moment derivatives, relevant to dynamic effective charges, of the vibrations have also been calculated and used to check the applicability of the oriented gas model (OGM) to reflection spectra. The discrepancies from the OGM have been discussed in terms of vibronic couplings, weak hydrogen bondings (HB) and intramolecular charge transfer.

  15. UV to far-IR reflectance spectra of carbonaceous chondrites. I. Implications for remote characterization of dark primitive asteroids targeted by sample-return missions

    CERN Document Server

    Trigo-Rodriguez, Josep M; Llorca, Jordi; Fornasier, Sonia; Barucci, Maria A; Belskaya, Irina; Martins, Zita; Rivkin, Andy S; Dotto, Elisabetta; Madiedo, José M; Alonso-Azcárate, Jacinto

    2013-01-01

    We analyze here a wide sample of carbonaceous chondrites from historic falls (e.g. Allende, Cold Bokkeveld, Kainsaz, Leoville, Murchison, Murray and Orgueil), and from NASA Antarctic collection in order to get clues on the role of aqueous alteration in promoting the reflectance spectra diversity evidenced in the most primitive chondrite groups. We particularly focus in the identification of spectral features and behavior that can be used to remotely identify primitive carbonaceous asteroids. The selected meteorite specimens are a sample large enough to exemplify how laboratory reflectance spectra of rare groups of carbonaceous chondrites exhibit distinctive features that can be used to remotely characterize the spectra of primitive asteroids. Our spectra cover the full electromagnetic spectrum from 0.2 to 25 microns by using two spectrometers. First one is a UV-NIR spectrometer that covers the 0.2 to 2 microns window, while the second one is an Attenuated Total Reflectance IR spectrometer covering the 2 to 25...

  16. Extremely strong temperature-dependent Davydow-splitting effects in the polarized IR spectra of the hydrogen bond: Pyrazole and quinolin-2(1H)-one crystals

    Science.gov (United States)

    Hachuła, Barbara; Flakus, Henryk T.; Tyl, Aleksandra; Polasz, Anna

    2014-04-01

    Polarized IR spectra were recorded in the spectral range of the νN-H and νN-D proton stretching vibration bands for the isotopically neat and isotopically diluted crystals of pyrazole (Pzl) and quinolin-2(1H)-one (2HQ). The spectra measured in the temperature range of 77-293 K have shown that temperature extremely strongly influenced the magnitude of the Davydow-splitting effects in the crystalline spectra. Two different competing vibrational Davydow-coupling mechanisms involving hydrogen bonds, i.e., the ‘tail-to-head' and the ‘side-to-side', were responsible for the generation of the temperature effects in the polarized spectra.

  17. IR and UV-visible spectra of iron(II) phthalocyanine complexes with ...

    African Journals Online (AJOL)

    A. Zanguina, M. Bayo-Bangoura, K. Bayo and G.V. Ouedraogo*. Laboratoire ... same as that in the FePc spectrum but in hexacoordinated complexes, it moves to high frequencies. ..... Wayland, B.B.; Abd El-Mageed, M.F.E. J. Am. Chem. Soc.

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

    Science.gov (United States)

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

    2004-07-01

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

  19. HERSCHEL FAR-IR OBSERVATIONS OF THE GIANT H II REGION NGC 3603

    Energy Technology Data Exchange (ETDEWEB)

    Cecco, Alessandra Di [INAF-Osservatorio Astronomico di Teramo, Via Mentore Maggini snc, I-64100 Teramo (Italy); Faustini, Fabiana; Calzoletti, Luca [ASDC-ASI Science Data Center, Via G. Galilei snc, I-00044 Frascati (RM) (Italy); Paresce, Francesco [INAF-Istituto di Astrofisica Spaziale e Fisica Cosmica, Via Piero Gobetti 101, I-40129 Bologna (Italy); Correnti, Matteo, E-mail: dicecco@oa-teramo.inaf.it [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States)

    2015-01-20

    We observed the giant H II region around the NGC 3603 YC with the five broad bands (70, 160, 250, 350, 500 μm) of the SPIRE and PACS instruments, on board the Herschel Space Observatory. Together with what is currently known of the stellar, atomic, molecular, and warm dust components, this additional and crucial information should allow us to better understand the details of the star-formation history in this region. The main objective of the investigation is to study, at high spatial resolution, the distribution and main physical characteristics of the cold dust. By reconstructing the temperature and density maps, we found, respectively, a mean value of 36 K and log{sub 10} N {sub H} = 22.0 ± 0.1 cm{sup –2}. We carried out a photometric analysis detecting 107 point-like sources, mostly confined to the north and south of the cluster. By comparing our data with spectral energy distribution models, we found that 35 sources are well represented by young stellar objects in early evolutionary phases, from Class 0 to Class I. The Herschel detections also provided far-IR counterparts for 4 H{sub 2}O masers and 11 objects previously known from mid-IR observations. The existence of so many embedded sources confirms the hypothesis of intense and ongoing star-formation activity in the region around NGC 3603 YC.

  20. Lewis Acid Induced Toggle from Ir(II) to Ir(IV) Pathways in Photocatalytic Reactions: Synthesis of Thiomorpholines and Thiazepanes from Aldehydes and SLAP Reagents

    Science.gov (United States)

    2016-01-01

    Redox neutral photocatalytic transformations often require careful pairing of the substrates and photoredox catalysts in order to achieve a catalytic cycle. This can limit the range of viable transformations, as we recently observed in attempting to extend the scope of the photocatalytic synthesis of N-heterocycles using silicon amine protocol (SLAP) reagents to include starting materials that require higher oxidation potentials. We now report that the inclusion of Lewis acids in photocatalytic reactions of organosilanes allows access to a distinct reaction pathway featuring an Ir(III)*/Ir(IV) couple instead of the previously employed Ir(III)*/Ir(II) pathway, enabling the transformation of aromatic and aliphatic aldehydes to thiomorpholines and thiazepanes. The role of the Lewis acid in accepting an electron—either directly or via coordination to an imine—can be extended to other classes of photocatalysts and transformations, including oxidative cyclizations. The combination of light induced reactions and Lewis acids therefore promises access to new pathways and transformations that are not viable using the photocatalysts alone. PMID:28149955

  1. Hydrogen permitted lines in the first near-IR spectra of Th 28 microjet: accretion or ejection tracers?

    CERN Document Server

    Coffey, Deirdre; Podio, Linda; Nisini, Brunella

    2010-01-01

    We report the first near-infrared detection of the bipolar microjet from TTauri star ThA 15-28 (aka Th 28). Spectra were obtained with 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 Br gamma and Pa beta 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 I...

  2. Mid-IR spectra of Pre-Main Sequence Herbig stars: an explanation for the non-detections of water lines

    CERN Document Server

    Antonellini, S; Lahuis, F; Woitke, P; Thi, W -F; Meijerink, R; Aresu, G; Spaans, M; Güdel, M; Liebhart, A

    2016-01-01

    The mid-IR detection rate of water lines in disks around Herbig stars disks is about 5\\%, while it is around 50\\% for disks around TTauri stars. The reason for this is still unclear. In this study, we want to find an explanation for the different detection rates between low mass and high mass pre-main-sequence stars (PMSs) in the mid-IR regime. We run disk models with stellar parameters adjusted to spectral types B9 through M2, using the radiation thermo-chemical disk modeling code ProDiMo. We produce convolved spectra at the resolution of Spitzer IRS, JWST MIRI and VLT VISIR spectrographs. We apply random noise derived from typical Spitzer spectra for a direct comparison with observations. The strength of the mid-IR water lines correlates directly with the luminosity of the central star. We explored a small parameter space around a standard disk model, considering dust-to-gas mass ratio, disk gas mass, mixing coefficient for dust settling, flaring index, dust maximum size and size power law distribution inde...

  3. Prediction of the hydrophilic antioxidant capacity of tomato pastes from the IR and fluorescence excitation-emission spectra of extracts and intact samples.

    Science.gov (United States)

    Orzel, Joanna; Stanimirova, Ivana; Czarnik-Matusewicz, Boguslawa; Daszykowski, Michal

    2015-06-01

    The performance of the recently proposed excitation-emission fluorescence method was compared to the method using infrared measurements for the evaluation of the antioxidant properties of intact samples and extracts that had been obtained from tomato pastes. The oxygen radical absorbance capacity assay (ORAC) was applied in order to estimate the antioxidant capacity of the extracts, while the Folin-Ciocalteu reagent was adopted for the evaluation of the total phenolic content. The optimal extraction conditions for tomato pastes (three minutes of sonication under 80°C) were determined using the central composite design. Chemometric models such as the partial least squares regression and its N-way variant were further constructed in order to predict the antioxidant capacity or total phenolic content of the samples using either the IR or fluorescence spectra. The prediction errors that were obtained for the total antioxidant content were evaluated as the Trolox equivalents from the ORAC assay and were found to be equal to 2.011 (14.21%) for the fluorescence and 2.426 (17.15%) for the IR spectra, respectively. The prediction errors of the total phenolic content expressed as gallic acid equivalents were 0.067 (10.78%) for the fluorescence and 0.033 (5.36%) for the IR spectra, which were used as independent variables in the regression models.

  4. Binding modes of phosphonic acid derivatives adsorbed on TiO2 surfaces: Assignments of experimental IR and NMR spectra based on DFT/PBC calculations

    Science.gov (United States)

    Geldof, D.; Tassi, M.; Carleer, R.; Adriaensens, P.; Roevens, A.; Meynen, V.; Blockhuys, F.

    2017-01-01

    A DFT study on the adsorption of a series of phosphonic acids (PAs) on the TiO2 anatase (101) and (001) surfaces was performed. The adsorption energies and geometries of the most stable binding modes were compared to literature data and the effect of the inclusion of dispersion forces in the energy calculations was gauged. As the (101) surface is the most exposed surface of TiO2 anatase, the calculated chemical shifts and vibrational frequencies of PAs adsorbed on this surface were compared to experimental 31P and 17O NMR and IR data in order to assign the two possible binding modes (mono- and bidentate) to peaks and bands in these spectra; due to the corrugated nature of anatase (101) tridentate binding is not possible on this surface. Analysis of the calculated and experimental 31P chemical shifts indicates that both monodentate and bidentate binding modes are present. For the reactive (001) surface, the results of the calculations indicate that both bi- and tridentate binding modes result in stable systems. Due to the particular sensitivity of 17O chemical shifts to hydrogen bonding and solvent effects, the model used is insufficient to assign these spectra at present. Comparison of calculated and experimental IR spectra leads to the conclusion that IR spectroscopy is not suitable for the characterization of the different binding modes of the adsorption complexes.

  5. DFT study of structure, IR and Raman spectra of the first generation dendron built from cyclotriphosphazene core with terminal carbamate and ester groups

    Science.gov (United States)

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

    2012-06-01

    The FTIR and FT-Raman spectra of the first generation dendron built from the cyclotriphosphazene core, five arms sbnd Osbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd P(S)rbond2 with ten carbamate terminal groups and one ester function Gv1 have been recorded. The IR and Raman spectra of the zero generation dendron Gv0 and first generation dendrimer G1 with the same core and terminal groups were also examined. The structural optimization and normal mode analysis were performed for dendron Gv1 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 Gv1 has a concave lens structure with planar sbnd Osbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd P(S)rbond2 fragments and slightly non-planar cyclotriphosphazene core. The carbamate groups attached to different arms show significant deviations from a symmetrical arrangement relative to the local planes of repeating units. The experimental IR spectrum of Gv1 dendron was interpreted by means of potential energy distributions. The strong band 1604 cm-1 shows marked changes of the optical density in dependence of the carbamate, ester or azomethyne substituents in the aromatic ring. The frequencies of ν(Nsbnd H) and ν(Cdbnd O) bands in the IR spectra reveal the presence of the different types of H-bonds in the studied dendrimers.

  6. Spectroscopic (FT-IR, FT-Raman, 1H, 13C NMR, UV/VIS), thermogravimetric and antimicrobial studies of Ca(II), Mn(II), Cu(II), Zn(II) and Cd(II) complexes of ferulic acid

    Science.gov (United States)

    Kalinowska, M.; Piekut, J.; Bruss, A.; Follet, C.; Sienkiewicz-Gromiuk, J.; Świsłocka, R.; Rzączyńska, Z.; Lewandowski, W.

    2014-03-01

    The molecular structure of Mn(II), Cu(II), Zn(II), Cd(II) and Ca(II) ferulates (4-hydroxy-3-methoxycinnamates) was studied. The selected metal ferulates were synthesized. Their composition was established by means of elementary and thermogravimetric analysis. The following spectroscopic methods were used: infrared (FT-IR), Raman (FT-Raman), nuclear magnetic resonance (13C, 1H NMR) and ultraviolet-visible (UV/VIS). On the basis of obtained results the electronic charge distribution in studied metal complexes in comparison with ferulic acid molecule was discussed. The microbiological study of ferulic acid and ferulates toward Escherichia coli, Bacillus subtilis, Candida albicans, Pseudomonas aeruginosa, Staphylococcus aureus and Proteus vulgaris was done.

  7. On the Observed W_MgII--L_[OII] Correlation in SDSS QSO Spectra

    CERN Document Server

    López, Gilberto

    2011-01-01

    This paper investigates the effect of differential aperture loss with SDSS fibers and examines whether such selection bias would result in the observed correlation between rest-frame absorption equivalent width of MgII absorbers, Wr(2796), and mean associated [OII] luminosity, L_[OII], in SDSS QSO spectra. We demonstrate based on a Monte Carlo simulation that the observed Wr(2796) vs. L_[OII] correlation of MgII absorbers can be well-reproduced, if all galaxies found in deep surveys possess extended MgII halos and if the extent of MgII halos scales proportionally with galaxy mass as shown in previous studies. The observed correlation can be explained by a combination of (1) the known Wr(2796) vs. rho anti-correlation in galaxy and MgII absorber pairs and (2) an increasing aperture loss in the 3" diameter SDSS fiber for galaxies at larger rho. Galaxies at larger projected distances produce on average weaker MgII absorbers and weaker (or zero) L_[OII] in SDSS QSO spectra. We show that such correlation diminishe...

  8. VizieR Online Data Catalog: Spitzer/IRS survey of Class II objects in Orion A. I. (Kim+, 2016)

    Science.gov (United States)

    Kim, K. H.; Watson, D. M.; Manoj, P.; Forrest, W. J.; Furlan, E.; Najita, J.; Sargent, B.; Hernandez, J.; Calvet, N.; Adame, L.; Espaillat, C.; Megeath, S. T.; Muzerolle, J.; McClure, M. K.

    2016-10-01

    We present 319 Class II disks observed with Spitzer/IRS in the Orion A star-forming region. We described the Spitzer/IRS and IRTF/SpeX observations and data reduction process in Kim+ (2013, J/ApJ/769/149). The Orion A objects in this paper were selected based on the identification of young stars with disks by IRAC/Two Micron All Sky Survey (2MASS) color-color diagrams (Megeath+ 2012, J/AJ/144/192). We observed them using Spitzer/IRS during campaigns 36, 39, 40, and 44 between 2006 November and 2007 October. To this group we added 16 additional objects (5 in the ONC; 11 in L1641) that were reclassified as Class II from Class 0/I sources observed in the Orion A protostar survey by C. Poteet et al. (2016, in preparation); 14 of these 16 were observed during campaigns 39 and 40, but 2 sources were observed in campaign 56 (see table 1). Of our IRS targets observed in both SL and LL modules in Orion A with Spitzer/IRS, we observed 120 at near-IR (0.8-2.4um) wavelengths with the medium-resolution spectrograph SpeX, on the NASA IRTF on Mauna Kea during the 2010A, 2011A, and 2011B semesters (see table 3). (9 data files).

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

    Science.gov (United States)

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

    2015-01-01

    One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the high-resolution transmission molecular absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

  10. TEMPERATURE DEPENDENCE OF 57Fe-MÖSSBAUER SPECTRA FOR A 〖〖Fe〗_Fc^II-Fe〗_tpy^II-〖Fe〗_Fc^II TRINUCLEAR SYSTEM

    Directory of Open Access Journals (Sweden)

    Dumitru Sirbu

    2015-06-01

    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.

  11. 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: daniel.dicken@cea.fr [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands)

    2014-06-20

    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.

  12. H/D isotopic recognition and temperature effects in IR spectra of hydrogen-bonded cyclic dimers in crystals: 3-Methylcinnamic acid and 4-phenylbutyric acid

    Science.gov (United States)

    Hachuła, Barbara; Jabłońska-Czapla, Magdalena; Flakus, Henryk T.; Nowak, Maria; Kusz, Joachim

    2015-01-01

    In the present work, the experimental and theoretical study of the nature of the inter-hydrogen bond interactions in two different carboxylic acids, 3-methylcinnamic acid (3MCA) and 4-phenylbutyric acid (4PBA), were reported. The polarized IR spectra of 3MCA and 4PBA crystals were recorded at the frequency ranges of the νOsbnd H and νOsbnd D bands. The spectral properties of 3MCA and 4PBA interpreted with the aid of the calculations based on the "strong-coupling" model. The differences in the spectral properties of the two different dimeric systems in the crystals provide a valuable information about the existence of a direct relationship between the crystal spectral properties in IR and the electronic structure of the molecular systems. In 3MCA crystals strong vibrational exciton interactions favor a "tail-to-head" (TH)-type Davydov coupling widespread via the π-electrons, whereas in 4PBA crystals a weak "through-space" (SS) exciton coupling is responsible for a "side-to-side"-type coupling. The relative contribution of each individual exciton coupling mechanism in IR spectra generation strongly depends on temperature and molecular electronic structure. The H/D isotopic recognition effect, depending on a non-random distribution of protons and deuterons in the crystal hydrogen bridges, was also analyzed.

  13. Intervening Mg II absorption systems from the SDSS DR12 quasar spectra

    CERN Document Server

    Raghunathan, Srinivasan; Campusano, Luis E; Söchting, Ilona K; Graham, Matthew J; Williger, Gerard M

    2016-01-01

    We present the catalogue of the Mg II absorption systems detected at a high significance level using an automated search algorithm in the spectra of quasars from the twelfth data release of the Sloan Digital Sky Survey. A total of 266,433 background quasars were searched for the presence of absorption systems in their spectra. The continuum modelling for the quasar spectra was performed using a mean filter. A pseudo-continuum derived using a median filter was used to trace the emission lines. The absorption system catalogue contains 39,694 Mg II systems detected at a 6.0, 3.0$\\sigma$ level respectively for the two lines of the doublet. The catalogue was constrained to an absorption line redshift of 0.35 $\\le$ z$_{2796}$ $\\le$ 2.3. The rest-frame equivalent width of the $\\lambda$2796 line ranges between 0.2 $\\le$ W$_r$ $\\le$ 6.2 \\AA. Using Gaussian-noise only simulations we estimate a false positive rate of 7.7 per cent in the catalogue. We measured the number density $\\partial N^{2796}/\\partial z$ of Mg II ab...

  14. DFT-based simulations of amide I' IR spectra of a small protein in solution using empirical electrostatic map with a continuum solvent model.

    Science.gov (United States)

    Welch, William R W; Kubelka, Jan

    2012-09-01

    A continuum solvent model was tested for simulations of amide I' IR spectra for a 40-residue subdomain of P22 viral coat protein in aqueous solution. Spectra obtained using DFT (BPW91/6-31G**) parameters for a reduced all-Ala representation of the protein were corrected by an electrostatic potential map obtained from the solvent cavity surface and AMBER99 side-chain atom partial charges. Various cavity sizes derived from van der Waals atomic radii with an added effective solvent radius up to 2.0 Å were tested. The interplay of the side-chain and solvent electrostatic effects was investigated by considering the side chains and solvent separately as well as together. The sensitivity to side-chain conformational fluctuations and to the parametrization of C(β) group partial charges was also tested. Simulation results were compared to the experimental amide I' spectra of P22 subdomain, including two (13)C isotopically edited variants, as well as to the previous simulations based on the molecular dynamics trajectory in explicit solvent. For small cavity sizes, between van der Waals and that with added solvent radius of 0.5 Å, better qualitative agreement with experiment was obtained than with the explicit solvent representation, in particular for the (13)C-labeled spectra. Larger protein cavities led to progressively worse predictions due to increasingly stronger electrostatic effects of side chains, which could no longer be well compensated for by the solvent potential. Balance between side-chain and solvent electrostatic effects is important in determining the width and shape of the simulated amide I', which is also virtually unaffected by side-chain-geometry fluctuations. The continuum solvent model combined with the electrostatic map is a computationally efficient and potentially robust approach for the simulations of IR spectra of proteins in solution.

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

    Science.gov (United States)

    Suresh, S; Gunasekaran, S; Srinivasan, S

    2015-03-05

    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 4000-100cm(-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.

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

    Science.gov (United States)

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

    2015-03-01

    The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  17. The Moon: Determining Minerals and their Abundances with Mid-IR Spectral Deconvolution II

    Science.gov (United States)

    Kozlowski, Richard W.; Donaldson Hanna, K.; Sprague, A. L.; Grosse, F. A.; Boop, T. S.; Warell, J.; Boccafola, K.

    2007-10-01

    We determine the mineral compositions and abundances at three locations on the lunar surface using an established spectral deconvolution algorithm (Ramsey 1996, Ph.D. Dissertation, ASU; Ramsey and Christiansen 1998, JGR 103, 577-596) for mid-infrared spectral libraries of mineral separates of varying grain sizes. Spectral measurements of the lunar surface were obtained at the Infrared Telescope Facility (IRTF) on Mauna Kea, HI with Boston University's Mid-Infrared Spectrometer and Imager (MIRSI). Our chosen locations, Aristarchus, Grimaldi and Mersenius C, have been previously observed in the VIS near-IR from ground-based telescopes and spacecraft (Zisk et al. 1977, The Moon 17, 59-99; Hawke et al. 1993, GRL 20, 419-422; McEwen et al. 1994, Science 266, 1858-1862; Peterson et al. 1995, 22, 3055-3058; Warell et al. 2006, Icarus 180, 281-291), however there are no sample returns for analysis. Surface mineral deconvolutions of the Grimaldi Basin infill are suggestive of anorthosite, labradorite, orthopyroxene, olivine, garnet and phosphate. Peterson et al. (1995) indicated the infill of Grimaldi Basin has a noritic anorthosite or anorthositic norite composition. Our spectral deconvolution supports these results. Modeling of other lunar locations is underway. We have also successfully modeled laboratory spectra of HED meteorites, Vesta, and Mercury (see meteorites and mercurian abstracts this meeting). These results demonstrate the spectral deconvolution method to be robust for making mineral identifications on remotely observed objects, in particular main-belt asteroids, the Moon, and Mercury. This work was funded by NSF AST406796.

  18. Calculations of the IR spectra of bend fundamentals of (H2O)n=3,4,5 using the WHBB_2 potential and dipole moment surfaces.

    Science.gov (United States)

    Wang, Yimin; Bowman, Joel M

    2016-09-14

    Stimulated by new experiments from the Havenith group, we report IR spectra of the bend fundamentals of (H2O)n=3,4,5, using anharmonic, coupled-mode VSCF/VCI calculations, done in a subspace of modes consisting of all the monomer bends plus the hydrogen-bonded OH stretches. Double-harmonic spectra are also reported. All calculations employ a faster version of the ab initio WHBB potential and also a more accurate representation of the dipole moment surface, reported previously. Comparisons at the harmonic level are made with previous high-level ab initio calculations, notably those of Howard and Tschumper and also with harmonic frequencies from the semi-empirical TTM3-F potential, which have been reported previously by Howard and Tschumper. The calculations provide energies and intensities of the hydrogen-bonded OH stretches and these are also presented and briefly discussed.

  19. Parallel β-sheet vibrational couplings revealed by 2D IR spectroscopy of an isotopically labeled macrocycle: quantitative benchmark for the interpretation of amyloid and protein infrared spectra.

    Science.gov (United States)

    Woys, Ann Marie; Almeida, Aaron M; Wang, Lu; Chiu, Chi-Cheng; McGovern, Michael; de Pablo, Juan J; Skinner, James L; Gellman, Samuel H; Zanni, Martin T

    2012-11-21

    Infrared spectroscopy is playing an important role in the elucidation of amyloid fiber formation, but the coupling models that link spectra to structure are not well tested for parallel β-sheets. Using a synthetic macrocycle that enforces a two stranded parallel β-sheet conformation, we measured the lifetimes and frequency for six combinations of doubly (13)C═(18)O labeled amide I modes using 2D IR spectroscopy. The average vibrational lifetime of the isotope labeled residues was 550 fs. The frequencies of the labels ranged from 1585 to 1595 cm(-1), with the largest frequency shift occurring for in-register amino acids. The 2D IR spectra of the coupled isotope labels were calculated from molecular dynamics simulations of a series of macrocycle structures generated from replica exchange dynamics to fully sample the conformational distribution. The models used to simulate the spectra include through-space coupling, through-bond coupling, and local frequency shifts caused by environment electrostatics and hydrogen bonding. The calculated spectra predict the line widths and frequencies nearly quantitatively. Historically, the characteristic features of β-sheet infrared spectra have been attributed to through-space couplings such as transition dipole coupling. We find that frequency shifts of the local carbonyl groups due to nearest neighbor couplings and environmental factors are more important, while the through-space couplings dictate the spectral intensities. As a result, the characteristic absorption spectra empirically used for decades to assign parallel β-sheet secondary structure arises because of a redistribution of oscillator strength, but the through-space couplings do not themselves dramatically alter the frequency distribution of eigenstates much more than already exists in random coil structures. Moreover, solvent exposed residues have amide I bands with >20 cm(-1) line width. Narrower line widths indicate that the amide I backbone is solvent

  20. The Strings of Eta Carina: The HST/STIS Spectra and [Ca II

    Science.gov (United States)

    Melendez, M. B.; Gull, T. R.; Bautista, M. A.; Badnell, N. R.

    2006-01-01

    Long linear, filamentary ejecta, are found to move at very high velocity external to the Homunculus, the circumstellar hourglass-shaped ejecta surrounding Eta Carinae. The origin of the strings is a puzzle. As an example, the Weigelt Blobs have N at 10X solar and C, O at 0.01X solar abundance, along with He/H significantly enhanced. This abundance pattern is evidence for extreme CNO-processing. Similarly, the Strontium Filament has Ti/Ni at 100X solar, presumably due to the lack of oxygen to form Ti-oxide precipitates onto dust grains. We have obtained 2-D spectra with the HST/STIS of the Strontium Filament and a portion of a string. These deep spectral exposures, at moderate dispersion, span much of the near red spectral region from 5000 to 9000A. We have identified twelve emission lines in these spectra with proper velocities and spatial structure of this string and obtained line ratios for [Ca II] (7293/7325A) and [Fe Ill (7157/8619A) which are useful for determining physical conditions in this nebulosity. In an attempt to use the [Ca II] ratio to determine the physical parameters, and ultimately the abundances in the strings, we have constructed a statistical equilibrium model for Ca II , including radiative and collisional rates. These results incorporate our newly calculated atomic data for levels n = 3,4,5 and 6 configurations of Ca II. The aim is to compute the [Ca II] line ratios and use them as a diagnostic of the physical parameters. Using the [Fe II] ratio we find that for Te=10,000 K, the electron density is Ne approx.10(exp 6)/cu cm. We plan to use the [Ca II] ratio to confirm this result. Then, we will extend the use of this multilevel model Ca II atom to study the physical conditions of the Strontium filament where eight lines of Ca II, both allowed and forbidden, had been identified. With the physical conditions determined, we will be able to derive reliable estimates for the gas phase abundances in the strings.

  1. A Direct Measurement of Atmospheric Dispersion in N-band Spectra: Implications for Mid-IR Systems on ELTs

    Science.gov (United States)

    Skemer, Andrew J.; Hinz, Philip M.; Hoffmann, William F.; Close, Laird M.; Kendrew, Sarah; Mathar, Richard J.; Stuik, Remko; Greene, Thomas P.; Woodward, Charles E.; Kelley, Michael S.

    2009-08-01

    Adaptive optics will almost completely remove the effects of atmospheric turbulence at 10 μm on the Extremely Large Telescope (ELT) generation of telescopes. In this article, we observationally confirm that the next most important limitation to image quality is atmospheric dispersion, rather than telescope diffraction. By using the 6.5 m MMT with its unique mid-IR adaptive optics system, we measure atmospheric dispersion in the N band with the newly commissioned spectroscopic mode on MIRAC4-BLINC. Our results indicate that atmospheric dispersion is generally linear in the N band, although there is some residual curvature. We compare our measurements to theory, and make predictions for ELT Strehls and image FHWM with and without an atmospheric dispersion corrector (ADC). We find that for many mid-IR applications, an ADC will be necessary on ELTs. The observations reported here were obtained at the MMT Observatory, a facility operated jointly by the Smithsonian Institution and the University of Arizona.

  2. High-resolution mid-infrared spectra of Co II, Ni I, and Fe II in SN 1987A

    Science.gov (United States)

    Jennings, D. E.; Boyle, R. J.; Wiedemann, G. R.; Moseley, S. H.

    1993-01-01

    Ground-based infrared observations of SN 1987A on day 612 after the explosion have yielded resolved line profiles of Co II, Ni I, Fe II at 10.52, 11.31, and 17.94 micron, respectively. The spectra were taken at a resolving power of about 1000 with an array grating spectrometer on the 4 m telescope of Cerro Tololo Inter-American Observatory. Based on the observed line intensities we have estimated the minimum mass of each ion: M(Co II) = (6.0 +/- 1.8) x 10 exp -5 solar mass; M(Ni I) = (1.1 +/- 0.1) x 10 exp -3 solar mass; and M(Fe II) = (8.0 +/- 1.5) x 10 exp -3 solar mass. From these we infer total masses for cobalt, nickel, and iron in the ejecta. The nickel and iron line profiles are markedly asymmetric. We interpret these as arising from two components, one centered on the stellar rest velocity with an approximately 3250 km/s full width, and the second at about +1200 km/s with an approximately 1100 km/s full width. The asymmetry may represent a large-scale fracturing of the ejecta by Rayleigh-Taylor instabilities.

  3. DFT-based simulations of IR amide I' spectra for a small protein in solution. Comparison of explicit and empirical solvent models.

    Science.gov (United States)

    Grahnen, Johan A; Amunson, Krista E; Kubelka, Jan

    2010-10-14

    Infrared (IR) amide I' spectra are widely used for investigations of the structural properties of proteins in aqueous solution. For analysis of the experimental data, it is necessary to separate the spectral features due to the backbone conformation from those arising from other factors, in particular the interaction with solvent. We investigate the effects of solvation on amide I' spectra for a small 40-residue helix-turn-helix protein by theoretical simulations based on density functional theory (DFT). The vibrational force fields and intensity parameters for the protein amide backbone are constructed by transfer from smaller heptaamide fragments; the side chains are neglected in the DFT calculations. Solvent is modeled at two different levels: first as explicit water hydrogen bonded to the surface amide groups, treated at the same DFT level, and, second, using the electrostatic map approach combined with molecular dynamics (MD) simulation. Motional narrowing of the spectral band shapes due to averaging over the fast solvent fluctuation is introduced by use of the time-averaging approximation (TAA). The simulations are compared with the experimental amide I', including two (13)C isotopically edited spectra, corrected for the side-chain signals. Both solvent models are consistent with the asymmetric experimental band shape, which arises from the differential solvation of the amide backbone. However, the effects of (13)C isotopic labeling are best captured by the gas-phase calculations. The limitations of the solvent models and implications for the theoretical simulations of protein amide vibrational spectra are discussed.

  4. Elemental energy spectra of cosmic rays measured by CREAM-II

    CERN Document Server

    Maestro, P; Allison, P; Bagliesi, M G; Barbier, L; Beatty, J J; Bigongiari, G; Brandt, T J; Childers, J T; Conklin, N B; Coutu, S; DuVernois, M A; Ganel, O; Han, J H; Jeon, J A; Kim, K C; Lee, M H; Malinine, A; Marrocchesi, P S; Minnick, S; Mognet, S I; Nam, S W; Nutter, S; Park, I H; Park, N H; Seo, E S; Sina, R; Walpole, P; Wu, J; Yang, J; Yoon, Y S; Zei, R; Zinn, S Y

    2010-01-01

    We present new measurements of the energy spectra of cosmic-ray (CR) nuclei from the second flight of the balloon-borne experiment CREAM (Cosmic Ray Energetics And Mass). The instrument (CREAM-II) was comprised of detectors based on different techniques (Cherenkov light, specific ionization in scintillators and silicon sensors) to provide a redundant charge identification and a thin ionization calorimeter capable of measuring the energy of cosmic rays up to several hundreds of TeV. The data analysis is described and the individual energy spectra of C, O, Ne, Mg, Si and Fe are reported up to ~ 10^14 eV. The spectral shape looks nearly the same for all the primary elements and can be expressed as a power law in energy E^{-2.66+/-0.04}. The nitrogen absolute intensity in the energy range 100-800 GeV/n is also measured.

  5. Morphological effects on IR band profiles. Experimental spectroscopic analysis with application to observed spectra of oxygen-rich AGB stars

    Science.gov (United States)

    Tamanai, A.; Mutschke, H.; Blum, J.; Posch, Th.; Koike, C.; Ferguson, J. W.

    2009-07-01

    Aims: To trace the source of the unique 13, 19.5, and 28 μm emission features in the spectra of oxygen-rich circumstellar shells around AGB stars, we have compared dust extinction spectra obtained by aerosol measurements. Methods: We have measured the extinction spectra for 19 oxide powder samples of eight different types, such as Ti-compounds (TiO, TiO2, Ti2O3, Ti3O5, Al2TiO5, CaTiO3), α-, γ-, χ-δ-κ-Al2O3, and MgAl2O4 in the infrared region (10-50 μm) paying special attention to the morphological (size, shape, and agglomeration) effects and the differences in crystal structure. Results: Anatase (TiO2) particles with rounded edges are the possible 13, 19.5 and 28 μm band carriers as the main contributor in the spectra of AGB stars, and spherically shaped nano-sized spinel and Al2TiO5 dust grains are possibly associated with the anatase, enhancing the prominence of the 13 μm feature and providing additional features at 28 μm. The extinction data sets obtained by the aerosol and CsI pellet measurements have been made available for public use at http://elbe.astro.uni-jena.de.

  6. Morphological effects on IR band profiles: Experimental spectroscopic analysis with application to observed spectra of oxygen-rich AGB stars

    CERN Document Server

    Tamanai, A; Blum, J; Posch, Th; Koike, C; Ferguson, J W

    2009-01-01

    To trace the source of the unique 13, 19.5, and 28 $\\mu$m emission features in the spectra of oxygen-rich circumstellar shells around AGB stars, we have compared dust extinction spectra obtained by aerosol measurements. We have measured the extinction spectra for 19 oxide powder samples of eight different types, such as Ti-compounds (TiO, TiO$_2$, Ti$_2$O$_3$, Ti$_3$O$_5$, Al$_2$TiO$_5$, CaTiO$_3$), $\\alpha$-, $\\gamma$-, $\\chi$-$\\delta$-$\\kappa$-Al$_2$O$_3$, and MgAl$_2$O$_4$ in the infrared region (10 - 50 $\\mu$m) paying special attention to the morphological (size, shape, and agglomeration) effects and the differences in crystal structure. Anatase (TiO$_2$) particles with rounded edges are the possible 13, 19.5 and 28 $\\mu$m band carriers as the main contributor in the spectra of AGB stars, and spherically shaped nano-sized spinel and Al$_2$TiO$_5$ dust grains are possibly associated with the anatase, enhancing the prominence of the 13 $\\mu$m feature and providing additional features at 28 $\\mu$m. The extin...

  7. Amide resonance and FT-IR spectra of some β-lactam derivatives: application of resolution enhancement procedures in Fourier space

    Science.gov (United States)

    Gil, M.; Plumet, J.; Iza, N.; Morcillo, J.

    1988-05-01

    Fourier Transform infrared (FT-IR) spectra of five 4-acyl-β-lactam derivatives in three organic solvents (carbon tetrachloride, benzene and chloroform) have been registered. Nominal spectral resolution was 1 cm -1 and a Happ-Genzel function was used to apodize the interferograms. Fourier self-deconvolutions were done using standard software based on the algorithm of Kauppinen (1981). The digitalized FT-IR spectra were converted into second and fourth derivatives in Fourier domain using a standard software package supplied for the purpose and based on the technique developed by the N.R.C.C. group. The inherent enhancement resolution of Fourier self-deconvolution and derivatives in Fourier Space have permitted resolution of the characteristic "amide I" bands of the β-lactam ring. The ν(CO) band splitting in the "amide I" region is due to solvent and ring substitution influences on amide resonance and not to H-bonding association. Simultaneous application of both apparent resolution enhancement procedures has allowed us to identify true bands and mathematical artifacts.

  8. Polarized IR reflectance spectra of the monoclinic single crystal K2Ni(SO4)2.6H2O: dispersion analysis, dielectric and optical properties.

    Science.gov (United States)

    Ivanovski, Vladimir; Mayerhöfer, Thomas G; Popp, Jürgen; Petrusevski, Vladimir M

    2008-02-01

    Polarized IR reflectance spectra of K2Ni(SO4)2.6H2O single crystal (belonging to the group of Tutton salts) were recorded at near-normal incidence. From the dispersion analysis performed on the spectra recorded from the ac crystal plane, mode parameters: transversal frequency, oscillator strength, attenuation constant and the orientation of the transition moment were determined. The polarized spectrum along the b crystallographic axis was also recorded and a dispersion analysis performed. Comparison between the spectroscopically obtained transition moment directions with those obtained from the structure data for various modes is discussed. All dielectric tensor component values were obtained for the whole mid-IR frequency range. Also, the real and the imaginary parts of the complex indexes of refraction for the waves with wave vector in the direction of the b crystallographic axis and in the ac plane (when the direction of the electric vector is oriented along the b axis) were found as functions of frequency.

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

    Science.gov (United States)

    Stock, D. J.; Peeters, E.

    2017-03-01

    We decompose the observed 7.7 μm 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 μm 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 μm) is linearly related to the UV-field intensity (log G 0). We find that this relationship does not hold for sources consisting of circumstellar material, which are known to have variable 7.7 μm spectral profiles.

  10. Intervening Mg II absorption systems from the SDSS DR12 quasar spectra

    Science.gov (United States)

    Raghunathan, Srinivasan; Clowes, Roger G.; Campusano, Luis E.; Söchting, Ilona K.; Graham, Matthew J.; Williger, Gerard M.

    2016-12-01

    We present the catalogue of the Mg II absorption systems detected at a high significance level using an automated search algorithm in the spectra of quasars from the 12th data release of the Sloan Digital Sky Survey. A total of 266,433 background quasars were searched for the presence of absorption systems in their spectra. The continuum modelling for the quasar spectra was performed using a mean filter. A pseudo-continuum derived using a median filter was used to trace the emission lines. The absorption system catalogue contains 39,694 Mg II systems detected at a 6.0, 3.0σ level respectively for the two lines of the doublet. The catalogue was constrained to an absorption line redshift of 0.35 ≤ z2796 ≤ 2.3. The rest-frame equivalent width of the λ2796 line ranges between 0.2 ≤ Wr ≤ 6.2 Å. Using Gaussian noise-only simulations, we estimate a false positive rate of 7.7 per cent in the catalogue. We measured the number density ∂N2796/∂z of Mg II absorbers and find evidence for steeper evolution of the systems with Wr ≥ 1.2 Å at low redshifts (z2796 ≤ 1.0), consistent with other earlier studies. A suite of null tests over the redshift range 0.5 ≤ z2796 ≤ 1.5 was used to study the presence of systematics and selection effects like the dependence of the number density evolution of the absorption systems on the properties of the background quasar spectra. The null tests do not indicate the presence of any selection effects in the absorption catalogue if the quasars with spectral signal-to-noise level less than 5.0 are removed. The resultant catalogue contains 36,981 absorption systems. The Mg II absorption catalogue is publicly available and can be downloaded from the link http://srini.ph.unimelb.edu.au/mgii.php.

  11. UNDERSTANDING THE MG II AND Hα SPECTRA IN A HIGHLY DYNAMICAL SOLAR PROMINENCE

    Energy Technology Data Exchange (ETDEWEB)

    Heinzel, P. [Astronomical Institute, The Czech Academy of Sciences, 25165 Ondřejov (Czech Republic); Schmieder, B.; Mein, N. [Observatoire de Paris, LESIA, UMR 8109 (CNRS), F-92195 Meudon (France); Gunár, S., E-mail: pheinzel@asu.cas.cz [School of Mathematics and Statistics, University of St Andrews, North Haugh, St Andrews KY 16 9SS (United Kingdom)

    2015-02-10

    Mg ii h and k and Hα spectra in a dynamical prominence have been obtained along the slit of the Interface Region Imaging Spectrograph (IRIS) and with the Meudon Multi-channel Subtractive Double Pass spectrograph on 2013 September 24, respectively. Single Mg ii line profiles are not much reversed, while at some positions along the IRIS slit the profiles show several discrete peaks that are Doppler-shifted. The intensity of these peaks is generally decreasing with their increasing Doppler shift. We interpret this unusual behavior as being due to the Doppler dimming effect. We discuss the possibility to interpret the unreversed single profiles by using a two-dimensional (2D) model of the entire prominence body with specific radiative boundary conditions. We have performed new 2D isothermal–isobaric modeling of both Hα and Mg ii lines and show the ability of such models to account for the line profile variations as observed. However, the Mg ii line-center intensities require the model with a temperature increase toward the prominence boundary. We show that even simple one-dimensional (1D) models with a prominence-to-corona transition region (PCTR) fit the observed Mg ii and Hα lines quite well, while the isothermal–isobaric models (1D or 2D) are inconsistent with simultaneous observations in the Mg ii h and k and Hα lines, meaning that the Hα line provides a strong additional constraint on the modeling. IRIS far-UV detection of the C ii lines in this prominence seems to provide a direct constraint on the PCTR part of the model.

  12. Measuring Galaxy Clustering and the Evolution of [C II] Mean Intensity with Far-IR Line Intensity Mapping during 0.5 < z < 1.5

    Science.gov (United States)

    Uzgil, Bade; Aguirre, James E.; Bradford, Charles; Lidz, Adam

    2016-01-01

    Infrared fine-structure emission lines from trace metals are powerful diagnostics of the interstellar medium in galaxies. We explore the possibility of studying the redshifted far-IR fine-structure line emission using the three-dimensional (3D) power spectra obtained with an imaging spectrometer. The intensity mapping approach measures the spatio-spectral fluctuations due to line emission from all galaxies, including those below the individual detection threshold. The technique provides 3D measurements of galaxy clustering and moments of the galaxy luminosity function. Furthermore, the linear portion of the power spectrum can be used to measure the total line emission intensity including all sources through cosmic time with redshift information naturally encoded. As a case study, we consider measurement of [C II] autocorrelation in the 0.5 < z < 1.5 epoch, where interloper lines are minimized, using far-IR/submillimeter balloon-borne and future space-borne instruments with moderate and high sensitivity, respectively. In this context, we compare the intensity mapping approach to blind galaxy surveys based on individual detections. We find that intensity mapping is nearly always the best way to obtain the total line emission because blind, wide-field galaxy surveys lack sufficient depth and deep pencil beams do not observe enough galaxies in the requisite luminosity and redshift bins. Also, intensity mapping is often the most efficient way to measure the power spectrum shape, depending on the details of the luminosity function and the telescope aperture.

  13. Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman, and Sum Frequency Generation Spectra of Ethanol.

    Science.gov (United States)

    Wang, Lin; Ishiyama, Tatsuya; Morita, Akihiro

    2017-09-14

    Using the flexible and polarizable model in the preceding paper, we performed comprehensive analysis of C-H stretching vibrations of ethanol and partially deuterated ones by molecular dynamics (MD) simulation. The overlapping band structures of the C-H stretching region including (i) methyl and methylene, (ii) the number of modes with Fermi resonances, and (iii) different trans/gauche conformers are disentangled by various analysis methods, such as isotope exchange, empirical potential parameter shift analysis, and separate calculations of conformers. The present analysis with MD simulation revealed unified assignment of infrared, Raman, and sum frequency generation (SFG) spectra. The analysis confirmed that the different conformers have significant influence on the assignment of CH2 vibrations. Band components and their signs in the imaginary χ((2)) spectra of SFG under various polarizations are also understood from the common assignment with the infrared and Raman spectra.

  14. Studies of the fast ion energy spectra in TJ-II

    Energy Technology Data Exchange (ETDEWEB)

    Bustos, A. [Laboratorio Nacional de Fusion, EURATOM-CIEMAT, 28040 Madrid (Spain); Max-Planck-Institut fur Plasmaphysik, EURATOM Association, 85748 Garching (Germany); Fontdecaba, J. M.; Arevalo, J. [Laboratorio Nacional de Fusion, EURATOM-CIEMAT, 28040 Madrid (Spain); Castejon, F.; Velasco, J. L. [Laboratorio Nacional de Fusion, EURATOM-CIEMAT, 28040 Madrid (Spain); Instituto de Biocomputacion y Fisica de los Sistemas Complejos (BIFI), Universidad de Zaragoza, 50018 Zaragoza (Spain); Tereshchenko, M. [Instituto de Biocomputacion y Fisica de los Sistemas Complejos (BIFI), Universidad de Zaragoza, 50018 Zaragoza (Spain)

    2013-02-15

    The dynamics of the neutral beam injection fast ions in the TJ-II stellarator is studied in this paper from both the theoretical and experimental points of view. The code Integrator of Stochastic Differential Equations for Plasmas (ISDEP) is used to estimate the fast ion distribution function in 3D:1D in real space and 2D in velocity space, considering the 3D structure of TJ-II, the electrostatic potential, non turbulent collisional transport, and charge exchange losses. The results of ISDEP are compared with the experimental data from the compact neutral particle analyzer, which measures the outgoing neutral flux spectra in the energy range E Element-Of (1-45) keV.

  15. On Spin Hamiltonian fits to Moessbauer spectra of high-spin Fe(II) porphyrinate systems

    Energy Technology Data Exchange (ETDEWEB)

    Schulz, Charles E., E-mail: cschulz@knox.edu [Knox College, Department of Physics (United States); Hu Chuanjiang, E-mail: scheidt.1@nd.edu; Scheidt, W. Robert [University of Notre Dame, Department of Chemistry and Biochemistry (United States)

    2006-06-15

    Fits to Moessbauer spectra of high-spin iron(II) porphyrinates have been applied to the Fe(II) model compounds octaethylporphyrin(1,2-dimethylimidazole) and tetra-paramethoxyporphyrin(1,2-dimethylimidazole). Moessbauer spectra have been measured on these compounds at 4.2 K in large applied fields. Spin Hamiltonians were used for fitting both the electronic and nuclear interactions. The fits are done by adjusting the Hamiltonian parameters to simultaneously minimize the total {chi}{sup 2} for three different applied fields. In order to get best fits, the EFG tensor need to be rotated relative to the ZFS tensor. A comparative sensitivity analysis of their Spin Hamiltonian parameters has also been done on the ZFS parameters D, and the EFG asymmetry parameter {eta}. The best fits suggest that both systems definitely have a negative quadrupole splitting, and that largest EFG component is tilted far from the z-axis of the ZFS tensor, which is likely to be near the heme normal.

  16. Theoretical NH{_3} Spectra in 5800-7000 CM-1 Region and CO{_2} IR Intensity: Updates

    Science.gov (United States)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.; Sung, Keeyoon; Brown, Linda R.; Tashkun, Sergey A.

    2012-06-01

    Recently we have successfully applied the "Best Theory + High-resolution Experimental Data" strategy to NH{_3} and CO{_2}. The essential strategy is to refine a high quality, purely ab initio potential energy surface (PES) with reliable high resolution experimental data, so the IR line lists computed on the refined PES and dipole moment surface (DMS) can go beyond simple data reproduction. The goal is to make reliable predictions for higher J/K/energy rovibrational transitions with similar accuracies, i.e. 0.01-0.03 cm-1. The reliability and accuracy of data included in the refinement largely determines the quality of predictions and the ultimate merit of our work. With recent 14NH{_3} experiments in 5800 - 7000 cm-1, the effective coverage (with 0.01-0.03 cm-1 accuracy) of our NH{_3} PES has extended to this complex spectral region. Excellent agreement between current experiment analysis and our primitive HSL-3 PES refinement will be presented, and source of discrepancies will be discussed. The synergy between the experiments and theory is of great value. For CO{_2}, we have updated the theoretical IR intensity of the 12C16O{_2} line list with a more reliable DMS, then carried out very detailed comparisons with both pure experimental data and HITRAN/CDSD models. Results suggest that our line lists should be useful for the astronomical or earth-based detection of CO{_2} isotopologues. X. Huang, D.W. Schwenke, and T.J. Lee, J. Chem. Phys. 129, 214304 (2008); J. Chem. Phys. 134, 044320/044321 (2011). X. Huang, D.W. Schwenke, S.A. Tashkun, and T.J. Lee J. Chem. Phys. 136, submitted (2012).

  17. Quantum Chemical Studies on the Prediction of Structures, Charge Distributions and Vibrational Spectra of Some Ni(II), Zn(II), and Cd(II) Iodide Complexes

    Science.gov (United States)

    Bardakci, Tayyibe; Kumru, Mustafa; Altun, Ahmet

    2016-06-01

    Transition metal complexes play an important role in coordination chemistry as well as in the formation of metal-based drugs. In order to obtain accurate results for studying these type of complexes quantum chemical studies are performed and especially density functional theory (DFT) has become a promising choice. This talk represents molecular structures, charge distributions and vibrational analysis of Ni(II), Zn(II), and Cd(II) iodide complexes of p-toluidine and m-toluidine by means of DFT. Stable structures of the ligands and the related complexes have been obtained in the gas phase at B3LYP/def2-TZVP level and calculations predict Ni(II) complexes as distorted polymeric octahedral whereas Zn(II) and Cd(II) complexes as distorted tetrahedral geometries. Charge distribution analysis have been performed by means of Mulliken, NBO and APT methods and physically most meaningful method for our compounds is explained. Vibrational spectra of the title compounds are computed from the optimized geometries and theoretical frequencies are compared with the previously obtained experimental data. Since coordination occurs via nitrogen atoms of the free ligands, N-H stretching bands of the ligands are shifted towards lower wavenumbers in the complexes whereas NH_2 wagging and twisting vibrations are shifted towards higher wavenumbers.

  18. 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))

    Science.gov (United States)

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

    2015-12-01

    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.

  19. Ab initio calculation of X-ray emission and IR spectra of the hydrofullerene C 60H 36

    Science.gov (United States)

    Bulusheva, L. G.; Okotrub, A. V.; Antich, A. V.; Lobach, A. S.

    2001-05-01

    Two isomers of the hydrofullerene C 60H 36 with T and D3 d symmetry were calculated using ab initio Hartree-Fock self-consistent field (HF-SCF). The T symmetry isomer in which the benzenoid rings occupy tetrahedral positions is predicted to be lower in energy than the other considered isomer. Simulated CK α spectra of the isomers were compared with the X-ray fluorescence spectrum of the hydrofullerene C 60H 36 prepared by the transfer hydrogenation method. The short-wave maximum intensity of the CK α spectrum of C 60H 36 was shown to be sensitive to the number of π electrons in the high-occupied levels of the molecule. Although the theoretical spectra are similar in appearance, the T isomer seems to be in better accordance with the experiment. Furthermore, the computed infrared frequencies and intensities for this isomer were found to correlate well with features in the measured spectrum of C 60H 36. The most intense peak in the low-frequency spectral region was shown to correspond to the skeletal vibrations of the benzenoid rings.

  20. Ultraviolet emission lines of Si II in cool star and solar spectra

    CERN Document Server

    Laha, Sibasish; ferland, Gary J; Ramsbottom, Catherine A; Aggarwal, Kanti M; Ayres, Thomas R; Chatzikos, Marios; van Hoof, Peter A M; Williams, Robin J R

    2015-01-01

    Recent atomic physics calculations for Si II are employed within the Cloudy modelling code to analyse Hubble Space Telescope (HST) STIS ultraviolet spectra of three cool stars, Beta-Geminorum, Alpha-Centauri A and B, as well as previously published HST/GHRS observations of Alpha-Tau, plus solar quiet Sun data from the High Resolution Telescope and Spectrograph. Discrepancies found previously between theory and observation for line intensity ratios involving the 3s$^{2}$3p $^{2}$P$_{J}$--3s3p$^{2}$ $^{4}$P$_{J^{\\prime}}$ intercombination multiplet of Si II at 2335 Angs are significantly reduced, as are those for ratios containing the 3s$^{2}$3p $^{2}$P$_{J}$--3s3p$^{2}$ $^{2}$D$_{J^{\\prime}}$ transitions at 1816 Angs. This is primarily due to the effect of the new Si II transition probabilities. However, these atomic data are not only very different from previous calculations, but also show large disagreements with measurements, specifically those of Calamai et. al. (1993) for the intercombination lines. New m...

  1. Demonstration of on-sky calibration of astronomical spectra using a 25 GHz near-IR laser frequency comb.

    Science.gov (United States)

    Ycas, Gabriel G; Quinlan, Franklyn; Diddams, Scott A; Osterman, Steve; Mahadevan, Suvrath; Redman, Stephen; Terrien, Ryan; Ramsey, Lawrence; Bender, Chad F; Botzer, Brandon; Sigurdsson, Steinn

    2012-03-12

    We describe and characterize a 25 GHz laser frequency comb based on a cavity-filtered erbium fiber mode-locked laser. The comb provides a uniform array of optical frequencies spanning 1450 nm to 1700 nm, and is stabilized by use of a global positioning system referenced atomic clock. This comb was deployed at the 9.2 m Hobby-Eberly telescope at the McDonald Observatory where it was used as a radial velocity calibration source for the fiber-fed Pathfinder near-infrared spectrograph. Stellar targets were observed in three echelle orders over four nights, and radial velocity precision of ∼10 m/s (∼6 MHz) was achieved from the comb-calibrated spectra.

  2. Demonstration of On-Sky Calibration of Astronomical Spectra using a 25 GHz near-IR Laser Frequency Comb

    CERN Document Server

    Ycas, Gabriel G; Diddams, Scott A; Osterman, Steve; Mahadevan, Suvrath; Redman, Stephen; Terrien, Ryan; Ramsey, Lawrence; Bender, Chad F; Botzer, Brandon; Sigurdsson, Steinn

    2012-01-01

    We describe and characterize a 25 GHz laser frequency comb based on a cavity-filtered erbium fiber mode-locked laser. The comb provides a uniform array of optical frequencies spanning 1450 nm to 1700 nm, and is stabilized by use of a global positioning system referenced atomic clock. This comb was deployed at the 9.2 m Hobby-Eberly telescope at the McDonald Observatory where it was used as a radial velocity calibration source for the fiber-fed Pathfinder near-infrared spectrograph. Stellar targets were observed in three echelle orders over four nights, and radial velocity precision of ~10 m/s (~6 MHz) was achieved from the comb-calibrated spectra.

  3. Density functional theory study, FT-IR and FT-Raman spectra and SQM force field calculation for vibrational analysis of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-one.

    Science.gov (United States)

    Joseph, Lynnette; Sajan, D; Chaitanya, K; Devarajegowda, H C; Isac, Jayakumary

    2013-10-01

    FT-IR and FT-Raman spectra of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-one were recorded and analyzed in the solid phase. The optimized molecular geometry and vibrational wavenumbers have also been calculated in optimized structure by using DFT method. Scaled quantum mechanical force fields have also been used to calculate potential energy distributions in order to make conspicuous vibrational assignments. The red shifting of the O-H stretching wavenumber is due to the formation of O-H···O intermolecular hydrogen bonding. The lowering and splitting of the carbonyl stretching vibrational modes is assigned to the intermolecular association based on C=O···H type hydrogen bonding in the molecule. Chemical interpretation of hyperconjugative interactions was done by natural bond orbital analysis.

  4. Palagonitic Mars from Rock Rinds to Dust: Evidence from Visible, Near-IR, and Thermal Emission Spectra of Poorly Crystalline Materials

    Science.gov (United States)

    Morris, R. V.; Graff, T. G.; Mertzman, S. A.; Lane, M. D.; Christensen, P. R.

    2003-01-01

    Visible and near-IR (VNIR) spectral data for Martian bright regions are characterized by a general shape consisting of a ferric absorption edge extending from about 400 to 750 nm and relatively constant reflectivity extending from about 750 nm to beyond 2000 nm . Among terrestrial geologic materials, the best spectral analogues are certain palagonic tephras from Mauna Kea Volcano (Hawaii). By definition, palagonite is a yellow or orange isotropic mineraloid formed by hydration and devitrification of basaltic glass. The ferric pigment in palagonite is nanometer-sized ferric oxide particles (np-Ox) dispersed throughout the hydrated basaltic glass matrix. The hydration state of the np-Ox particles is not known, and the best Martian spectral analogues contain allophane-like materials and not crystalline phyllosilicates. We show here that laboratory VNIR and TES spectra of palagonitic alteration rinds developed on basaltic rocks are spectral endmembers that provide a consistent explanation for both VNIR and TES data of Martian dark regions.

  5. Synchrotron-based Fourier transform spectra of the ν23 and ν24 IR bands of hexamethylenetetramine C6N4H12

    Science.gov (United States)

    Pirali, O.; Boudon, V.

    2015-09-01

    Hexamethylenetetramine (HMT), C6N4H12 is a spherical top with nine IR-active modes. Because of its relevance for astrophysics, we recorded the absorption spectra in the full range of its fundamental bands. In total, we detected eight fundamental bands and recently published the rotational analysis of the four most intense bands (ν19,ν20,ν21,ν22) located in the 1000-1500 cm-1 range as a support for astronomical searches (Pirali et al., 2014). While the CH stretch modes are unresolved broad features, in this article we report the analysis of the two remaining fundamental bands exhibiting rotationally resolved structures: ν23 -GS and ν24 -GS located at about 820 cm-1 and 670 cm-1, respectively.

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

    Science.gov (United States)

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

    2015-01-01

    Here we present our recent studies of proton-irradiated and unirradiated ammonium hydrosulfide, NH4SH, a compound predicted to be an important tropospheric cloud component of Jupiter and other giant planets. We irradiated both crystalline and amorphous NH4SH at 10-160 K and used IR spectroscopy to observe and identify reaction products in the ice, specifically NH3 and long-chained sulfur-containing ions. Crystalline NH4SH was amorphized during irradiation at all temperatures studied with the rate being the fastest at the lowest temperatures. Irradiation of amorphous NH4SH at approximately 10-75 K showed that 60-80% of the NH4 + remained when equilibrium was reached, and that NH4SH destruction rates were relatively constant within this temperature range. Irradiations at higher temperatures produced different dose dependence and were accompanied by pressure outbursts that, in some cases, fractured the ice. The thermal stability of irradiated NH4SH was found to be greater than that of unirradiated NH4SH, suggesting that an irradiated giant-planet cloud precipitate can exist at temperatures and altitudes not previously considered.

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

    Science.gov (United States)

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

    2015-01-01

    Here we present our recent studies of proton-irradiated and unirradiated ammonium hydrosulfide, NH4SH, a compound predicted to be an important tropospheric cloud component of Jupiter and other giant planets. We irradiated both crystalline and amorphous NH4SH at 10-160 K and used IR spectroscopy to observe and identify reaction products in the ice, specifically NH3 and long-chained sulfur-containing ions. Crystalline NH4SH was amorphized during irradiation at all temperatures studied with the rate being the fastest at the lowest temperatures. Irradiation of amorphous NH4SH at approximately 10-75 K showed that 60-80% of the NH4 + remained when equilibrium was reached, and that NH4SH destruction rates were relatively constant within this temperature range. Irradiations at higher temperatures produced different dose dependence and were accompanied by pressure outbursts that, in some cases, fractured the ice. The thermal stability of irradiated NH4SH was found to be greater than that of unirradiated NH4SH, suggesting that an irradiated giant-planet cloud precipitate can exist at temperatures and altitudes not previously considered.

  8. Characterization and dating of blue ballpoint pen inks using principal component analysis of UV-Vis absorption spectra, IR spectroscopy, and HPTLC.

    Science.gov (United States)

    Senior, Samir; Hamed, Ezzat; Masoud, Mamdouh; Shehata, Eman

    2012-07-01

    The ink of pens and ink extracted from lines on white photocopier paper of 10 blue ballpoint pens were subjected to ultraviolet-visible (UV-Vis) spectroscopy, infrared (IR), and high-performance thin-layer liquid chromatography (HPTLC). The R(f) values and color tones of the bands separated by thin-layer chromatography (TLC) analysis used to classify the writing inks into three groups. The principal component analysis (PCA) investigates the pen responsible for a piece of writing, and how time affects spectroscopy of written ink. PCA can differentiate between pen ink and ink line indicates the influence of solvent extraction process on the results. The PCA loadings are useful in individualization of a questioned ink from a database. The PCA of ink lines extracted at different times can be used to estimate the time at which a questioned document was written. The results proved that the UV-Vis spectra are effective tool to separate blue ballpoint pen ink in most cases rather than IR and HPTLC.

  9. K band SINFONI spectra of two $z \\sim 5$ SMGs: upper limits to the un-obscured star formation from [O II] optical emission line searches

    CERN Document Server

    Couto, Guilherme S; López, Javier Piqueras; Storchi-Bergmann, Thaisa; Arribas, Santiago

    2016-01-01

    We present deep SINFONI K band integral field spectra of two submillimeter (SMG) galaxy systems: BR 1202-0725 and J1000+0234, at $z=4.69$ and $4.55$ respectively. Spectra extracted for each object in the two systems do not show any signature of the [O II]$\\lambda\\lambda$3726,29\\AA$\\,$ emission-lines, placing upper flux limits of $3.9$ and $2.5 \\times 10^{-18}\\,$${\\rm erg\\,s^{-1}\\,\\,cm^{-2} \\,}$ for BR 1202-0725 and J1000+0234, respectively. Using the relation between the star formation rate (SFR) and the luminosity of the [O II] doublet from Kennicutt (1998), we estimate unobscured SFR upper limits of $\\sim$ $10-15\\,\\rm M_\\odot\\,yr^{-1} \\,$ and $\\sim$ $30-40\\,\\rm M_\\odot\\,yr^{-1} \\,$ for the objects of the two systems, respectively. For the SMGs, these values are at least two orders of magnitude lower than those derived from SED and IR luminosities. The differences on the SFR values would correspond to internal extinction of, at least, $3.4 - 4.9$ and $2.1 - 3.6$ mag in the visual for BR 1202-0725 and J1000+0...

  10. Possible manifestation of proton disorder in δ-KIO 3·HIO 3 crystal in its IR spectra

    Science.gov (United States)

    Gavrilko, T.; Puchkovska, G.; Sekirin, I.; Engelen, B.; Panthöfer, M.; Baran, J.; Ratajzcak, H.

    2004-04-01

    For getting more information about the behavior of hydrogen atoms in partially occupied sites in δ-KIO 3·HIO 3, we have measured temperature-dependent infrared spectra of this crystal at 14-300 K in the spectral range of OH stretching and bending vibrations. It was found that ν(OH) band (centered at ˜2800 cm -1) has complicated profile which, at temperatures below 220 K, includes weak low-frequency satellites at its low-frequency slope. At 14 K, we have main peak ν(OH) at 2766, satellites at 2606, 2485, and 2387 cm -1, and strong 2 δ(OH) overtone peak at 2274 cm -1 enhanced due to Fermi resonance. At the same time, the low-frequency slope of δ(OH) band (centered at 1189 cm -1) shows equidistant satellites separated with period of approximately 25 cm -1. The observed features suggest anharmonic coupling between OH high-frequency vibrations and various low-frequency motions of the crystal lattice.

  11. Modeling of optical spectra of the light-harvesting CP29 antenna complex of photosystem II--part II.

    Science.gov (United States)

    Feng, Ximao; Kell, Adam; Pieper, Jörg; Jankowiak, Ryszard

    2013-06-01

    Until recently, it was believed that the CP29 protein from higher plant photosystem II (PSII) contains 8 chlorophylls (Chl's) per complex (Ahn et al. Science 2008, 320, 794-797; Bassi et al. Proc. Natl. Acad. Sci. U.S.A. 1999, 96, 10056-10061) in contrast to the 13 Chl's revealed by the recent X-ray structure (Pan et al. Nat. Struct. Mol. Biol. 2011, 18, 309-315). This disagreement presents a constraint on the interpretation of the underlying electronic structure of this complex. To shed more light on the interpretation of various experimental optical spectra discussed in the accompanying paper (part I, DOI 10.1021/jp4004328 ), we report here calculated low-temperature (5 K) absorption, fluorescence, hole-burned (HB), and 300 K circular dichroism (CD) spectra for CP29 complexes with a different number of pigments. We focus on excitonic structure and the nature of the low-energy state using modeling based on the X-ray structure of CP29 and Redfield theory. We show that the lowest energy state is mostly contributed to by a612, a611, and a615 Chl's. We suggest that in the previously studied CP29 complexes from spinach (Pieper et al. Photochem. Photobiol.2000, 71, 574-589) two Chl's could have been lost during the preparation/purification procedure, but it is unlikely that the spinach CP29 protein contains only eight Chl's, as suggested by the sequence homology-based study (Bassi et al. Proc. Natl. Acad. Sci. U.S.A.1999, 96, 10056-10061). The likely Chl's missing in wild-type (WT) CP29 complexes studied previously (Pieper et al. Photochem. Photobiol. 2000, 71, 574-589) include a615 and b607. This is why the nonresonant HB spectra shown in that reference were ~1 nm blue-shifted with the low-energy state mostly localized on about one Chl a (i.e., a612) molecule. Pigment composition of CP29 is discussed in the context of light-harvesting and excitation energy transfer.

  12. Reflectance Spectra of Synthetic Ortho- and Clinoenstatite in the UV, VIS, and IR for Comparison with Fe-poor Asteroids

    Science.gov (United States)

    Markus, Kathrin; Arnold, Gabriele; Hiesinger, Harald; Rohrbach, Arno

    2016-04-01

    Major rock forming minerals like pyroxenes are very common in the solar system and show characteristic absorption bands due to Fe2+ in the VIS and NIR [e.g., 1, 2]. The Fe-free endmember enstatite is also a common mineral on planetary surfaces like asteroids and probably Mercury [3] and a major constituent of meteorites like aubrites [4] and enstatite chondrites [5]. Reflectance spectra of these meteorites as well as the enstatite-rich or generally Fe-poor asteroids like the asteroidal targets of the Esa Rosetta mission (2867) Steins [6] and (21) Lutetia [7] are often featureless in the VIS and NIR lacking the absorption features associated with iron incorporated into the crystal structure of silicates. Fe-bearing orthopyroxenes show diagnostic absorption bands at ˜1 μm and ˜2 μm. While systematic changes in positions and depths of these bands with changes in Fe- and Ca-content of orthopyroxenes have been extensively studied [e.g., 2, 8], almost Fe-free enstatite is so far only spectroscopically investigated by [2]. For a better understanding of these Fe-poor bodies the availability of laboratory spectra of Fe-free silicates as analog materials are crucial but terrestrial samples of enstatite usually contain several mol% of FeO with pure enstatite being extremely rare. For easy availability of larger amounts of pure enstatite we developed a technique for synthesis of enstatite. These enstatite samples can be used as analog materials for laboratory studies for e.g. producing mixtures with other mineral samples. Enstatite has 3 stable polymorphs with clinoenstatite, orthoenstatite, and protoenstatite being stable at low (600° C), and high (>1000° C) temperatures [9]. Orthoenstatite and protoenstatite are orthorhombic, while clinoenstatite is monoclinic. Orthoenstatite is abundant in terrestrial rocks and in meteorites. Clinoenstatite is known from meteorites [5, 9]. Both polymorphs of enstatite therefore exist on the parent bodies of aubrites and enstatite

  13. Unravelling thermal emissivity spectra of the main minerals on Mercury's surface by comparison with ab initio calculated IR-HT vibrational frequencies

    Science.gov (United States)

    Stangarone, C.; Helbert, J.; Tribaudino, M.; Maturilli, A.; D'Amore, M.; Ferrari, S.; Prencipe, M.

    2015-12-01

    Spectral signatures of minerals are intimately related to the crystal structure; therefore they may represent a remote sensing model to determine surface composition of planetary bodies, by analysing their spectral reflectance and emission. However, one of the most critical point is data interpretation considering planetary surfaces, as Mercury, where the changes in spectral characteristics are induced by the high temperatures conditions (Helbert et al., 2013). The aim of this work is to interpret the experimental thermal emissivity spectra with an innovative approach: simulating IR spectra of the main mineral families that compose the surface of Mercury, focusing on pyroxenes (Sprague et al., 2002), both at room and high temperature, exploiting the accuracy of ab initio quantum mechanical calculations, by means of CRYSTAL14 code (Dovesi et al., 2014). The simulations will be compared with experimental emissivity measurements of planetary analogue samples at temperature up to 1000K, performed at Planetary Emissivity Laboratory (PEL) by Institute of Planetary Research (DLR, Berlin). Results will be useful to create a theoretical background to interpret HT-IR emissivity spectra that will be collected by the Mercury Radiometer and Thermal Infrared Spectrometer (MERTIS), a spectrometer developed by DLR that will be on board of the ESA BepiColombo Mercury Planetary Orbiter (MPO) scheduled for 2017. The goal is to point out the most interesting spectral features for a geological mapping of Mercury and other rocky bodies, simulating the environmental conditions of the inner planets of Solar System. Dovesi R., Saunders V. R., Roetti C., Orlando R., Zicovich-Wilson C. M., Pascale F., Civalleri B., Doll K., Harrison N. M., Bush I. J., D'Arco P., Llunell M., Causà M. & Noël Y. 2014. CRYSTAL14 User's Manual, University of Torino. Sprague, A. L., Emery, J. P., Donaldson, K. L., Russell, R. W., Lynch, D. K., & Mazuk, A. L. (2002). Mercury: Mid-infrared (3-13.5

  14. Impact of temperature field inhomogeneities on the retrieval of atmospheric species from MIPAS IR limb emission spectra

    Directory of Open Access Journals (Sweden)

    M. Kiefer

    2010-04-01

    Full Text Available We examine volume mixing ratios (vmr retrieved from limb emission spectra recorded with the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS. In level 2 (L2 data products of three different retrieval processors, which perform one dimensional (1-D retrievals, we find significant differences between species' profiles from ascending and descending orbit parts. The relative differences vary systematically with time of the year, latitude, and altitude. In the lower stratosphere their monthly means can reach maxima of 20% for CFC-11, CFC-12, HNO3, H2O, 10% for CH4 and N2O. Relative differences between monthly means of 1-D retrieval results and of the true atmospheric state can be expected to reach half of these percentage values, while relative differences in single vmr profiles might well exceed those numbers. Often there are no physical or chemical reasons for these differences, so they are an indicator for a problem in the data processing. The differences are generally largest at locations where the meridional temperature gradient of the atmosphere is strong. On the contrary, when performing the retrieval with a tomographic two dimensional (2-D retrieval, L2 products generally do not show these differences. This implies that inhomogeneities in the temperature field, and possibly in the species' fields, which are accounted for in the 2-D algorithm and not in standard 1-D processors, may cause significant deviations in the results. Inclusion of an externally given adequate temperature gradient in the forward model of a 1-D processor helps to reduce the observed differences. However, only the full tomographic approach is suitable to resolve the horizontal inhomogeneities. Implications for the use of the 1-D data, e.g. for validation, are discussed. The dependence of the ascending/descending differences on the observation strategy suggests that this problem is to be expected to affect in

  15. Synthesis, spectral (IR, UV-Vis and variable temperature NMR) characterization and crystal structure of (N-benzyl-N-furfuryldithicarbamato-S,S')(thiocyanato-N)(triphenylphosphine)nickel(II).

    Science.gov (United States)

    Valarmathi, P; Thirumaran, S; Sarmal, Lovely; Kant, Rajni

    2014-08-14

    Planar (N-benzyl-N-furfuryldithiocarbamato-S,S')(thiocyanato-N)(triphenylphospine)nickel(II), [Ni(bfdtc)(NCS)(PPh3)], (1) was prepared from bis(N-benzyl-N-furfuryldithiocarbamato-S,S')nickel(II), [Ni(bfdtc)2], (2) and characterized by elemental analysis, cyclic voltammetry, electronic, IR and variable temperature (1)H and (13)C NMR spectra. For complex 1, the thioureide vCN value is shifted to higher wavenumber compared to 2 and N(13)CS2 carbon signal observed for 1 is additionally shielded compared to the parent complex 2, suggesting increased strength of the thioureide bond due to the presence of the π-accepting phosphine. In the room temperature (13)C NMR spectrum of 1, two pseudo doublets are observed in the aliphatic region. Variable temperature (13)C NMR spectral studies suggest that the fast thiocyanate exchange appears to be responsible for the appearance of pseudo doublets. Single crystal X-ray structural analysis of 1 and 2 confirm the presence of four coordinated nickel in a distorted square planar arrangement with the NiS2PN and NiS4 chromophores, respectively. The NiS bonds are symmetric in 2 (2.1914(14) and 2.2073(13)Å). But significant asymmetry in NiS bond distances was observed in 1 (2.2202(8)Å and 2.1841Å). This observation clearly supports the less effective trans effect of SCN(-) over PPh3. Cyclic voltammetric studies revealed easier reduction of nickel(II) to nickel(I) in complex 1 compared to 2.

  16. Measuring galaxy clustering and the evolution of [C II] mean intensity with far-IR line intensity mapping during 0.5 < z < 1.5

    Energy Technology Data Exchange (ETDEWEB)

    Uzgil, B. D.; Aguirre, J. E.; Lidz, A. [University of Pennsylvania, Philadelphia, PA 19104 (United States); Bradford, C. M., E-mail: badeu@sas.upenn.edu [Jet Propulsion Laboratory, Pasadena, CA 91109 (United States)

    2014-10-01

    Infrared fine-structure emission lines from trace metals are powerful diagnostics of the interstellar medium in galaxies. We explore the possibility of studying the redshifted far-IR fine-structure line emission using the three-dimensional (3D) power spectra obtained with an imaging spectrometer. The intensity mapping approach measures the spatio-spectral fluctuations due to line emission from all galaxies, including those below the individual detection threshold. The technique provides 3D measurements of galaxy clustering and moments of the galaxy luminosity function. Furthermore, the linear portion of the power spectrum can be used to measure the total line emission intensity including all sources through cosmic time with redshift information naturally encoded. Total line emission, when compared to the total star formation activity and/or other line intensities, reveals evolution of the interstellar conditions of galaxies in aggregate. As a case study, we consider measurement of [C II] autocorrelation in the 0.5 < z < 1.5 epoch, where interloper lines are minimized, using far-IR/submillimeter balloon-borne and future space-borne instruments with moderate and high sensitivity, respectively. In this context, we compare the intensity mapping approach to blind galaxy surveys based on individual detections. We find that intensity mapping is nearly always the best way to obtain the total line emission because blind, wide-field galaxy surveys lack sufficient depth and deep pencil beams do not observe enough galaxies in the requisite luminosity and redshift bins. Also, intensity mapping is often the most efficient way to measure the power spectrum shape, depending on the details of the luminosity function and the telescope aperture.

  17. Detectability of planetary characteristics in disk-averaged spectra II: synthetic spectra and light-curves of earth.

    Science.gov (United States)

    Tinetti, Giovanna; Meadows, Victoria S; Crisp, David; Kiang, Nancy Y; Kahn, Brian H; Bosc, Emmanuel; Fishbein, Evan; Velusamy, Thangasamy; Turnbull, Margaret

    2006-12-01

    Spatially and spectrally resolved models were used to explore the observational sensitivity to changes in atmospheric and surface properties and the detectability of surface biosignatures in the globally averaged spectra and light-curves of the Earth. Compared with previous efforts to characterize the Earth using disk-averaged models, a more comprehensive and realistic treatment of the surface and atmosphere was taken into account here. Our results are presented as a function of viewing geometry and phases at both visible/near-infrared (0.5-1.7 microm) and mid-infrared (5-25 microm) wavelength ranges, applicable to the proposed NASA-Terrestrial Planet Finder visible coronagraph and mid-infrared interferometer and to the ESADarwin mission architectures. Clouds can change the thermal emission by as much as 50% compared with the cloud-free case and increase the visible albedo by up to 500% for completely overcast cases at the dichotomy phase. Depending on the observed phase and their distribution and type, clouds can also significantly alter the spectral shape. Moreover, clouds impact the detectability of surface biosignatures in the visible wavelength range. Modeling the disk-averaged sensitivity to the "red-edge," a distinctive spectral signature of vegetation, showed that Earth's land vegetation could be seen in disk-averaged spectra, even with cloud cover, when the signal was averaged over the daily time scale. We found that vegetation is more readily discriminated from clouds at dichotomy (50% illumination) rather than at full phase. The detectability of phytoplankton was also explored, but was found to be more difficult to detect in the disk-average than land vegetation.

  18. Raman and IR studies and DFT calculations of the vibrational spectra of 2,4-Dithiouracil and its cation and anion

    Science.gov (United States)

    Singh, R.; Yadav, R. A.

    2014-09-01

    Raman and FTIR spectra of solid 2,4-Dithiouracil (DTU) at room temperature have been recorded. DFT calculations were carried out to compute the optimized molecular geometries, GAPT charges and fundamental vibrational frequencies along with their corresponding IR intensities, Raman activities and depolarization ratios of the Raman bands for the neutral DTU molecule and its cation (DTU+) and anion (DTU-) using the Gaussian-03 software. Addition of one electron leads to increase in the atomic charges on the sites N1 and N3 and decrease in the atomic charges on the sites S8 and S10. Due to ionization of DTU molecule, the charge at the site C6 decreases in the cationic and anionic radicals of DTU as compared to its neutral species. As a result of anionic radicalization, the C5sbnd C6 bond length increases and loses its double bond character while the C4sbnd C5 bond length decreases. In the case of the DTU+ ion the IR and Raman band corresponding to the out-of-phase coupled Nsbnd H stretching mode is strongest amongst the three species. The anionic DTU radical is found to be the most stable. The two NH out-of-plane bending modes are found to originate due to out-of-phase and in-phase coupling of the two NH bonds in the anion and cation contrary to the case of the neutral DTU molecule in which the out-of-plane bending motions of the two NH bonds are not coupled.

  19. Binding water to a PEG-linked flexible bichromophore: IR spectra of diphenoxyethane-(H2O)n clusters, n = 2-4

    Science.gov (United States)

    Walsh, Patrick S.; Buchanan, Evan G.; Gord, Joseph R.; Zwier, Timothy S.

    2015-04-01

    The single-conformation infrared (IR) and ultraviolet (UV) spectroscopies of neutral 1,2-diphenoxyethane-(H2O)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 (C6H5-O-CH2-CH2-O-C6H5, 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 S1/S2 excited states of DPOE considered in the adjoining paper [P. S. Walsh et al., J. Chem. Phys. 142, 154304 (2015)].

  20. Binding water to a PEG-linked flexible bichromophore: IR spectra of diphenoxyethane-(H{sub 2}O){sub n} clusters, n = 2-4

    Energy Technology Data Exchange (ETDEWEB)

    Walsh, Patrick S.; Buchanan, Evan G.; Gord, Joseph R.; Zwier, Timothy S., E-mail: zwier@purdue.edu [Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907-2084 (United States)

    2015-04-21

    The single-conformation infrared (IR) and ultraviolet (UV) spectroscopies of neutral 1,2-diphenoxyethane-(H{sub 2}O){sub n} clusters with n = 2-4 (labeled henceforth as 1:n) have been studied in a molecular beam using a combination of resonant two-photon ionization, IR-UV holeburning, and resonant ion-dip infrared (RIDIR) spectroscopies. Ground state RIDIR spectra in the OH and CH stretch regions were used to provide firm assignments for the structures of the clusters by comparing the experimental spectra with the predictions of calculations carried out at the density functional M05-2X/6-31+G(d) level of theory. At all sizes in this range, the water molecules form water clusters in which all water molecules engage in a single H-bonded network. Selective binding to the tgt monomer conformer of 1,2-diphenoxyethane (C{sub 6}H{sub 5}-O-CH{sub 2}-CH{sub 2}-O-C{sub 6}H{sub 5}, DPOE) occurs, since this conformer provides a binding pocket in which the two ether oxygens and two phenyl ring π clouds can be involved in stabilizing the water cluster. The 1:2 cluster incorporates a water dimer “chain” bound to DPOE much as it is in the 1:1 complex [E. G. Buchanan et al., J. Phys. Chem. Lett. 4, 1644 (2013)], with primary attachment via a double-donor water that bridges the ether oxygen of one phenoxy group and the π cloud of the other. Two conformers of the 1:3 cluster are observed and characterized, one that extends the water chain to a third molecule (1:3 chain) and the other incorporating a water trimer cycle (1:3 cycle). A cyclic water structure is also observed for the 1:4 cluster. These structural characterizations provide a necessary foundation for studies of the perturbations imposed on the two close-lying S{sub 1}/S{sub 2} excited states of DPOE considered in the adjoining paper [P. S. Walsh et al., J. Chem. Phys. 142, 154304 (2015)].

  1. FE-SEM/EDS and μ-IR combined analysis of HED meteorites in relation to infrared spectra of Vesta-like asteroids

    Science.gov (United States)

    Ferrari, Marco; Dirri, Fabrizio; Palomba, Ernesto; Longobardo, Andrea; Rotundi, Alessandra

    2016-10-01

    Knowing the chemico-mineralogical composition of an extraterrestrial body is key to understanding its geological evolution. For this reason, remote-sensing instruments that can gather compositional data by using infrared spectroscopy are often part of the spacecraft missions. In order to acquire a fuller grasp of these data it is fundamental to compare them to analogue samples analysed by means of spectroscopy techniques.This study is focused on the Howardite-Eucrite-Diogenite meteorites (HEDs) [1] originated from the differentiated asteroid 4 Vesta [2]; this hypothesis was lately reinforced by the data provided by the Dawn mission [3].These meteorites consist of pyroxene basalts either brecciated or not (eucrites), brecciated orthopyroxenites (diogenites) and polymictic breccias of diogenites and eucrites originated by impacts on their parent body's surface (howardites).Here we report a FE-SEM/EDS and μ-IR spectroscopy combined study of three HED meteorite samples: 1) NWA 7159, a monomictic brecciated eucrite consisting of exolved orthopyroxene (Fs56.6-57.1 Wo2.0-1.9) and anorthite with accessory silica polymorph and ilmenite; 2) NWA 7490 a diogenite with a cumulate texture dominated by orthopyroxene (Fs24.1-26 Wo3.4-4.6), with Ca-plagioclase, minor olivine and chromite and troilite as accessory minerals; 3) NWA 2698, an howardite with eucritic pyroxene (Fs45-40 Wo7-20).The FE-SEM backscattered images coupled with the EDS maps gives information on the morphology (e.g. grain size and texture) and chemistry of the three samples. The μ-IR spectrometer provides reflectance spectra of the selected features of interest and spectral maps of larger areas. With the combined analyses we obtained a comprehensive mineralogical framework for the three HED samples. It was proven that the mineralogical heterogeneity of the HED meteorites is consistent with the spectroscopic diversity seen on Vesta [4], thus this study helps in better constraining and characterising the

  2. Correlation between UV-VIS spectra and the structure of Cu(II complexes with hydrogenated dextran in alkaline solutions

    Directory of Open Access Journals (Sweden)

    Nikolić Goran S.

    2005-01-01

    Full Text Available UV-VIS spectrophotometric investigations of Cu(II complexes with hydroge-nated dextran showed that the complexation of Cu(II-ions began at pH > 7. The formation of Cu(II complexes with dextran monomer units was observed at pH 7-12. With further increase in solution pH > 12, the Cu(II-dextran complex decomposed to Cu(OH42~-ions and dextran. With increasing solution pH the absorption maximum of complex solutions increased and shifted to shorter wavelength (hypsochromic shift compared with uncomplexed Cu(II. The UV spectra displayed bathochromic shifts. The changes of UV-VIS spectra with increasing in solution pH confirmed the formation of different kinds of complex species. The correlation between the results of UV-VIS spectrophotometry and the central metal ionligand coordination predicted that the copper binding within the complex depended on the pH and participation H2O molecules. Dextran complexes with Cu(II were formed by the displacement of water molecules from the coordination sphere of copper by OH groups. The analysis indicated that the Cu(II center was coordinated to two glucopyranose units of dextran. The spectrophotometric parameters of the investigated complexes were characteristic of a Cu(II-ion in a square-planar or tetragon ally distorted octahedral coordination.

  3. A combined experimental and theoretical studies on FT-IR, FT-Raman and UV-vis spectra of 2-chloro-3-quinolinecarboxaldehyde.

    Science.gov (United States)

    Prasad, M V S; Udaya Sri, N; Veeraiah, V

    2015-09-05

    In the present study, the FT-IR and FT-Raman spectra of 2-chloro-3-quinolinecarboxaldehyde (2Cl3QC) have been recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The fundamental modes of vibrational frequencies of 2Cl3QC are assigned. Theoretical information on the optimized geometry, harmonic vibrational frequencies, infrared and Raman intensities were obtained by means of density functional theory (DFT) gradient calculations with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. The vibrational frequencies which were determined experimentally from the spectral data are compared with those obtained theoretically from DFT calculations. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors. The infrared and Raman spectra were also predicted from the calculated intensities. Thermodynamic properties like entropy, heat capacity, zero point energy, have been calculated for the molecule. The predicted first hyperpolarizability also shows that the molecule might have a reasonably good non-linear optical (NLO) behavior. The calculated HOMO-LUMO energy gap reveals that charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization have been analyzed using natural bond orbitals (NBO) analysis. The results show that charge in electron density (ED) in the π(∗) antibonding orbitals and E((2)) energies confirms the occurrence of ICT (intra-molecular charge transfer) within the molecule. UV-visible spectrum of the title molecule has also been calculated using TD-DFT/CAM-B3LYP/6-31G(d,p) method. The calculated energy and oscillator strength almost exactly reproduces reported experimental data.

  4. FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures).

    Science.gov (United States)

    Sas, E B; Kose, E; Kurt, M; Karabacak, M

    2015-02-25

    In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. The (1)H, (13)C and DEPT nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The UV-Vis absorption spectrum of 5Br2EPBA is saved in the range of 200-400 nm in ethanol and water. The following theoretical calculations for monomeric and dimeric structures are supported by experimental results. The molecular geometry and vibrational frequencies in the ground state are calculated by using DFT methods with 6-31G(d,p) and 6-311G(d,p) basis sets. There are four conformers for the present molecule. The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form. The complete assignments are performed on the basis of the total energy distribution (TED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method in parallel quantum solutions (PQS) program. The (1)H and (13)C NMR chemical shifts of 5Br2EPBA molecule are calculated by using the Gauge Invariant Atomic Orbital (GIAO) method in DMSO and gas phase for monomer and dimer structures of the most stable conformer. Moreover, electronic properties, such as the HOMO and LUMO energies (by TD-DFT and CIS methods) and molecular electrostatic potential surface (MEPs) are investigated. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization is analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) properties and thermodynamic features are presented. All calculated results are compared with the experimental data of the title molecule. The correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the title molecule.

  5. Investigation of the Changes in Surface Area and FT-IR Spectra of Activated Carbons Obtained from Hazelnut Shells by Physicochemical Treatment Methods

    Directory of Open Access Journals (Sweden)

    Aziz Şencan

    2015-01-01

    Full Text Available In this study, raw hazelnut shells were used to obtain charcoal by pyrolysis at 250°C. The obtained material was subjected to physical, chemical, and physicochemical treatment methods to obtain activated carbons (ACs. Effect of the treatment procedures was determined by measuring the surface area of the produced ACs. In addition, changes in the functional groups of the obtained ACs during these treatments were determined with the Fourier transform infrared spectroscopy (FT-IR. To determine the most effective chemical agent, the charcoal samples were examined for Pb(II adsorption from aqueous solutions under different pH conditions of 4 to 6. According to the results, the most effective chemical agent was determined as Ca(OCl2. Effect of microwave and ultrasound treatments was also examined during Pb(II adsorption by the chemically treated AC. The results showed that chemical treatment with Ca(OCl2, microwave treatment for 5 minutes, ultrasound treatment for 20 minutes, and pyrolysis at 700°C together were the most suitable combination enhancing the surface area of the adsorbent. This combination increased the surface area and the adsorption capacity of the adsorbent by 202 and 4.76 times, respectively, when compared to those of the raw hazelnut shell.

  6. H, He-like recombination spectra II: l-changing collisions for He Rydberg states

    Science.gov (United States)

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

    2016-09-01

    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% 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 (1964) 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. (2012). We show that the l-changing rate coefficients from the different theoretical approaches lead to differences of ˜10% in He I emissivities in simulations of H II regions using spectral code Cloudy.

  7. H-, He-like recombination spectra - II. l-changing collisions for He Rydberg states

    Science.gov (United States)

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

    2017-01-01

    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 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.

  8. FT-IR, FT-Raman, UV/Vis spectra and fluorescence imaging studies on 2-(bromoacetyl)benzo(b)furan by ab initio DFT calculations.

    Science.gov (United States)

    Veeraiah, A

    2015-08-05

    The vibrational and electronic properties of 2-(bromoacetyl)benzo(b)furan have been studied in the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-31G(d,p) basis set. The theoretically calculated optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yield good agreement between the observed and calculated values. The complete assignments of fundamental modes were performed on the basis of the potential energy distribution (PED). UV-visible spectrum of the compound was recorded in the region 300-600 nm and compared with the theoretical spectrum obtained from SAC-CI calculations. A good agreement is observed between the experimental and theoretical spectra. Fluorescence microscopic imaging studies proved that the compound can be used as one of the potential light sources in the yellow region with suitable excitation. Further, the predicted electronic transitions between the MOs 47→64, 52→62, 56→65, 56→72, 56→77 of the compound show a strong line at 569.8 nm. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. Two Novel μ-Oxo Diiron(Ⅲ) Schiff Base Complexes: X-ray Diffraction Analyses, IR, UV-Vis, CD spectra, Magnetic Susceptibility and Electrochemistry

    Institute of Scientific and Technical Information of China (English)

    阮文娟; 胡国航; 王树军; 田建华; 王庆伦; 朱志昂

    2005-01-01

    The novel μ-oxo diiron(Ⅲ) Schiff base complexes, {[Fe(tbusalphn)]2(μ-O)} (1) [tbusalphn=N,N'-o-pheny-lenebis(3,5-di-tert-butylsalicylideneiminato)] and { [Fe(R,R-salchxn)]2(μ-O)} (2) [R,R-salchxn=N,N'-R,R-cyclo-hexanebis(salicylideneiminato)] have been synthesized and characterized by elemental analyses, spectroscopy,magnetic susceptibility, electrochemical measurements and X-ray diffraction techniques. X-my analyses revealed that the complex 1-CH3OH has nearly linear Fe-O-Fe angle of 176.5(2)° due to their steric crowding of ligands owing bulky substitute group, while fairly bent Fe-O-Fe angle was allowed by the reduced steric crowding of the ligands in 2-CaH6N2-0.5C2H5OH [149.6(1)°]. FT-IR, UV-Vis, CD spectra, magnetic susceptibility and cyclic voltammogram (CV) of complexes 1 and 2 have been further investigated.

  10. 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

    1999-01-01

    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...

  11. A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation.

    Science.gov (United States)

    Godtliebsen, Ian H; Christiansen, Ove

    2013-07-07

    We describe new methods for the calculation of IR and Raman spectra using vibrational response theory. Using damped linear response functions that incorporate a Lorentzian line-shape function from the outset, it is shown how the calculation of Raman spectra can be carried out through the calculation of a set of vibrational response functions in the same manner as described previously for IR spectra. The necessary set of response functions can be calculated for both vibrational coupled cluster (VCC) and vibrational configuration interaction (VCI) anharmonic vibrational wave-functions. For the efficient and simultaneous calculation of the full set of necessary response functions, a non-hermitian band Lanczos algorithm is implemented for VCC, and a hermitian band Lanczos algorithm is implemented for VCI. It is shown that the simultaneous calculation of several response functions is often advantageous. Sample calculations are presented for pyridine and the complex between pyridine and the silver cation.

  12. Structures and vibrational spectra of the N-benzoyl N‧-dialkylthiourea derivative and their complexes with Hg(II)

    Science.gov (United States)

    Weiqun, Zhou; Wen, Yang; Lihua, Qiu; Yong, Zhang; Zhengfeng, Yu

    2005-07-01

    The complex Hg (MTCB) 2 (MTCB= N-(morpholinothiocarbonyl) benzamide) and Hg (PTCB) 2 (PTCB= N-(piperidylthiocarbonyl) benzamide) have been synthesized and characterized by elemental analysis, FT-IR, FT-Raman spectra and NMR methods. The complex, Hg (MTCB) 2, crystallizes in the triclinic space group P1¯, with Z=2. Unit cell parameters, a=10.3621(11) Å, b=11.5738(11) Å, c=12.7722(7) Å, α=64.493(8)°, β=66.132(8)°, γ=85.811(11)°, V=1254.7(2) Å 3. The FT-Infrared and FT-Raman spectra were used in study of the structures of MTCB, PTCB and their complexes with mercury cation, which were agreement with the result of X-ray diffraction.

  13. Variability of the SiII 6347 Å and 6371 Å Lines in the Spectra of HD 200775

    Science.gov (United States)

    Bisyarina, A.; Sobolev, A.; Gorda, S.

    2017-06-01

    We report the variability of SiII 6347 Å and SiII 6371 Å emission lines in the spectra of Herbig Be star HD 200775. The star displays changes in the line velocities which correspond to the binary system with the orbital period about 3.7 years. Analysis of the SiII lines was performed on the basis of the newly-obtained and archive optical spectral data over about 20-year time interval. The 1.2-m telescope of Kourovka Astronomical Observatory of the Ural Federal University was used to obtain the new data. The most significant changes in the line profiles occur in three velocity ranges (-50-0 km/s, 0- 40 km/s and 40-150 km/s). The variability in the SiII emission lines correlates with the orbital period.

  14. Strongly Variable z=1.48 MgII and FeII Absorption in the Spectra of z=4.05 GRB 060206

    CERN Document Server

    Hao, H; Dobrzycki, A; Matheson, T; Bentz, M C; Kuraszkiewicz, J; Garnavich, P M; Howk, J C; Calkins, M L; Worthey, G; Modjaz, M; Serven, J

    2006-01-01

    We report on the discovery of strongly variable MgII and FeII absorption lines seen at z=1.48 in the spectra of the z=4.05 GRB 060206 obtained between 4.13 to 7.63 hours after the burst. In particular, the FeII line equivalent width (EW) decayed rapidly from 1.72+-0.25 AA to 0.28+-0.21 AA, only to increase to 0.96+-0.21 AA in a later date spectrum. The MgII doublet shows even more complicated evolution: the weaker line of the doublet drops from 2.05+-0.25 AA to 0.92+-0.32 AA, but then more than doubles to 2.47+-0.41 AA in later data. The ratio of the EWs for the MgII doublet is also variable, being closer to 1:1 (saturated regime) when the lines are stronger and becoming closer to 2:1 (unsaturated regime) when the lines are weaker, consistent with expectations based on atomic physics. We have investigated and rejected the possibility of any instrumental or atmospheric effects causing the observed strong variations. The possibility of variable intervening absorption in GRB spectra was recently predicted by Fra...

  15. SOFIA-EXES Mid-IR Observations of [Fe II] Emission from the Extended Atmosphere of Betelgeuse

    Science.gov (United States)

    Harper, G. M.; DeWitt, C.; Richter, M. J.; Greathouse, T. K.; Ryde, N.; Guinan, E. F.; O’Gorman, E.; Vacca, W. D.

    2017-02-01

    We present a NASA-DLR SOFIA-Echelon Cross Echelle Spectrograph (EXES) and NASA Infrared Telescope Facility-Texas Echelon Cross Echelle Spectrograph (TEXES) mid-IR R≃ {{50,000}} spectral study of forbidden Fe ii transitions in the early-type M supergiants, Betelgeuse (α Ori: M2 Iab) and Antares (α Sco: M1 Iab + B3 V). With EXES, we spectrally resolve the ground term [Fe ii] 25.99 μm (a{}6{D}J=7/2{--9/2}: {E}{up}=540 K) emission from Betelgeuse. We find a small centroid blueshift of 1.9 ± 0.4 {km} {{{s}}}-1 that is a significant fraction (20%) of the current epoch wind speed, with a FWHM of 14.3 ± 0.1 {km} {{{s}}}-1. The TEXES observations of [Fe ii] 17.94 μm (a{}4{F}J=7/2-9/2: {E}{up}={{3400}} K) show a broader FWHM of 19.1 ± 0.2 {km} {{{s}}}-1, consistent with previous observations, and a small redshift of 1.6 ± 0.6 {km} {{{s}}}-1 with respect to the adopted stellar center-of-mass velocity of {V}{CoM}=20.9+/- 0.3 {km} {{{s}}}-1. To produce [Fe ii] 25.99 μm blueshifts of 20% wind speed requires that the emission arises closer to the star than existing thermal models for α Ori’s circumstellar envelope predict. This implies a more rapid wind cooling to below 500 K within 10{R}* ({θ }* =44 mas, dist = 200 pc) of the star, where the wind has also reached a significant fraction of the maximum wind speed. The line width is consistent with the turbulence in the outflow being close to the hydrogen sound speed. EXES observations of [Fe ii] 22.90 μm (a{}4{D}J=5/2{--7/2}: {E}{up}={{11,700}} K) reveal no emission from either star. These findings confirm the dominance of cool plasma in the mixed region where hot chromospheric plasma emits copiously in the UV, and they also constrain the wind heating produced by the poorly understood mechanisms that drive stellar outflows from these low variability and weak-dust signature stars.

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

    Science.gov (United States)

    2015-08-27

    and Without Bi as a Surfactant ”, presented at 18th International MBE Conference, Flagstaff, AZ, September 8-12, 2014. 2. Z.-Y. Lin, X.-M. Shen, S...Applications”, The U.S. Workshop on the Physics and Chemistry of II-VI Materials, Seattle, November 27-29, 2012. 3. Y.-H. Zhang, “IR Detectors

  17. Techniques for Profile Binning and Analysis of Eigenvector Composite Spectra: Comparing Hbeta and MgII 2800 as Virial Estimators

    OpenAIRE

    Sulentic, Jack W.; Marziani, Paola; del Olmo, Ascension; Plauchu-Frayn, Ilse

    2013-01-01

    We review the basic techniques for extracting information about quasar structure and kinematics from the broad emission lines in quasars. We consider which lines can most effectively serve as virial estimators of black hole mass. At low redshift the Balmer lines,particularly broad H beta, are the lines of choice. For redshifts greater than 0.7 - 0.8 one can follow H beta into the IR windows or find an H beta surrogate. We explain why UV CIV 1549 is not a safe virial estimator and how MgII 280...

  18. Thiocyanate-free asymmetric ruthenium(II) dye sensitizers containing azole chromophores with near-IR light-harvesting capacity

    Science.gov (United States)

    Wu, Guohua; Kaneko, Ryuji; Islam, Ashraful; Zhang, Yaohong; Sugawa, Kosuke; Han, Liyuan; Shen, Qing; Bedja, Idriss; Gupta, Ravindra Kumar; Otsuki, Joe

    2016-11-01

    A new series of thiocyanate-free bis-tridentate Ru(II) complexes containing azole ligands as well as an organometallic Ru-C bond are synthesized, characterized, and evaluated in dye-sensitized solar cells (DSSCs). CF3-substituted pyrazolyl, CF3-substituted triazolyl, and tetrazolyl derivatives are employed as ligands in the three neutral complexes PYZ, TRZ, and TEZ dyes, respectively. Despite their different structures, all the three complexes exhibit similar absorption features and panchromatic absorption covering the visible and near-IR regions. By switching from a pyrazolyl via triazolyl to tetrazolyl moiety in the ligand, the photocurrent value, open-circuit voltage, and overall efficiency are increased accordingly under the same conditions. Among them, photon-to-current conversion efficiency (ƞ) of TEZ dye reaches the maximum of 6.44% with a short-circuit photocurrent density (Jsc) of 17.8 mA cm-2, an open-circuit photovoltage (Voc) of 0.54 V and fill factor (FF) of 0.67 under illumination of an AM1.5G solar simulator. TEZ dye shows a good long term light soaking stability and maintains up to more than 90% of the initial power conversion efficiency after 1000 h.

  19. A New Heteroleptic Biquinoline Ruthenium(II Sensitizer for Near-IR Sensitization of Nanocrystalline TiO2

    Directory of Open Access Journals (Sweden)

    Surya Prakash Singh

    2013-01-01

    Full Text Available Ruthenium(II complex containing cis-[Ru(H2dcbiq(L(NCS2], where H2dcbiq = 4,4′-dicarboxy-2,2′-biquinoline and L = 4,4′-di-tert-butyl-2-2′-dipyridyl coded as SPS-02, was synthesized and fully characterized. This complex showed appreciably broad absorption range. The new complex was used as photosensitizer in nanocrystalline TiO2 dye-sensitized solar cell application. cis-[Ru(H2dcbiq(L(NCS2] (SPS-02 achieved efficient sensitization of nanocrystalline TiO2 over the whole visible range, extending into the near-IR region (ca. 1000 nm with superior short-circuit photocurrent density ( = 9.13 mA cm−2 and conversion efficiency (η = 2.09% compared with complex cis-[Ru(H2dcbiq2(NCS2] (1 under an irradiation of full sunlight (100 mW cm−2.

  20. FTIR spectra and normal-mode analysis of a tetranuclear Manganese adamantane-like complex in two electrochemically prepared oxidation states: Relevance to the oxygen-evolving complex of Photosystem II

    Energy Technology Data Exchange (ETDEWEB)

    Visser, Hendrik; Dube, Christopher E.; Armstrong, William H.; Sauer, Kenneth; Yachandra, Vittal K.

    2002-03-19

    The IR spectra and normal-mode analysis of the adamantane-like compound [Mn4O6(bpea)4]n+ in two oxidation states, MnIV4 and MnIIIMnIV3, that are relevant to the oxygen-evolving complex of photosystem II are presented. Mn-O vibrational modes are identified with isotopic exchange, 16O->18O, of the mono-(mu)-oxo bridging atoms in the complex. IR spectra of the MnIIIMnIV3 species are obtained by electrochemical reduction of the MnIV4 species using a spectroelectrochemical cell, based on attenuated total reflection [Visser et al. Anal Chem 2001, 73, 4374-4378]. A novel method of subtraction is used to reduce background contributions from solvent and ligand modes, and the difference and double-difference spectra are used in identifying Mn-O bridging modes that are sensitive to oxidation state change. Two strong IR bands are observed for the MnIV4 species at 745 and 707 cm-1 and a weaker band at 510 cm-1. Upon reduction, the MnIIIMnIV3 species exhibits two strong IR bands at 745 and 680 cm-1, and several weaker bands are observed in the 510 - 425 cm-1 range. A normal mode analysis is performed to assign all the relevant bridging modes in the oxidized MnIV4 and reduced MnIIIMnIV3 species. The calculated force constants for the MnIV4 species are = 3.15 mdynAngstrom, = 0.55 mdyn/Angstrom, and = 0.20 mdyn/Angstrom. The force constants for the MnIIIMnIV3 species are = 3.10 mdyn/Angstrom, = 2.45 mdyn/Angstrom, = 0.40, and = 0.15 mdyn/Angstrom. This study provides insights for the identification of Mn-O modes in the IR spectra of the photosynthetic oxygen-evolving complex during its catalytic cycle.

  1. Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes.

    Science.gov (United States)

    Sundararajan, Mahesh; Ganyushin, Dmitry; Ye, Shengfa; Neese, Frank

    2009-08-14

    A newly developed multireference (MR) ab initio method for the calculation of magnetic circular dichroism (MCD) spectra was calibrated through the calculation of the ground- and excited state properties of seven high-spin (S = 3/2) Co(II) complexes. The MCD spectra were computed by the explicit treatment of spin-orbit coupled (SOC) and spin-spin coupled (SSC) N-electron states. For the complexes studied in this work, we found that the SOC is more important than the SSC for determining the ground state zero field splitting (ZFS). Our computed ZFS parameter D for the [Co(PPh(3))(2)Cl(2)] model complex is -17.6 cm(-1), which is reasonably close to the experimental value of -14.8 cm(-1). Generally, the computed absorption and MCD spectra are in fair agreement with experiment for all investigated complexes. Thus, reliable electronic structure and spectroscopic predictions for medium sized transition metal complexes are feasible on the basis of this methodology. This characterizes the presented method as a promising tool for MCD spectra interpretations of transition metal complexes in a variety of areas of chemistry and biology.

  2. Vibrational wave packet induced oscillations in two-dimensional electronic spectra. II. Theory

    CERN Document Server

    Mancal, Tomas; Milota, Franz; Lukes, Vladimir; Kauffmann, Harald F; Sperling, Jaroslaw

    2010-01-01

    We present a theory of vibrational modulation of two-dimensional coherent Fourier transformed electronic spectra. Based on an expansion of the system's energy gap correlation function in terms of Huang-Rhys factors, we explain the time-dependent oscillatory behavior of the absorptive and dispersive parts of two-dimensional spectra of a two-level electronic system, weakly coupled to intramolecular vibrational modes. The theory predicts oscillations in the relative amplitudes of the rephasing and non-rephasing parts of the two-dimensional spectra, and enables to analyze time dependent two-dimensional spectra in terms of simple elementary components whose line-shapes are dictated by the interaction of the system with the solvent only. The theory is applicable to both low and high energy (with respect to solvent induced line broadening) vibrations. The results of this paper enable to qualitatively explain experimental observations on low energy vibrations presented in the preceding paper [A. Nemeth et al, arXiv:1...

  3. Can Dynamics Be Responsible for the Complex Multipeak Infrared Spectra of NO Adsorbed to Copper(II) Sites in Zeolites?

    Science.gov (United States)

    Göltl, Florian; Sautet, Philippe; Hermans, Ive

    2015-06-26

    Copper-exchanged SSZ-13 is a very efficient material in the selective catalytic reduction of NO(x) using ammonia (deNO(x)-SCR) and characterizing the underlying distribution of copper sites in the material is of prime importance to understand its activity. The IR spectrum of NO adsorbed to divalent copper sites are modeled using ab initio molecular dynamics simulations. For most sites, complex multi-peak spectra induced by the thermal motion of the cation as well as the adsorbate are found. A finite temperature spectrum for a specific catalyst was constructed, which shows excellent agreement with previously reported data. Additionally these findings allow active and inactive species in deNO(x)-SCR to be identified. To the best of our knowledge, this is the first time such complex spectra for single molecules adsorbed to single active centers have been reported in heterogeneous catalysis, and we expect similar effects to be important in a large number of systems with mobile active centers.

  4. He(I) and He(II) Photoelectron Spectra of Some Mixed Sandwich Compounds of Titanium, Zirconium and Hafnium

    NARCIS (Netherlands)

    Andréa, R.R.; Oskam, A.; Bruin, P.; Teuben, J.H.

    1986-01-01

    The He(I) and He(II) photoelectron spectra are reported for two series of transition metal mixed sandwich complexes of general formula LaMLb (M = Ti, La = η5-C5H5, η5-CH3C5H4, η5-C5(CH3)5; M = Zr, Hf, La = η5-C5(CH3)5; Lb = η7-C7H7 (series I); M = Ti, La = η5-CH3C5H4, η5-C5(CH3)5; M = Zr, La =

  5. Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations.

    Science.gov (United States)

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

    2011-11-01

    FT-IR and FT-Raman (4000-100 cm(-1)) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational frequencies obtained by HF and DFT (LSDA/B3LYP/B3PW91) at 6-31G(d,p) and 6-311G(d,p) basis sets. The results of the calculations have been used to simulate IR and Raman spectra for the molecule that showed good agreement with the observed spectra. The potential energy distribution (PED) corresponding to each of the observed frequencies are calculated which confirms the reliability and precision of the assignment and analysis of the vibrational fundamentals modes. The oscillation of vibrational frequencies of butadiene due to the couple of methyl group is also discussed. A study on the electronic properties such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties of the title compound at different temperatures reveal the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H).

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

    Science.gov (United States)

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

    2009-03-01

    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.

  7. EChO spectra and stellar activity II. The case of dM stars

    CERN Document Server

    Scandariato, G

    2014-01-01

    EChO is a dedicated mission to investigate exoplanetary atmospheres. When extracting the planetary signal, one has to take care of the variability of the hosting star, which introduces spectral distortion that can be mistaken as planetary signal. Magnetic variability is a major deal in particular for M stars. To this purpose, assuming a one spot dominant model for the stellar photosphere, we develop a mixed observational-theoretical tool to extract the spot's parameters from the observed optical spectrum. This method relies on a robust library of spectral M templates, which we derive using the observed spectra of quiet M dwarfs in the SDSS database. Our procedure allows to correct the observed spectra for photospheric activity in most of the analyzed cases, reducing the spectral distortion down to the noise levels. Ongoing refinements of the template library and the algorithm will improve the efficiency of our algorithm.

  8. Modelling Solar Oscillation Power Spectra: II. Parametric Model of Spectral Lines Observed in Doppler Velocity Measurements

    CERN Document Server

    Vorontsov, Sergei V

    2013-01-01

    We describe a global parametric model for the observed power spectra of solar oscillations of intermediate and low degree. A physically motivated parameterization is used as a substitute for a direct description of mode excitation and damping as these mechanisms remain poorly understood. The model is targeted at the accurate fitting of power spectra coming from Doppler velocity measurements and uses an adaptive response function that accounts for both the vertical and horizontal components of the velocity field on the solar surface and for possible instrumental and observational distortions. The model is continuous in frequency, can easily be adapted to intensity measurements and extends naturally to the analysis of high-frequency pseudo modes (interference peaks at frequencies above the atmospheric acoustic cutoff).

  9. The Nuclear Region of Low Luminosity Flat Radio Spectrum Sources. II. Emission-Line Spectra

    CERN Document Server

    Gonçalves, A C

    2004-01-01

    We report on the spectroscopic study of 19 low luminosity Flat Radio Spectrum (LL FRS) sources selected from Marcha's et al. (1996) 200 mJy sample. In the optical, these objects are mainly dominated by the host galaxy starlight. After correcting the data for this effect, we obtain a new set of spectra clearly displaying weak emission lines; such features carry valuable information concerning the excitation mechanisms at work in the nuclear regions of LL FRS sources. We have used a special routine to model the spectra and assess the intensities and velocities of the emission lines; we have analyzed the results in terms of diagnostic diagrams. Our analysis shows that 79% of the studied objects harbour a Low Ionization Nuclear Emission-line Region (or LINER) whose contribution was swamped by the host galaxy starlight. The remaining objects display a higher ionization spectrum, more typical of Seyferts; due to the poor quality of the spectra, it was not possible to identify any possible large Balmer components. T...

  10. H2O in stellar atmospheres. II. ISO spectra of cool red giants and hydrostatic models

    Science.gov (United States)

    Aringer, B.; Kerschbaum, F.; Jörgensen, U. G.

    2002-12-01

    We present 26 ISO-SWS spectra taken from a sample of 13 M-type Semiregular, Lb and Mira variables and covering the wavelength range between 2.36 and 5 mu m at a medium resolution. All of the studied objects show intense water bands producing a deep absorption dip around 2.5 mu m. Features of CO, OH, SiO and CO2 are also visible. Using the new H2O linelist published in the first paper of this series and available opacity data for the other important molecules, we calculated a grid of hydrostatic MARCS atmospheres and the corresponding synthetic ISO-SWS spectra. Based on the comparison with these theoretical results the ISO observations can be divided into four classes. The first two groups include the spectra of the Semiregular (SRb) and Lb variables in our sample. For all of them the region between 2.36 and 4.2 mu m can be quite well reproduced by our hydrostatic models. Only the predicted SiO bands above 4 mu m are in some cases too strong which is due to known dynamical effects. Depending on the temperature (above or below 3000 K) of the atmosphere, which mainly determines the intensity of the water depression at 2.5 mu m, the spectra of the Semiregular and Lb variables fall into the first or second class. The third group consists of observations of Mira stars obtained around maximum light where the range between 2.36 and 4.2 mu m can be fitted with our MARCS models except for a strong emission bump appearing in the ISO-SWS data in the region of the SiO features and the slope very close to the short wavelength border. Finally, the last type of spectra corresponds to Mira variables during the phases around the minimum of their visual light curve. For this class the observed water absorption at 2.5 mu m is much more intense than in any hydrostatic atmosphere with a realistic choice of effective temperature and surface gravity. Thus, we conclude that dynamical models are needed to explain the ISO-SWS data of Mira stars. For all of the cooler objects from our sample

  11. NEW SOLVATOMORPH OF TETRAKIS(μ2-ACETATO-O,O'-BIS(ISONICOTINAMIDE-N-DI-COPPER(II: SYNTHESIS, IR, TGA AND X-RAY STUDY

    Directory of Open Access Journals (Sweden)

    Diana Chisca

    2015-12-01

    Full Text Available Dinucleartetracarboxylato-bridged copper(IIsolvato-morph [Cu2(OAc4(ina2] •2dmso was prepared and studied by IR spectroscopy, TGA analysis and single crystal X-ray method. Cu(II ions are bridged by four syn,syn-η1:η1:μ carboxylates, showing a paddle-wheel cage-type with a square-pyramidal geometry.

  12. Structural and chelation behaviors of new Ru(II), Pt(IV) and Ir(III) gatifloxacin drug complexes: Spectroscopic characterizations

    Science.gov (United States)

    Alghamdi, Mohammed T.; Alsibaai, A. A.; El-Shahawi, M. S.; Refat, Moamen S.

    2017-02-01

    The interaction between gatifloxacin drug (GAT) with some transition metals (Ru(III), Pt(IV) and Ir(III)) yield the complexes of formulas [Ru(GAT-NH4)(Cl)3(H2O)2], [Pt(GAT-NH4)2(Cl)4]·3H2O and [Ir(GAT-NH4)2(Cl)2(H2O)2]·Cl·2H2O at pH = 7-8. The composition of the GAT complexes was confirmed by elemental data. The IR frequencies reveal the coordination of the GAT with metal ions and the coordination mode of the sbnd N atom of 3-methylpiperazinyl moiety to metal. XRD pattern show isomorphism among the complexes with similar chelation behavior. Scanning electron microscope (SEM) and transmission electron microscopy (TEM) were used to identify the particle size of GAT complexes. The thermal data reveals that various steps of decomposition of the complexes to form their metal oxide as final product. The electronic spectra and the magnetic susceptibility values reveal that the coordination and geometry of Ru3+, Pt4+ and Ir3+ complexes possess distorted octahedral geometry with six number of coordination. Thermodynamic parameters (E*, ΔS*, ΔH* and ΔG*) were calculated from TG curves dependent on Coats-Redfern and Horowitz-Metzeger non-isothermal methods.

  13. Supernova 2014J at M82: II. Direct Analysis of Spectra Obtained with Isaac Newton and William Herschel Telescopes

    CERN Document Server

    Vallely, Patrick; Baron, E; Ruiz-Lapuente, Pilar; Dominguez, I; Galbany, Lluis; Hernandez, J I Gonzalez; Mendez, J; Hamuy, M; Lopez-Sanchez, A R; Catalan, S; Cooke, E; Farina, C; Genova-Santos, R; Karjalainen, R; Lietzen, H; McCormac, J; Riddick, F; Rubino-Martin, J A; Tudor, I Skillen V; Vaduvescu, O

    2015-01-01

    We analyze a time series of optical spectra of SN 2014J from almost two weeks prior to maximum to nearly four months after maximum. We perform our analysis using the SYNOW code, which is well suited to track the distribution of the ions with velocity in the ejecta. We show that almost all of the spectral features during the entire epoch can be identified with permitted transitions of the common ions found in normal SNe Ia in agreement with previous studies. We show that 2014J is a relatively normal SN Ia. At early times the spectral features are dominated by Si II, S II, Mg II, and Ca II. These ions persist to maximum light with the appearance of Na I and Mg I. At later times iron-group elements also appear, as expected in the stratified abundance model of the formation of normal type Ia SNe. We do not find significant spectroscopic evidence for oxygen, until 100 days after maximum light, which also indicates that there is not significant mixing of Ni56 to higher velocities. The +100 day identification of oxy...

  14. Quantitative Analysis of Similarity between IR Fingerprint Spectra of Niuhuang Jiedu Pilulae%牛黄解毒丸红外指纹图谱间相似度的定量分析

    Institute of Scientific and Technical Information of China (English)

    庞涛涛; 杜黎明

    2012-01-01

    Taking Niuhuang Jiedu Pilulae from different manufacturers and different batch numbers (same factory) as research objects, Fourier transform Infrared (FFIR) absorption spectra of powder were obtained. On the basis of detection data of traditional Chinese drug fingerprints, quantitative commentary and eomparision were carried out on the similarity of two spectra with three indices-coefficient of correlation, included angle cosine and coefficient of distance. The analysis result of IR spectra of Niuhuang Jiedu Pilulae was accordant with that of the experiments. The method supplied in this paper can satisfactorily reflect the similarity of different IR spectra, as well as other kind spectra with further implementation.%以不同厂家和同一厂家不同批号的牛黄解毒丸为研究对象,制备它们的粉末样品并做出傅立叶变换红外指纹图谱(FTIR).直接从中药指纹图谱的检测数据出发,采用相关系数、夹角余弦和距离系数对任意两张图谱间的相似度进行量化评价和比较.结果表明:红外图谱的相似度分析结果与实际情况相符.本文提出的方法可很好地反映红外图谱之间的相似程度,进一步完善后可用于其他类型的图谱分析.

  15. Synthesis, thermogravimetric analysis, infrared, electronic and mass spectra of Mn(II), Co(II) and Fe(III) norfloxacin complexes

    Science.gov (United States)

    Sadeek, Sadeek A.

    2005-10-01

    The interactions of manganese acetate, ferric chloride and cobalt sulphate with norfloxacin (NOR) in acetone or methanol were studied. The isolated solid complexes were characterized by elemental analysis, infrared, electronic, mass spectra and thermal analysis. The results support the formation of complexes of the formula [Fe(NOR) 3]Cl 3·12H 2O and [M(NOR) 2]X 2·8H 2O (M=Mn(II) or Co(II) and X=(CH 3COO -) or SO4-2). The infrared spectra of the isolated solid complexes suggested, indicated that NOR act as bidentate ligands through one of the oxygen atoms of the carboxylic group and the ring carbonyl oxygen atom. The interpretation, mathematical analysis and evaluation of kinetic parameters of thermogravimetric (TGA) and its differential (DTG), such as entropy of activation, pre-exponential factors, activation energy evaluated by using Coats-Redfern and Horowitz-Metzger equations for two complexes are carried out. General mechanisms describing the decomposition of the solid complexes are suggested.

  16. Infrared spectra of rubidium and cesium diaquatetrachloro-manganates. II. External vibrations of the water molecules

    Science.gov (United States)

    Stefov, Viktor; Šoptrajanov, Bojan; Petruševski, Vladimir

    1992-03-01

    Three bands of librational origin are found in the infrared spectra of Rb 2[MnCl 4 (H 2O) 2] and of its cesium analogue. On the basis of the behaviour on partial deuteration, the band having the lowest frequency can be attributed to a mode which is essentially rocking in character. The remaining two librations are the result of the partial mixing of the twisting and wagging modes. For the HDO molecules the out-of-plane ( oop) modes are mixed to a much higher degree, giving rise to modes which are best described as oop motions of the proton (H-motion) and the deuteron (D-motion) respectively.

  17. Spectroscopic studies of thiatri-, penta- and heptamethine cyanine dyes II. Infrared and resonance Raman spectra of thiatri-, penta- and heptamethine cyanine dyes

    Science.gov (United States)

    Fujimoto, Yasuhiko; Katayama, Norihisa; Ozaki, Yukihiro; Yasui, Shigeo; Iriyama, Keiji

    1992-11-01

    Infrared (IR) and resonance Raman (RR) spectra of thiatri-, penta- and heptamethine cyanine dyes in the solid state and in solution have been measured. Most of the intense bands observed in the 1600-1100 cm -1 region of the RR spectra may be assigned to totally symmetric stretching modes of the central conjugated system of the cyanines, while most of the strong IR bands in the 1600-1300 cm -1 region are probably due to antisymmetric stretching modes. The intense RR bands do not have their counterparts in the IR spectra and vice versa. A pseudo-mutual exclusion rule seems to be operative for the cyanine vibrational spectra in the 1600-1300 cm -1 region, indicating that the central conjugated systems of the cyanines have nearly symmetrical structure, i.e. the extended all-trans forms of the methine chains and the bond orders of 1.5 of the CC and CN bonds in both the solution and solid states. The IR spectra of 3-ethyl-2-[3-(3-ethyl-2-benzothiazolinylidene)-1-propenyl]benzothiazolium iodide (NK-76) and 3-ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium iodide (NK-126) change little between the solid and solution states while those of 3-octadecyl-2-[3-(3-octadecyl-2-benzothiazolinylidene)-1-propenyl]benzothiazolium iodide (NK-2560) and 3-octadecyl-2-[7-(3-octadecyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium perchlorate (NK-2861) alter significantly between the two states in the frequencies of bands due to the stretching modes of their central conjugated systems. The results suggest that the electronic states of the central conjugated systems of NK-2560 and NK-2861 undergo appreciable changes on going from the solid to the solution states.

  18. NLTE Analysis of High Resolution H-band Spectra. II. Neutral Magnesium

    CERN Document Server

    Zhang, Junbo; Pan, Kaike; Prieto, Carlos Allende; Liu, Chao

    2016-01-01

    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...

  19. Mass spectra in ${\\cal N}=1$ SQCD with additional colorless fields. Strong coupling regimes. II

    CERN Document Server

    Chernyak, Victor L

    2016-01-01

    This paper continues our studies in arXiV:1608.06452 [hep-th] of ${\\cal N}=1$ gauge theories in the strongly coupled regimes. We also consider here the ${\\cal N}=1$ SQCD-like theories with $SU(N_c)$ colors (and their Seiberg's dual), with $N_F$ flavors of light quarks and $N_F^2$ additional colorless flavored scalars $\\Phi^j_i$, but now with $N_F$ in the range $N_F>3N_c$. The mass spectra of these direct and dual theories in various vacua are calculated within the dynamical scenario introduced by the author in [8]. It assumes that quarks in such ${\\cal N}=1$ SQCD-like theories without elementary colored adjoint scalars can be in two {\\it standard} phases only. These are either the HQ (heavy quark) phase where they are confined or the Higgs phase. Recall that this scenario satisfies all those tests which were used as checks of the Seiberg hypothesis about the equivalence of the direct and dual theories. Calculated mass spectra of the direct $SU(N_c)$ theory are compared to those of its Seiberg's dual $SU(N_F-N...

  20. Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane

    DEFF Research Database (Denmark)

    Nekoei, A.-R.; Vakili, M.; Hakimi-Tabar, M.

    2014-01-01

    There are some discrepancies in both the vibrational assignments and in the metal-ligand (M-L) bond strengths predicted in the previous studies on the copper (II) chelated complex of dibenzoylmethane, Cu(dbm)2. Also, there is a lack of theoretical structure, Raman spectrum and full vibrational...... assignment for Cu(dbm)2 in the literatures. Density functional theory (DFT) at the B3LYP level and also MP2 calculations using different basis sets, besides Natural Bond Orbital (NBO) and Atoms-in-Molecules (AIM) analyses, have been employed to investigate the effect of methyl substitution with the phenyl...... group on the stabilities of bis(acetylacetonate) copper (II), Cu(acac)2, and Cu(dbm)2 complexes and the electron delocalization in their chelated rings. Measured solid phase infrared and Raman bands for Cu(dbm)2 complex have been interpreted in terms of the calculated vibrational modes and detailed...

  1. H, He-like recombination spectra II: $l$-changing collisions for He Rydberg states

    CERN Document Server

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

    2016-01-01

    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 $< 1$% in order to constrain 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% 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 (1964) is not sufficiently accurate. We introduce a simple modification of t...

  2. Atmospheres and Spectra of Strongly Magnetized Neutron Stars II Effect of Vacuum Polarization

    CERN Document Server

    Ho, W C G; Ho, Wynn C. G.; Lai, Dong

    2003-01-01

    We study the effect of vacuum polarization on the atmosphere structure and radiation spectra of neutron stars with surface magnetic fields B=10^14-10^15 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 MSW mechanism for neutrino oscillation. We construct atmosphere models in radiative equilibrium with an effective temperature of a few \\times 10^6 K by solving the full radiative transport 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 calculatio...

  3. Infrared Spectra and Optical Constants of Astronomical Ices: II. Ethane and Ethylene

    CERN Document Server

    Hudson, R L; Moore, M H

    2015-01-01

    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 (C$_2$H$_6$) and ethylene (C$_2$H$_4$) in multiple ice phases and at multiple temperatures. As in our recent work on acetylene (C$_2$H$_2$), 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.

  4. Infrared Spectra and Optical Constants of Astronomical Ices: II. Ethane and Ethylene

    Science.gov (United States)

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

    2014-01-01

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Seyffert, Eduardo N.; Simcoe, Robert A. [Department of Physics, MIT, 77 Massachusetts Avenue, 37-664D, Cambridge, MA 02139 (United States); Cooksey, Kathy L. [MIT Kavli Institute for Astrophysics and Space Research, 77 Massachusetts Avenue, 37-685, Cambridge, MA 02139 (United States); O' Meara, John M. [Department of Chemistry and Physics, Saint Michael' s College, One Winooski Park, Colchester, VT 05439 (United States); Kao, Melodie M. [Caltech, MC 249-17, 1200 East California Boulevard, Pasadena, CA 91125 (United States); Prochaska, J. Xavier, E-mail: enseyff@mit.edu, E-mail: simcoe@space.mit.edu, E-mail: kcooksey@space.mit.edu, E-mail: jomeara@smcvt.edu, E-mail: mkao@caltech.edu, E-mail: xavier@ucolick.org [Department of Astronomy and UCO/Lick Observatory, University of California, 1156 High Street, Santa Cruz, CA 95064 (United States)

    2013-12-20

    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 {sub 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 {sub r} ≥ 1 Å absorber line density, dN{sub 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).

  6. 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: crincon@ula.ve; 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)

    2015-05-28

    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.

  7. Vibrational (FT-IR and FT-Raman), electronic (UV-Vis), NMR (1H and 13C) spectra and reactivity analyses of 4,5-dimethyl-o-phenylenediamine.

    Science.gov (United States)

    Atac, Ahmet; Karaca, Caglar; Gunnaz, Salih; Karabacak, Mehmet

    2014-09-15

    The structure of 4,5-dimethyl-o-phenylenediamine (C8H12N2, DMPDA) was investigated on the basis of spectroscopic data and theoretical calculations. The sterochemical structure was determined by FT-IR, FT-Raman, UV, 1H and 13C NMR spectra. An experimental study and a theoretical analysis were associated by using the B3LYP method with Gaussian09 package program. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 4000-10 cm(-1), respectively. The vibrational spectra were calculated by DFT method and the fundamental vibrations were assigned on the basis of the total energy distribution (TED), calculated with scaled quantum mechanics (SQM) method with Parallel Quantum Solutions (PQS) program. The UV absorption spectrum of the compound that dissolved in ethanol solution were recorded in the range of 190-400 nm. Total density of state (TDOS) and partial density of state (PDOS) of the DMPDA in terms of HOMOs and LUMOs were calculated and analyzed. Chemical shifts were reported in ppm relative to tetramethylsilane (TMS) for 1H and 13C NMR spectra. The compound was dissolved in dimethyl sulfoxide (DMSO). Also, 1H and 13C chemical shifts calculated using the gauge independent atomic orbital (GIAO) method. Mullikan atomic charges and other thermo-dynamical parameters were investigated with the help of B3LYP (DFT) method using 6-311++G** basis set. On the basis of the thermodynamic properties of the title compound at different temperatures have been carried out, revealing the correlations between heat capacity (C), entropy (S), enthalpy changes (H) and temperatures. The optimized bond lengths, bond angles, chemical shifts and vibrational wavenumbers showed the best agreement with the experimental results. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. IR Vibrational spectra of H-bonded complexes of adenine, 2-aminopurine and 2-aminopurine+ with cytosine and thymine: Quantum-chemical study

    Science.gov (United States)

    Brovarets', O. O.; Hovorun, D. M.

    2011-11-01

    Using theoretical study on the B3LYP/6-311++G(d,p) level of theory, we have compared vibrational spectra of 2-aminopurine (as neutral or protonated at N1 atom species) with adenine and H-bonded complexes of 2-aminopurine (as neutral or protoned at N1 atom species) · cytosine or 2-aminopurine · thymine with adenine · cytosine and adenine · thymine base pairs. The nature of the base pairing between adenine, 2-aminopurine, 2-aminopurine+ and cytosine or thymine have been investigated by means of quantum-mechanical calculations. We have investigated the effect of the hydrogen bond formation on the vibrational spectra of the investigated base pairs. The main differences in the vibrational spectra as for bases so for base pairs have been observed in the high-frequency region.

  9. Localised IR spectroscopy of hemoglobin

    CERN Document Server

    Yarrow, Fiona

    2010-01-01

    IR absorption spectroscopy of hemoglobin was performed using an IR optical parametric oscillator laser and a commercial atomic force microscope in a novel experimental arrangement based on the use of a bottom-up excitation alignment. This experimental approach enables detection of protein samples with a resolution that is much higher than that of standard IR spectroscopy. Presented here are AFM based IR absorption spectra of micron sized hemoglobin features

  10. Calculated irradiation response of materials using fission reactor (HFIR, ORR, and EBR-II) neutron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Gabriel, T.A.; Bishop, B.L.; Wiffen, F.W.

    1979-08-01

    In order to plan radiation damage experiments in fission reactors keyed toward fusion reactor applications, it is necessary to have available for these facilities displacement per atom (dpa) and gas production rates for many potential materials. This report supplies such data for the elemental constituents of alloys of interest to the United States fusion reactor alloy development program. The calculations are presented for positions of interest in the HFIR, ORR, and EBR-II reactors. DPA and gas production rates in alloys of interest can be synthesized from these results.

  11. Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane.

    Science.gov (United States)

    Nekoei, A-R; Vakili, M; Hakimi-Tabar, M; Tayyari, S F; Afzali, R; Kjaergaard, H G

    2014-07-15

    There are some discrepancies in both the vibrational assignments and in the metal-ligand (M-L) bond strengths predicted in the previous studies on the copper (II) chelated complex of dibenzoylmethane, Cu(dbm)2. Also, there is a lack of theoretical structure, Raman spectrum and full vibrational assignment for Cu(dbm)2 in the literatures. Density functional theory (DFT) at the B3LYP level and also MP2 calculations using different basis sets, besides Natural Bond Orbital (NBO) and Atoms-in-Molecules (AIM) analyses, have been employed to investigate the effect of methyl substitution with the phenyl group on the stabilities of bis(acetylacetonate) copper (II), Cu(acac)2, and Cu(dbm)2 complexes and the electron delocalization in their chelated rings. Measured solid phase infrared and Raman bands for Cu(dbm)2 complex have been interpreted in terms of the calculated vibrational modes and detailed assignment has been presented. We concluded that, theoretically, the results of charge transfer studies, and experimentally, in-phase symmetric O-Cu-O stretching mode of these complexes are very useful measures for M-L bond strength. The electron delocalization in the chelated rings and the M-L bond strength in Cu(dbm)2 are concluded to be higher than those in Cu(acac)2. The calculated geometries and vibrational results are in good agreement with the experimental data.

  12. Infrared spectra of mineral species

    CERN Document Server

    Chukanov, Nikita V

    2014-01-01

    This book details more than 3,000 IR spectra of more than 2,000 mineral species collected during last 30 years. It features full descriptions and analytical data of each sample for which IR spectrum was obtained.

  13. Electromagnetic emission from long-lived binary neutron star merger remnants II: lightcurves and spectra

    CERN Document Server

    Siegel, Daniel M

    2015-01-01

    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 with the ground-based advanced LIGO/Virgo GW detector network starting its first science run this year. 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 starting from an early baryonic wind phase and resulting in a final pulsar wind nebula that is confined by the previously ejected material. Lightcurves and spectra are computed for a wide range of post-merger...

  14. Berkeley Supernova Ia Program II: Initial Analysis of Spectra Obtained Near Maximum Brightness

    CERN Document Server

    Silverman, Jeffrey M; Filippenko, Alexei V

    2012-01-01

    In this second paper in a series we present measurements of spectral features of 432 low-redshift (z < 0.1) optical spectra of 261 Type Ia supernovae (SNe Ia) within 20 d of maximum brightness. The data were obtained from 1989 through the end of 2008 as part of the Berkeley SN Ia Program (BSNIP) and are presented in BSNIP I (Silverman et al., submitted). We describe in detail our method of automated, robust spectral feature definition and measurement which expands upon similar previous studies. Using this procedure, we attempt to measure expansion velocities, pseudo-equivalent widths (pEW), spectral feature depths, and fluxes at the centre and endpoints of each of nine major spectral feature complexes. A sanity check of the consistency of our measurements is performed using our data (as well as a separate spectral dataset). We investigate how velocity and pEW evolve with time and how they correlate with each other. Various spectral classification schemes are employed and quantitative spectral differences a...

  15. The NIRSPEC Brown Dwarf Spectroscopic Survey II: High-Resolution J-Band Spectra of M, L and T Dwarfs

    CERN Document Server

    McLean, I S; McGovern, M R; Burgasser, A J; Kirkpatrick, J D; Rice, E L; Kim, S S; Lean, Ian S. Mc; Govern, Mark R. Mc; Burgasser, Adam J.; Rice, Emily L.; Kim, Sungsoo S.

    2006-01-01

    We present a sequence of high resolution (R~20,000 or 15 km/s) infrared spectra of stars and brown dwarfs spanning spectral types M2.5 to T6. Observations of 16 objects were obtained using eight echelle orders to cover part of the J-band from 1.165-1.323 micron with NIRSPEC on the Keck II telescope. By comparing opacity plots and line lists, over 200 weak features in the J-band are identified with either FeH or H2O transitions. Absorption by FeH attains maximum strength in the mid-L dwarfs, while H2O absorption becomes systematically stronger towards later spectral types. Narrow resolved features broaden markedly after the M to L transition. Our high resolution spectra also reveal that the disappearance of neutral Al lines at the boundary between M and L dwarfs is remarkably abrupt, presumably because of the formation of grains. Neutral Fe lines can be traced to mid-L dwarfs before Fe is removed by condensation. The neutral potassium (K I) doublets that dominate the J-band have pressure broadened wings that c...

  16. Time-dependent Effects in Photospheric-Phase Type II Supernova Spectra

    CERN Document Server

    Dessart, Luc

    2007-01-01

    Spectroscopic modeling of Type II supernovae (SNe) generally assumes steady-state. Following the recent suggestion of Utrobin & Chugai, but using the 1D non-LTE line-blanketed model atmosphere code CMFGEN, we investigate the effects of including time-dependent terms that appear in the statistical and radiative equilibrium equations. We base our discussion on the ejecta properties and the spectroscopic signatures obtained from time-dependent simulations, investigating different ejecta configurations, and covering their evolution from one day to six weeks after shock breakout. Compared to equivalent steady-state models, our time-dependent models produce SN ejecta that are systematically over-ionized, affecting helium at one week after explosion, but ultimately affecting all ions after a few weeks. While the continuum remains essentially unchanged, time-dependence effects on observed spectral lines are large. At the recombination epoch, HI lines and NaID are considerably stronger and broader than in equivale...

  17. ELECTROMAGNETIC EMISSION FROM LONG-LIVED BINARY NEUTRON STAR MERGER REMNANTS. II. LIGHT CURVES AND SPECTRA

    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: daniel.siegel@aei.mpg.de, E-mail: riccardo.ciolfi@unitn.it [Physics Department, University of Trento, Via Sommarive 14, I-38123 Trento (Italy)

    2016-03-01

    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.

  18. Electromagnetic Emission from Long-lived Binary Neutron Star Merger Remnants. II. Lightcurves and Spectra

    Science.gov (United States)

    Siegel, Daniel M.; Ciolfi, Riccardo

    2016-03-01

    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 ˜107 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 ˜102-104 s after the BNS merger with luminosities of LX ˜ 1046-1048 erg s-1. This signal represents a very promising EM counterpart to the GW emission from BNS mergers.

  19. FT-IR, UV-vis, 1H and 13C NMR spectra and the equilibrium structure of organic dye molecule disperse red 1 acrylate: a combined experimental and theoretical analysis.

    Science.gov (United States)

    Cinar, Mehmet; Coruh, Ali; Karabacak, Mehmet

    2011-12-01

    This study reports the characterization of disperse red 1 acrylate compound by spectral techniques and quantum chemical calculations. The spectroscopic properties were analyzed by FT-IR, UV-vis, (1)H NMR and (13)C NMR techniques. FT-IR spectrum in solid state was recorded in the region 4000-400 cm(-1). The UV-vis absorption spectrum of the compound that dissolved in methanol was recorded in the range of 200-800 nm. The (1)H and (13)C NMR spectra were recorded in CDCl(3) solution. The structural and spectroscopic data of the molecule in the ground state were calculated using density functional theory (DFT) employing B3LYP exchange correlation and the 6-311++G(d,p) basis set. The vibrational wavenumbers were calculated and scaled values were compared with experimental FT-IR spectrum. A satisfactory consistency between the experimental and theoretical spectra was obtained and it shows that the hybrid DFT method is very useful in predicting accurate vibrational structure, especially for high-frequency region. The complete assignments were performed on the basis of the experimental results and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. A study on the electronic properties were performed by timedependent DFT (TD-DFT) and CIS(D) approach. To investigate non linear optical properties, the electric dipole moment μ, polarizability α, anisotropy of polarizability Δα and molecular first hyperpolarizability β were computed. The linear polarizabilities and first hyperpolarizabilities of the studied molecule indicate that the compound can be a good candidate of nonlinear optical materials.

  20. Atomic far-IR fine-structure line mapping of L1630, M17, and W3: Comparison of (O I) and (C II) distributions

    Science.gov (United States)

    Howe, J. E.; Jaffe, Dan T.; Zhou, Shudong

    1995-01-01

    We mapped the distribution of atomic far-IR line emission from (O I) and (C II) over parsec scales in the Galactic star-forming regions L1630, M17, and W3 using the MPE Far-Infrared Fabry-Perot Imaging spectrometer (FIFI) on board the NASA Kuiper Airborne Observatory. The lines mapped include (O I) 63 microns, (O I) 146 microns, and (C II) 158 microns. Comparison of the intensities and ratios of these lines with models of photodissociation regions (e.g., Tielens & Hollenbach 1985, ApJ, 344, 770) allows us to derive temperatures and densities of the primarily neutral atomic gas layers lying on the surfaces of UV-illuminated molecular gas. In general, the (C II) line arises ubiquitously throughout the molecular clouds while the (O I) lines are mainly confined to warm, dense gas (T is greater than 100 K, n is greater than 10(exp 4)/cu cm) near the sites of O and B stars. The distribution of (C II) in the star-forming clouds implies that the (C II) emission arises on the surfaces of molecular clumps throughout the clouds, rather than only at the boundary layer between molecular gas and H II regions.

  1. On the antitumor properties of novel cyclometalated benzimidazole Ru(II), Ir(III) and Rh(III) complexes.

    Science.gov (United States)

    Yellol, Gorakh S; Donaire, Antonio; Yellol, Jyoti G; Vasylyeva, Vera; Janiak, Christoph; Ruiz, José

    2013-12-21

    Smart design and efficient synthesis of benzimidazole Ru, Ir and Rh cyclometalated complexes are reported with promising cytotoxic activity against HT29, T47D, A2780 and A2780cisR cancer cell lines. Their apoptosis, accumulation, cell cycle arrest, protein binding and DNA binding effects are also discussed.

  2. Using The Cornell Atlas of Spitzer/IRS Sources

    Science.gov (United States)

    Samsonyan, A. L.

    2016-06-01

    I summarize my research studying details of the emission line profiles of the mid infrared [NeII] 12.8 microns and [NeIII] 15.6 microns emission lines. Observations are from the Spitzer Infrared Spectrograph (IRS) (Houck et al. 2004), so I illustrate use of the archive of these spectra. The IRS team developed the Cornell Atlas of Spitzer IRS Sources (CASSIS) found at cassis.sirtf.com. At present, all low resolution (Lebouteiller et al. 2011) and high resolution (Lebouteiller et al. 2015) staring observations with the IRS are available (more than 20,000 spectra of about 15,000 distinct sources). Spectra are provided in various formats to enable easy viewing or measurements. Spectra cover 5 microns to 37 microns in low resolution (R ˜ 60 to 125) and 10 microns to 37 microns in high resolution (R ˜ 600) modes. CASSIS is intended as a long term resource for the astronomical community so that this fundamental data base of mid-infrared spectra will be easily usable perpetually, and I demonstrate some examples of its use.

  3. Research as a guide for curriculum development: An example from introductory spectroscopy. II. Addressing student difficulties with atomic emission spectra

    Science.gov (United States)

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

    2015-02-01

    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.

  4. Far-UV, visible, and near-IR reflectance spectra of frosts of H2O, CO2, NH3 and SO2

    Science.gov (United States)

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

    1981-01-01

    Measurements in the 0.1-2.5 micron range are presented for the reflectance spectra of the frosts of several volatiles pertinent to the study of comet nuclei. The frost spectra have distinctive features permitting their identification by spectroscopic reflectance remote sensing, notably in the far UV. It is found that: (1) H2O has a minimum at 0.16 microns and a maximum at 0.13 microns; (2) CO2 has minima near 0.21, 0.18 and 0.125 microns, with maxima at 0.19, 0.135 and 0.120 microns; (3) NH3 is bright at wavelengths longer than 0.21 microns, where reflectance drops to a value of only a few per cent at shorter wavelengths; (4) SO2 has a sharp drop at 0.32 microns, with a minimum at 0.18 microns and a maximum at 0.13 microns. The features in the frost spectra largely correspond to absorption line bands in the gas phase.

  5. Far-UV, visible, and near-IR reflectance spectra of frosts of H2O, CO2, NH3 and SO2

    Science.gov (United States)

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

    1981-01-01

    Measurements in the 0.1-2.5 micron range are presented for the reflectance spectra of the frosts of several volatiles pertinent to the study of comet nuclei. The frost spectra have distinctive features permitting their identification by spectroscopic reflectance remote sensing, notably in the far UV. It is found that: (1) H2O has a minimum at 0.16 microns and a maximum at 0.13 microns; (2) CO2 has minima near 0.21, 0.18 and 0.125 microns, with maxima at 0.19, 0.135 and 0.120 microns; (3) NH3 is bright at wavelengths longer than 0.21 microns, where reflectance drops to a value of only a few per cent at shorter wavelengths; (4) SO2 has a sharp drop at 0.32 microns, with a minimum at 0.18 microns and a maximum at 0.13 microns. The features in the frost spectra largely correspond to absorption line bands in the gas phase.

  6. Theoretical investigations of the structures and electronic spectra of Zn(II) and Ni(II) complexes with cyclohexylamine-N-dithiocarbamate

    Science.gov (United States)

    Yu, Xiaohan; Wang, Na; He, Hongqing; Wang, Li

    2014-03-01

    The ground-state structures of two ligands cyclohexylamine-N-dithiocarbamate (L) and PPh3 and four complexes [Zn(L)2] (A), [Ni(L)2] (B), [Zn(L)2PPh3] (C), and [Ni(L)2PPh3] (D) are optimized by M06, B3LYP, and B3PW91 methods with the same mixed basis set. As compared with the experimental data of other complexes containing the Ni-P bond, the result obtained by M06/6-31+G(d)-LANL2DZ method is finally regarded as accurate and reliable for this project. Based on the optimized geometries, the compositions of molecular orbitals are analyzed and the absorption spectra are simulated. When one more ligand PPh3 is coordinated, the lowest-lying transition energy presents red-shift; while it shows blue-shift when the metal coordination center change from Ni to Zn with the same ligands. The detailed transition characters related with the absorption spectrum are assigned. In all the key transitions, it is hard to find the contribution from Zn atom. On the contrary, the d orbital of Ni atom contributes a lot for the HOMO and LUMO of complexes B and D. Consequently, the transition characters of Zn(II) and Ni(II) complexes are different.

  7. Action spectra of photosystems II and I and quantum yield of photosynthesis in leaves in State 1.

    Science.gov (United States)

    Laisk, Agu; Oja, Vello; Eichelmann, Hillar; Dall'Osto, Luca

    2014-02-01

    The spectral global quantum yield (YII, electrons/photons absorbed) of photosystem II (PSII) was measured in sunflower leaves in State 1 using monochromatic light. The global quantum yield of PSI (YI) was measured using low-intensity monochromatic light flashes and the associated transmittance change at 810nm. The 810-nm signal change was calibrated based on the number of electrons generated by PSII during the flash (4·O2 evolution) which arrived at the PSI donor side after a delay of 2ms. The intrinsic quantum yield of PSI (yI, electrons per photon absorbed by PSI) was measured at 712nm, where photon absorption by PSII was small. The results were used to resolve the individual spectra of the excitation partitioning coefficients between PSI (aI) and PSII (aII) in leaves. For comparison, pigment-protein complexes for PSII and PSI were isolated, separated by sucrose density ultracentrifugation, and their optical density was measured. A good correlation was obtained for the spectral excitation partitioning coefficients measured by these different methods. The intrinsic yield of PSI was high (yI=0.88), but it absorbed only about 1/3 of quanta; consequently, about 2/3 of quanta were absorbed by PSII, but processed with the low intrinsic yield yII=0.63. In PSII, the quantum yield of charge separation was 0.89 as detected by variable fluorescence Fv/Fm, but 29% of separated charges recombined (Laisk A, Eichelmann H and Oja V, Photosynth. Res. 113, 145-155). At wavelengths less than 580nm about 30% of excitation is absorbed by pigments poorly connected to either photosystem, most likely carotenoids bound in pigment-protein complexes.

  8. Recovery of surface reflectance spectra and evaluation of the optical depth of aerosols in the near-IR using a Monte-Carlo approach: Application to the OMEGA observations of high latitude regions of Mars

    CERN Document Server

    Vincendon, Mathieu; Poulet, François; Bibring, Jean-Pierre; Gondet, Brigitte; 10.1029/2006JE002845

    2011-01-01

    We present a model of radiative transfer through atmospheric particles based on Monte Carlo methods. This model can be used to analyze and remove the contribution of aerosols in remote sensing observations. We have developed a method to quantify the contribution of atmospheric dust in near-IR spectra of the Martian surface obtained by the OMEGA imaging spectrometer on board Mars Express. Using observations in the nadir pointing mode with significant differences in solar incidence angles, we can infer the optical depth of atmospheric dust, and we can retrieve the surface reflectance spectra free of aerosol contribution. Martian airborne dust properties are discussed and constrained from previous studies and OMEGA data. We have tested our method on a region at 90{\\deg}E and 77{\\deg}N extensively covered by OMEGA, where significant variations of the albedo of ice patches in the visible have been reported. The consistency between reflectance spectra of ice-covered and ice-free regions recovered at different incid...

  9. H/D isotopic and temperature effects in the polarized IR spectra of hydrogen-bond cyclic trimers in the crystal lattices of acetone oxime and 3,5-dimethylpyrazole.

    Science.gov (United States)

    Flakus, Henryk T; Hachuła, Barbara; Garbacz, Aleksandra

    2012-11-29

    Polarized IR spectra of hydrogen-bonded acetone oxime and 3,5-dimethylpyrazole crystals were measured at 293 and 77 K in the ν(X-H) and ν(X-D) band frequency ranges. These crystals contain molecular trimers in their lattices. The individual crystal spectral properties remain in a close relation with the electronic structure of the two different molecular systems. We show that a vibronic coupling mechanism involving the hydrogen-bond protons and the electrons on the π-electronic systems in the molecules determines the way in which the vibrational exciton coupling between the hydrogen bonds in the trimers occurs. A strong coupling in 3,5-dimethylpyrazole trimers prefers a "tail-to-head"-type Davydov coupling widespread via the π-electrons. A weak through-space exciton coupling in acetone oxime trimers involves three adjacent hydrogen bonds in each cycle. The relative contribution of each exciton coupling mechanism in the trimer spectra generation is temperature and the molecular electronic structure-dependent. This explains the observed difference in the temperature-induced evolution of the compared spectra. The mechanism of the H/D isotopic "self-organization" processes in the crystal hydrogen bonds was also analyzed. The two types of the hydrogen-bond trimers exhibit the same way, in which the H/D isotopic recognition mechanism occurs. In acetone oxime and 3,5-dimethylpyrazole trimers, identical hydrogen isotope atoms exist in these entire hydrogen-bond systems.

  10. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method.

    Science.gov (United States)

    Chaitanya, K

    2012-02-01

    The FT-IR (4000-450 cm(-1)) and FT-Raman spectra (3500-100 cm(-1)) of benzophenone 2,4-dicarboxylic acid (2,4-BDA) have been recorded in the condensed state. Density functional theory calculation with B3LYP/6-31G(d,p) basis set have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman activities and bonding features of the title compounds. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of 2,4-BDA is calculated using HF/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO analysis. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charges is also calculated. Because of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-vis spectra and electronic absorption properties were explained and illustrated from the frontier molecular orbitals.

  11. Direct Observation by Rapid-Scan FT-IR Spectroscopy of Two-Electron-Reduced Intermediate of Tetraaza Catalyst [Co(II)N4H(MeCN)](2+) Converting CO2 to CO.

    Science.gov (United States)

    Sheng, Hua; Frei, Heinz

    2016-08-10

    In the search for the two-electron-reduced intermediate of the tetraaza catalyst [Co(II)N4H(MeCN)](2+) (N4H = 2,12-dimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),2,11,13,15-pentaene) for CO2 reduction and elementary steps that result in the formation of CO product, rapid-scan FT-IR spectroscopy of the visible-light-sensitized catalysis, using Ir(ppy)3 in wet acetonitrile (CD3CN) solution, led to the observation of two sequential intermediates. The initially formed one-electron-reduced [Co(I)N4H](+)-CO2 adduct was converted by the second electron to a transient [Co(I)N4H](+)-CO2(-) complex that spontaneously converted CO2 to CO in a rate-limiting step on the second time scale in the dark under regeneration of the catalyst (room temperature). The macrocycle IR spectra of the [Co(I)N4H](+)-CO2(-) complex and the preceding one-electron [Co(I)N4H](+)-CO2 intermediate show close similarity but distinct differences in the carboxylate modes, indicating that the second electron resides mainly on the CO2 ligand. Vibrational assignments are corroborated by (13)C isotopic labeling. The structure and stability of the two-electron-reduced intermediate derived from the time-resolved IR study are in good agreement with recent predictions by DFT electronic structure calculations. This is the first observation of an intermediate of a molecular catalyst for CO2 reduction during the bond-breaking step producing CO. The reaction pathway for the Co tetraaza catalyst uncovered here suggests that the competition between CO2 reduction and proton reduction of a macrocyclic multi-electron catalyst is steered toward CO2 activation if the second electron is directly captured by an adduct of CO2 and the one-electron-reduced catalyst intermediate.

  12. DFT and experimental study on the IR spectra and structure of 2-hydroxy-3-methoxybenzaldehyde ( o-vanillin) and its oxyanion

    Science.gov (United States)

    Velcheva, Evelina A.; Stamboliyska, Bistra A.; Boyadjieva, Pavlina J.

    2010-01-01

    The structure of o-vanillin molecule and its oxyanion have been studied by density functional theory (DFT), employing the B3LYP functional and 6-311++G** basis set. All conformational isomers of o-vanillin and of its anion have been located and their relative energies have been determined. The IR spectral changes, caused by the conversion of the molecule into the corresponding oxyanion have been studied. In a general agreement between theory and experiment, the conversion causes a frequency decrease of the carbonyl stretching band ν(C dbnd O) and essential intensity increases of the aromatic skeletal bands as well as methyl stretching band ν(CH 3). According to the NBO electric charge analysis, the oxyanionic center bears 60% of the whole anionic net charge.

  13. Poly-3-hydroxy butyric acid interaction with the transgenic flax fibers: FT-IR and Raman spectra of the composite extracted from a GM flax

    Science.gov (United States)

    Wróbel-Kwiatkowska, Magdalena; Żuk, Magdalena; Szopa, Jan; Dymińska, Lucyna; Mączka, Mirosław; Hanuza, Jerzy

    2009-07-01

    The FT-IR and FT-Raman studies have been performed on commercial 3-hydroxy-butyric acid, commercial poly-3-hydroxy butyric acid as well as poly-3-hydroxy butyric acid (PHB) produced by bacteria. The data were compared to those obtained for poly-3-hydroxy butyric acid extracted from natural and genetically modified flax. Genetically modified flax was generated by expression of three bacterial genes coding for synthesis of poly-3-hydroxy butyric acid. Thus transgenic flaxes were enhanced with different amount of the PHB. The discussion of polymer structure and vibrational properties has been done in order to get insight into differences among these materials. The interaction between the cellulose of flax fibers and embedded poly-3-hydroxybutyric acid has been also discussed. The spectroscopic data provide evidences for structural changes in cellulose and in PHB when synthesized in fibers. Based on this data it is suggesting that cellulose and PHB interact by hydrogen and ester bonds.

  14. DFT calculations of 2,6-dimethylpyrazine (26DMP) and its complex with chloranilic acid (CLA): Comparison to INS, IR and Raman vibration spectra

    Science.gov (United States)

    Pawlukojć, A.; Sobczyk, L.; Prager, M.; Bator, G.; Grech, E.; Nowicka-Scheibe, J.

    2008-12-01

    The inelastic neutron scattering (INS), infrared and Raman spectra of crystalline 2,6-dimethylpyrazine (26DMP) and its complex with chloranilic acid (26DMP·CLA) were measured. Simultaneously the DFT calculations of the molecular structures and frequencies of the normal vibrations were performed by using various functionals. The INS spectra were simulated in the energy range up to 1200 cm -1, on the basis of the calculated frequencies. A very good conformity was obtained between experimental and calculated data with respect to the structure as well as to frequencies, with exception, however, of the CH 3 torsional modes. The structural analysis based on the deviation from the sum of the van der Waals radii showed that the packing of the methyl groups in the 26DMP·CLA complex was markedly stronger than that in the neat 26DMP. However, the DFT calculations overestimated the role of this effect that may be due to a limitation of the applied methods. In addition the anharmonicity of the rotational potential led to the librational energies different from those obtained using a harmonic potential.

  15. Experimental FTIR, FT-IR (gas phase), FT-Raman and NMR spectra, hyperpolarizability studies and DFT calculations of 3,5-dimethylpyrazole.

    Science.gov (United States)

    Sundaraganesan, N; Kavitha, E; Sebastian, S; Cornard, J P; Martel, M

    2009-10-15

    In the present study, structural properties of 3,5-dimethylpyrazole (3,5-DMP) have been studied extensively utilizing density functional theory (DFT) employing B3LYP exchange correlation. The Fourier transform infrared (solid phase and gas phase) and Fourier transform Raman spectra of 3,5-DMP were recorded. The Vibrational frequencies of 3,5-DMP in the ground state have been calculated by using density functional method (B3LYP) with 6-31G(d,p), 6-311G(d,p) and 6-311++G(d,p) as basis sets. Comparison of the observed fundamental vibrational frequencies of 3,5-DMP with calculated results show that 6-311++G(d,p) superior to other basis sets for molecular vibrational problems. Non linear optical NLO behavior of the examined molecule was investigated by the determination of the electric dipole moment mu, the polarizability alpha and the hyperpolarizability beta using the B3LYP/cc-pvdz method. The isotropic chemical shifts computed by (13)C and (1)H NMR analysis also show good agreement with experimental observations. The theoretically predicted FTIR and FT-Raman spectra of the title molecule have been constructed.

  16. Observations of the Ca ${\\rm\\tiny II}$ IR Triplet in High Luminosity Quasars: Exploring the Sample

    Indian Academy of Sciences (India)

    Mary Loli Martínez-Aldama; Paola Marziani; Deborah Dultzin; Jack W. Sulentic; Alessandro Bressan; Yang Chen; Giovanna M. Stirpe

    2015-12-01

    We present a new spectroscopic sample of 11 quasars at intermediate redshift observed with the Infrared Spectrometer and Array Camera (ISAAC) on the ESO Very Large Telescope (VLT), covering O ${\\rm\\tiny I}$ 8446 and the Ca ${\\rm\\tiny II}$ triplet 8498, 8542, 8662. The new observations – that supplement the sample presented by Martínez-Aldama et al. (2015) – allow us to confirm the constraints on physical conditions and location of the region emitting the low ionization lines, as well as the relation between Ca ${\\rm\\tiny II}$ and Fe ${\\rm\\tiny II}$.

  17. Pulse Electron Double Resonance Detected Multinuclear NMR Spectra of Distant and Low Sensitivity Nuclei and Its Application to the Structure of Mn(II) Centers in Organisms.

    Science.gov (United States)

    Bruch, Eduardo M; Warner, Melissa T; Thomine, Sébastien; Tabares, Leandro C; Un, Sun

    2015-10-29

    The ability to characterize the structure of metal centers beyond their primary ligands is important to understanding their chemistry. High-magnetic-field pulsed electron double resonance detected NMR (ELDOR-NMR) is shown to be a very sensitive approach to measuring the multinuclear NMR spectra of the nuclei surrounding Mn(II) ions. Resolved spectra of intact organisms with resonances arising from (55)Mn, (31)P, (1)H, (39)K, (35)Cl, (23)Na, and (14)N nuclei surrounding Mn(2+) centers were obtained. Naturally abundant cellular (13)C could be routinely measured as well. The amplitudes of the (14)N and (2)H ELDOR-NMR spectra were found to be linearly dependent on the number of nuclei in the ligand sphere. The evolution of the Mn(II) ELDOR-NMR spectra as a function of excitation time was found to be best described by a saturation phenomenon rather than a coherently driven process. Mn(II) ELDOR-NMR revealed details about not only the immediate ligands to the Mn(II) ions but also more distant nuclei, providing a view of their extended structures. This will be important for understanding the speciation and chemistry of the manganese complexes as well as other metals found in organisms.

  18. IR intensity

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2015-01-01

    Definitions, formulas, and code for producing epsilon values (molar absorption coefficients) and IR spectral curve from 'Gaussian' FREQ output.......Definitions, formulas, and code for producing epsilon values (molar absorption coefficients) and IR spectral curve from 'Gaussian' FREQ output....

  19. FT-IR and FT-Raman spectra, molecular structure and first-order molecular hyperpolarizabilities of a potential antihistaminic drug, cyproheptadine HCl

    Science.gov (United States)

    Sagdinc, Seda G.; Erdas, Dilek; Gunduz, Ilknur; Sahinturk, Ayse Erbay

    2015-01-01

    Cyproheptadine hydrochloride (CYP HCl) {4-(5H-dibenzo[a,d]-cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride} is a first-generation antihistamine with additional anticholinergic, antiserotonergic, and local-anesthetic properties. The geometry optimization, Mulliken atomic charges and wavenumber and intensity of the vibrational bands of all of the possible modes of CYP HCl have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing the B3LYP functional with the 6-311G(d,p) basis set. We have compared the calculated IR and Raman wavenumbers with experimental data. Quantum-chemical calculations of the geometrical structure, energies, and molecular electrostatic potential and NBO analysis of CYP HCl have been performed using the B3LYP/6-311G(d,p) method. The electric dipole moment (μ), static polarizability (α) and the first hyperpolarizability (β) values of the title compound have been computed using HF and DFT methods. The study reveals that the antihistaminic pharmacological property of CYP HCl has a large β value and, hence, may in general have potential applications in the development of non-linear optical materials. The experimental and calculated results for CYP HCl have also been compared with those for mianserin HCl.

  20. The investigation of structure and IR spectra for hydrated potassium ion clusters K+(H2O)n=1-16 by density functional theory*

    Science.gov (United States)

    Zhu, Fayan; Zhou, Hongxia; Zhou, Yongquan; Miao, Juntao; Fang, Chunhui; Fang, Yan; Sun, Pengchao; Ge, Haiwen; Liu, Hongyan

    2016-11-01

    The hydration of K+(H2O)n has been widely studied and believe to be important for understanding solvent properties in biological and chemical systems. However, understanding the structure and the spectrum information K+(H2O)n with changing n is limited. Here, we investigated the clusters K+(H2O)n=1-16 and further studied the IR spectrums of the most stable clusters with density functional theory. The configuration, bond length, vibration frequency were given out. It shows that K+(H2O)8(H2O)n, a distorted square antiprism in inner layer, is the main configuration with hydration distance rK - OI 0.296 nm when the hydration number n is bigger than 8. The saturated hydration number is 8 in the first hydration layer and the water molecules of the second hydration sphere have little effect on the inner ones when n> 8. A detailed classification about the hydrated water molecules was made according to the role of acceptor or donor hydrogen bonding in clusters. The vibration frequency of the different kinds of water molecules were also detailly identified. The results are valuable for further determination of the K+(H2O)n clusters in aqueous solutions. Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2016-60529-7

  1. FT-IR and FT-Raman spectra, molecular structure and first-order molecular hyperpolarizabilities of a potential antihistaminic drug, cyproheptadine HCl.

    Science.gov (United States)

    Sagdinc, Seda G; Erdas, Dilek; Gunduz, Ilknur; Sahinturk, Ayse Erbay

    2015-01-05

    Cyproheptadine hydrochloride (CYP HCl) {4-(5H-dibenzo[a,d]-cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride} is a first-generation antihistamine with additional anticholinergic, antiserotonergic, and local-anesthetic properties. The geometry optimization, Mulliken atomic charges and wavenumber and intensity of the vibrational bands of all of the possible modes of CYP HCl have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing the B3LYP functional with the 6-311G(d,p) basis set. We have compared the calculated IR and Raman wavenumbers with experimental data. Quantum-chemical calculations of the geometrical structure, energies, and molecular electrostatic potential and NBO analysis of CYP HCl have been performed using the B3LYP/6-311G(d,p) method. The electric dipole moment (μ), static polarizability (α) and the first hyperpolarizability (β) values of the title compound have been computed using HF and DFT methods. The study reveals that the antihistaminic pharmacological property of CYP HCl has a large β value and, hence, may in general have potential applications in the development of non-linear optical materials. The experimental and calculated results for CYP HCl have also been compared with those for mianserin HCl. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Implication of insulin receptor A isoform and IRA/IGF-IR hybrid receptors in the aortic vascular smooth muscle cell proliferation: role of TNF-α and IGF-II.

    Science.gov (United States)

    Gómez-Hernández, Almudena; Escribano, Óscar; Perdomo, Liliana; Otero, Yolanda F; García-Gómez, Gema; Fernández, Silvia; Beneit, Nuria; Benito, Manuel

    2013-07-01

    To assess the role of insulin receptor (IR) isoforms (IRA and IRB) in the proliferation of vascular smooth muscle cells (VSMCs) involved in the atherosclerotic process, we generated new VSMC lines bearing IR (wild-type VSMCs; IRLoxP(+/+) VSMCs), lacking IR (IR(-/-) VSMCs) or expressing IRA (IRA VSMCs) or IRB (IRB VSMCs). Insulin and different proatherogenic stimuli induced a significant increase of IRA expression in IRLoxP(+/+) VSMCs. Moreover, insulin, through ERK signaling, and the proatherogenic stimuli, through ERK and p38 signaling, induced a higher proliferation in IRA than IRB VSMCs. The latter effect might be due to IRA cells showing a higher expression of angiotensin II, endothelin 1, and thromboxane 2 receptors and basal association between IRA and these receptors. Furthermore, TNF-α induced in a ligand-dependent manner a higher association between IRA and TNF-α receptor 1 (TNF-R1). On the other hand, IRA overexpression might favor the atherogenic actions of IGF-II. Thereby, IGF-II or TNF-α induced IRA and IGF-I receptor (IGF-IR) overexpression as well as an increase of IRA/IGF-IR hybrid receptors in VSMCs. More importantly, we observed a significant increase of IRA, TNF-R1, and IGF-IR expression as well as higher association of IRA with TNF-R1 or IGF-IR in the aorta from ApoE(-/-) and BATIRKO mice, 2 models showing vascular damage. In addition, anti-TNF-α treatment prevented those effects in BATIRKO mice. Finally, our data suggest that the IRA isoform and its association with TNF-R1 or IGF-IR confers proliferative advantage to VSMCs, mainly in response to TNF-α or IGF-II, which might be of significance in the early atherosclerotic process.

  3. Reversible Photoisomerization among Triplet Amino Naphthylnitrene, Triplet Diimine Biradical, and Indazole: Matrix-Isolation IR Spectra of 8-Amino-1-naphthylnitrene, 1,8-Naphthalenediimine, and 1,2-Dihydrobenz[cd]indazole.

    Science.gov (United States)

    Okamura, Takuya; Akai, Nobuyuki; Nakata, Munetaka

    2017-03-02

    Reaction mechanisms of nitrene, one of the most famous biradicals, have been frequently studied, and many spectral data have been obtained so far. In the present study, the experimental IR spectra of triplet 8-amino-1-naphthylnitrene ((3)ANN), a triplet diimine biradical 1,8-dihydro-1,8-naphthalenediimine ((3)DND), and 1,2-dihydrobenz[cd]indazole (DBI), which are produced in the UV photolysis of 1,8-diaminonaphthalene in an Ar matrix and identified by a combination method of IR spectroscopy and DFT quantum chemical calculations, are first reported. (3)ANN is found to change to DBI by hydrogen-atom migration with bond making between the two nitrogen atoms upon visible-light irradiation (λ > 580 nm) with its backward reaction caused by 350 nm irradiation. In addition, (3)ANN isomerizes to (3)DND by 700 nm irradiation, while its backward reaction occurs upon 500 nm irradiation. The wavelength dependences of these photoisomerizations are explained in terms of their electronic transition energies estimated by time-dependent DFT calculations. It is concluded that the novel reversible photoisomerization system among (3)ANN, (3)DND, and DBI is totally different from the well-known photoisomerization between phenylnitrene and a seven-membered cyclic compound.

  4. A theoretical study on the molecular structure and vibrational (FT-IR and Raman) spectra of new organic-inorganic compound [N(C3H7)4]2SnCl6.

    Science.gov (United States)

    Hajlaoui, Sondes; Chaabane, Iskandar; Oueslati, Abderrazak; Guidara, Kamel; Bulou, Alain

    2014-01-03

    Tetrapropylammoniumchloride was used as a ligand for the synthesis of the new organic-inorganic compound bis-tetrapropylammoniumhexachlorostannate. Vibrational study in the solid state was performed by FT-IR of the free Tetrapropylammoniumchloride ligand (TPACL) and by FT-IR and FT-Raman spectroscopies of the [N(C3H7)4]2SnCl6 compound. The comparative analysis of the Infrared spectra of the title compound with that of the free ligand was discussed. The structure of the [N(C3H7)4]2SnCl6 compound was optimized by density functional theory (DFT) using B3LYP method and shows that the calculated values obtained by B3LYP/LanL2MB basis are in much better agreement with the experimental data than those obtained by B3LYP/LanL2DZ. The vibrational frequencies were evaluated using density functional theory (DFT) with the standard B3LYP/LanL2MB basis, and were scaled using various scale factors. Root mean square (RMS) value was calculated and the small difference between experimental and calculated modes has been interpreted by intermolecular interactions in the crystal. Copyright © 2013 Elsevier B.V. All rights reserved.

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

    Energy Technology Data Exchange (ETDEWEB)

    Ruhter, W.D.

    1984-05-01

    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 /sup 241/Pu and 208-keV /sup 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.

  6. Mapping Large-Scale Gaseous Outflows in Ultraluminous Infrared Galaxies with Keck II ESI Spectra: Spatial Extent of the Outflow

    CERN Document Server

    Martin, C L

    2006-01-01

    The kinematics of neutral gas and warm ionized gas have been mapped in one-dimension across ultraluminous starburst galaxies using interstellar absorption and emission lines, in Keck II ESI spectra. Blue-shifted absorption is found along more of the slit than anticipated, exceeding scales of 15 kpc across several systems. The large velocity gradient measured across some of these outflows is inconsistent with a flow diverging from the central starburst -- angular momentum conservation reduces the rotational velocity of an outflow as it expands. More widespread star formation, likely triggered by the merger, probably drives these outflows, although some models suggest the collision itself could generate a wind by shock heating interstellar gas throughout the disk. Young mergers with separated nuclei present the highest outflow masses, due mainly to the larger area over which the cool gas can be detected. In a typical ULIG, the mass carried by the cool phase of the outflow is around 10^8Msun, or a few percent of...

  7. Near-infrared spectra and intrinsic luminosities of candidate type II quasars at 2 < z < 3.4

    Energy Technology Data Exchange (ETDEWEB)

    Greene, Jenny E.; Strauss, Michael A.; Pattarakijwanich, Petchara [Department of Astrophysical Sciences, Princeton University, Princeton, NJ 08544 (United States); Alexandroff, Rachael; Zakamska, Nadia L.; Liu, Guilin [Center for Astrophysical Sciences, Department of Physics and Astronomy, Johns Hopkins University, Baltimore, MD 21218 (United States); Lang, Dustin [McWilliams Center for Cosmology, Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213 (United States); Hamann, Frederick [Department of Astronomy, University of Florida, Gainesville, FL 32611-2055 (United States); Ross, Nicholas P. [Department of Physics, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104 (United States); Myers, Adam D. [Department of Physics and Astronomy, University of Wyoming, Laramie, WY 82071 (United States); Brandt, W. Niel; Schneider, Donald P. [Department of Astronomy and Astrophysics, The Pennsylvania State University, 525 Davey Lab, University Park, PA 16802 (United States); York, Donald [University of Chicago Astronomy and Astrophysics Department and Enrico Fermi Institute, 5640 South Ellis Avenue, Chicago, IL 60637 (United States)

    2014-06-10

    We present JHK near-infrared (NIR) spectroscopy of 25 candidate Type II quasars selected from the Sloan Digital Sky Survey (SDSS), using Triplespec on the Apache Point Observatory 3.5 m telescope, the Folded-port InfraRed Echellette at the Magellan/Baade 6.5 m telescope, and the Gemini Near-Infrared Spectrograph on Gemini. At redshifts of 2 < z < 3.4, our NIR spectra probe the rest-frame optical region of these targets, which were initially selected to have strong lines of C IV and Ly α, with FWHM < 2000 km s{sup –1} from the SDSS pipeline. We use the [O III] λ5007 line shape as a model for the narrow-line region emission and find that Hα consistently requires a broad component with FWHMs ranging from 1000 to 7500 km s{sup –1}. Interestingly, the C IV lines also require broad bases, but with considerably narrower widths of 1000-4500 km s{sup –1}. Estimating the extinction using the Balmer decrement and also the relationship in lower-z quasars between rest equivalent width and luminosity in the [O III] line, we find typical A{sub V} values of 0-2 mag, which naturally explains the attenuated C IV lines relative to Hα. We propose that our targets are moderately obscured quasars. We also describe one unusual object with three distinct velocity peaks in its [O III] spectrum.

  8. Magellanic Cloud Structure from Near-IR Surveys II Star Count Maps and the Intrinsic Elongation of the LMC

    CERN Document Server

    Van der Marel, R P

    2001-01-01

    I construct a near-IR star count map of the LMC and demonstrate, using the viewing angles derived in Paper I, that the LMC is intrinsically elongated. I argue that this is due to the tidal force from the Milky Way. The near-IR data from the 2MASS and DENIS surveys are used to create a star count map of RGB and AGB stars, which is interpreted through ellipse fitting. The radial number density profile is approximately exponential with a scale-length 1.3-1.5 kpc. However, there is an excess density at large radii that may be due to the tidal effect of the Milky Way. The position angle and ellipticity profile converge to PA_maj = 189.3 +/- 1.4 degrees and epsilon = 0.199 +/- 0.008 for r > 5 deg. At large radii there is a drift of the center of the star count contours towards the near side of the plane, which can be undrestood as due to viewing perspective. The fact that PA_maj differes from the line of nodes position angle Theta = 122.5 +/- 8.3 (cf. Paper I) indicates that the LMC disk is not circular, but has an...

  9. Experimental (X-ray, FT-IR and UV-vis spectra) and theoretical methods (DFT study) of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol.

    Science.gov (United States)

    Demircioğlu, Zeynep; Albayrak, Çiğdem; Büyükgüngör, Orhan

    2014-07-15

    A suitable single crystal of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol, formulated as C15H15N1O2, reveals that the structure is adopted to its E configuration about the azomethine C=N double bond. The compound adopts a enol-imine tautomeric form with a strong intramolecular O-H⋯N hydrogen bond. The single crystal X-ray diffraction analysis at 296K crystallizes in the monoclinic space group P21/c with a = 13.4791(11) Å, b = 6.8251(3) Å, c = 18.3561(15) Å, α = 90°, β = 129.296(5)°, γ = 90° and Z = 4. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR and UV-vis spectrometry. Optimized molecular structure and harmonic vibrational frequencies have been investigated by DFT/B3LYP method with 6-31G(d,p) basis set. Stability of the molecule, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed by TD-DFT method and the relocation of the electron density were determined. The energetic behavior of the title compound has been examined in solvent media using polarizable continuum model (PCM). Molecular electrostatic potential (MEP), Mulliken population method and natural population analysis (NPA) have been studied. Nonlinear optical (NLO) properties were also investigated. In addition, frontier molecular orbitals analysis have been performed from the optimized geometry. An ionization potential (I), electron affinity (A), electrophilicity index (ω), chemical potential (μ), electronegativity (χ), hardness (η), and softness (S), have been investigated.

  10. The End of Helium Reionization at z ~= 2.7 Inferred from Cosmic Variance in HST/COS He II Lyα Absorption Spectra

    Science.gov (United States)

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

    2011-06-01

    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 ≃ 1 at z ~= 2.3 to ≳ 5 at z ~= 3.2, but with a large scatter of 2≲ τ_{eff,He II} ≲ 5 at 2.7 background, rather than density variations that are probed by the coeval H I forest. Semianalytic models of He II absorption require a strong decrease in the He II-ionizing background to explain the strong increase of the absorption at z >~ 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 II}≳ 3 in two of our five sightlines at z Technology, the University of California and NASA; it was made possible by the generous financial support of the W.M. Keck Foundation. Based on observations collected at the European Organization for Astronomical Research in the Southern Hemisphere, Chile (programs 166.A.-0106, 071.A-0066, 083.A-0421).

  11. Conformational stability, vibrational spectra, HOMO-LUMO and NBO analysis of 1,3,4-thiadiazolidine-2,5-dithione with experimental (FT-IR and FT-Raman) techniques and scaled quantum mechanical calculations.

    Science.gov (United States)

    Xavier, R John; Dinesh, P

    2013-09-01

    The experimental and theoretical study on the structure and vibrations of 1,3,4-thiadiazolidine-2,5-dithione (TDZD) is presented. The FT-IR spectra (4000-400 cm(-1)) and the FT-Raman spectra (4000-50 cm(-1)) of the title molecule have been recorded. The energies of TDZD were obtained for all the possible four conformers from HF and DFT with 6-311G(d,p) and 6-311++G(d,p) basis set calculations. From the computational results, conformer C4 is identified as the most stable conformers of TDZD. The spectroscopic and theoretical results are compared with the corresponding properties for TDZD of C4 conformer. The temperature dependence of thermodynamic properties has been analyzed. Molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO). The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. Information about the size, shape, charge density distribution, and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). The dipole moment (λ) and polarizability (α), anisotropy polarizability (Δα) and first hyperpolarizability (βtotal) of the molecule have been reported.

  12. Crystal and molecular structures, temperature dependence of the IR and Raman spectra and vibrational dynamics of aquo 4,6-dimethyl-5H-[1,2,3]triazolo[4,5-c]pyridine in a new zwitterionic form

    Science.gov (United States)

    Dymińska, Lucyna; Janczak, Jan; Sheweshen, Khalil Salem M.; Lorenc, Jadwiga; Hanuza, Jerzy

    2017-09-01

    The crystal and molecular structures of aquo 4,6-dimethyl-5H-[1,2,3]triazolo[4,5-c]pyridine in a zwitterionic form have been determined by X-ray diffraction and DFT quantum chemical calculations. The compound adopts a triclinic crystal structure, space group P-1 = Ci1 (No. 2) with Z = 2 and the unit cell parameters: a = 6.7452 Å, b = 9.5292 Å, c = 9.5554 Å and α = 69.279°, β = 73.951°, γ = 74.242°. The temperature dependence of its IR and Raman spectra have been measured and discussed in terms of proton transfer dynamics. The molecular structure and simulated vibrational spectra of the studied compound have been determined using the DFT B3LYP/6-311G(2d,2p) approach. Vibrational characteristics of a triazolo-pyridinium system in the studied compound has been proposed. A role of water molecules in stabilization of the compound space structure has been considered.

  13. High-accuracy measurements of OH(•) reaction rate constants and IR and UV absorption spectra: ethanol and partially fluorinated ethyl alcohols.

    Science.gov (United States)

    Orkin, Vladimir L; Khamaganov, Victor G; Martynova, Larissa E; Kurylo, Michael J

    2011-08-11

    Rate constants for the gas phase reactions of OH(•) radicals with ethanol and three fluorinated ethyl alcohols, CH(3)CH(2)OH (k(0)), CH(2)FCH(2)OH (k(1)), CHF(2)CH(2)OH (k(2)), and CF(3)CH(2)OH (k(3)) were measured using a flash photolysis resonance-fluorescence technique over the temperature range 220 to 370 K. The Arrhenius plots were found to exhibit noticeable curvature for all four reactions. The temperature dependences of the rate constants can be represented by the following expressions over the indicated temperature intervals: k(0)(220-370 K) = 5.98 × 10(-13)(T/298)(1.99) exp(+515/T) cm(3) molecule(-1) s(-1), k(0)(220-298 K) = (3.35 ± 0.06) × 10(-12) cm(3) molecule(-1) s(-1) [for atmospheric modeling purposes, k(0)(T) is essentially temperature-independent below room temperature, k(0)(220-298 K) = (3.35 ± 0.06) × 10(-12) cm(3) molecule(-1) s(-1)], k(1)(230-370 K) = 3.47 × 10(-14)(T/298)(4.49) exp(+977/T) cm(3) molecule(-1) s(-1), k(2)(220-370 K) = 3.87 × 10(-14)(T/298)(4.25) exp(+578/T) cm(3) molecule(-1) s(-1), and k(3)(220-370 K) = 2.48 × 10(-14)(T/298)(4.03) exp(+418/T) cm(3) molecule(-1) s(-1). The atmospheric lifetimes due to reactions with tropospheric OH(•) were estimated to be 4, 16, 62, and 171 days, respectively, under the assumption of a well-mixed atmosphere. UV absorption cross sections of all four ethanols were measured between 160 and 215 nm. The IR absorption cross sections of the three fluorinated ethanols were measured between 400 and 1900 cm(-1), and their global warming potentials were estimated.

  14. 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

    2015-05-01

    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.

  15. Conformational and structural studies of 1-chloropropane and 1-bromopropane from temperature-dependant FT-IR spectra of rare gas solutions and ab initio calculations

    Science.gov (United States)

    Durig, J. R.; Zhu, X.; Shen, S.

    2001-08-01

    Variable temperature (-55 to -150°C) studies of the infrared spectra (3500-400 cm -1) of 1-chloropropane (CH 3CH 2CH 2Cl) and 1-bromopropane (CH 3CH 2CH 2Br) dissolved in liquid krypton and xenon, respectively, have been recorded. Utilizing two conformer pairs in krypton solution for chloride and three conformer pairs in xenon solution for bromide, enthalpy differences of 52±3 cm -1 (0.62±0.06 kJ/mol) and 72±7 cm -1 (0.86±0.08 kJ/mol) were obtained for the chloride and bromide, respectively, with the gauche form being the more stable conformer for both molecules. From these data, it is estimated that 28 and 26% of trans form are present at ambient temperature for the chloride and bromide, respectively. The conformation stabilities, harmonic force constants, fundamental frequencies, infrared intensities and Raman activities have been obtained from RHF/6-31G(d) and/or MP2/6-31G(d) ab initio calculations for both halopropanes and these quantities have been compared to the experimental values when appropriate. The optimized geometries have also been obtained with several different ab initio basis sets with full electron correlation by the perturbation method up to MP2/6-311+G(2d,2p). The r0 structural parameters of both halopropanes have been obtained by combining the ab initio data with the previously reported microwave rotational constants for both conformers. The quantities are compared to the corresponding results for some similar molecules.

  16. Enhanced broadband near-IR luminescence and gain spectra of bismuth/erbium co-doped fiber by 830 and 980 nm dual pumping

    Directory of Open Access Journals (Sweden)

    Qiancheng Zhao

    2017-04-01

    Full Text Available A dual 830 and 980 nm pumping scheme is proposed aiming at broadening and flattening the spectral performance of bismuth/erbium codoped multicomponent fiber (BEDF. The spectral properties of distinct Bi active centers (BACs associated with germanium (BAC-Ge, aluminium (BAC-Al, phosphorus (BAC-P and silicon (BAC-Si are characterized under single pumping of 830 and 980 nm, respectively. Based on the emission slope efficiencies of BAC-Al (∼1100 nm and BAC-Si (∼1430 nm under single pumping of 830 and 980 nm, the dual pumping scheme with the optimal pump power ratio of 25 (980 nm VS 830 nm is determined to achieve flat, ultrabroadband luminescence spectra covering the wavelength range 950-1600 nm. The dual pumping scheme is further demonstrated on the on-off gain performance of BEDF. It is found under the pump power ratio of ∼8 (980 VS 830 nm, The gain spectrum has been flattened and broadened over 300 nm (1300-1600 nm with an average gain coefficient of ∼1.5 dBm-1. The spectral coverage is approximately 1.5 and 3 times wider compared to single pumping of 830 and 980 nm pumping, respectively. The energy level diagrams of 830 and 980 nm are also constructed separately in view of the optical characteristic, which further clarifies the advantage for dual pumping. The proposed dual 830 and 980 nm pumping scheme with the multicomponent BEDF shows great potential in various broadband optical applications such as uniform ASE source, broadband amplifier and tuneable laser in NIR band.

  17. Electronic spectra of 2- and 3-tolunitrile in the gas phase. II. Geometry changes from Franck-Condon fits of fluorescence emission spectra

    Science.gov (United States)

    Gmerek, Felix; Stuhlmann, Benjamin; Álvarez-Valtierra, Leonardo; Pratt, David W.; Schmitt, Michael

    2016-02-01

    We determined the changes of the geometries of 2- and 3-tolunitrile upon excitation to the lowest excited singlet states from Franck-Condon fits of the vibronic intensities in several fluorescence emission spectra and of the rotational constant changes upon excitation. These structural changes can be connected to the altered electron distribution in the molecules and are compared to the results of ab initio calculations. We show how the torsional barriers of the methyl groups in both components are used as probe of the molecular changes upon electronic excitation.

  18. Study of the terahertz spectra of crystalline materials using NDDO semi-empirical methods: polyethylene, poly(vinylidene fluoride) form II and $\\alpha$-D-glucose

    CERN Document Server

    Chamorro-Posada, P

    2016-01-01

    Semi-empirical quantum chemistry methods offer a very interesting compromise between accuracy and computational load. In order to assess the performance of NDDO methods in the interpretation of terahertz spectra, the low frequency vibration modes of three crystalline materials, namely, polyethylene, poly(vinylidene fluoride) form II and $\\alpha$-D-glucose have been studied using the PM6 and PM7 Hamiltonians and the results have been compared with the experimental data and former calculations. The results show good qualitative or semi-quantitative agreement with the experimentally observed terahertz spectra.

  19. Synthesis and characterisation of Cu(II), Ni(II), Mn(II), Zn(II) and VO(II) Schiff base complexes derived from o-phenylenediamine and acetoacetanilide

    Indian Academy of Sciences (India)

    N Raman; Y Pitchaikani Raja; A Kulandaisamy

    2001-06-01

    Neutral tetradentate N2O2 type complexes of Cu(II), Ni(II), Mn(II), Zn(II) and VO(II) have been synthesised using a Schiff base formed by the condensation of -phenylenediamine with acetoacetanilide in alcohol medium. All the complexes were characterised on the basis of their microanalytical data, molar conductance, magnetic susceptibility, IR, UV-Vis 1H NMR and ESR spectra. IR and UV-Vis spectral data suggest that all the complexes are square-planar except the Mn(II) and VO(II) chelates, which are of octahedral and square pyramidal geometry respectively. The monomeric and neutral nature of the complexes was confirmed by their magnetic susceptibility data and low conductance values. The ESR spectra of copper and vanadyl complexes in DMSO solution at 300 K and 77 K were recorded and their salient features are reported.

  20. In situ FT-IR and UV-vis spectroscopy of the low-temperature NO disproportionation mediated by solid state manganese(II) porphyrinates.

    Science.gov (United States)

    Martirosyan, Garik G; Azizyan, Arsen S; Kurtikyan, Tigran S; Ford, Peter C

    2006-05-15

    The heterogeneous reaction between NO gas and sublimed layers of manganese(II) porphyrinato complexes Mn(Por) (Por = TPP (tetraphenylporphyrinato dianion), TMP (tetramesitylporphyrinato dianion), or TPP(d20) (perdeuterated tetraphenylporphyrinato dianion)) has been monitored by IR and optical spectroscopy over the temperature range of 77 K to room temperature. These manganese porphyrins promote NO disproportionation to NO2 species and N2O, and the reaction proceeds via several distinct stages. At 90 K, the principal species observed spectrally are the nitric oxide dimer, cis-ONNO, two manganese nitrosyls, the simple NO adduct Mn(Por)(NO), and another intermediate (1) that is apparently critical to the disproportionation mechanism. This key intermediate is formed prior to N2O evolution, and proposals regarding its likely structure are offered. When the system is warmed to 130 K, the disproportionation products, N2O and the O-coordinated nitrito complex Mn(Por)(NO)(ONO) (2), are formed. IR spectral changes show that, upon further warming to 200 K, 2 isomerizes into the N-bonded nitro linkage isomer Mn(Por)(NO)(NO2) (3). After it is warmed to room temperature, the latter species loses NO and converts to the known 5-coordinate nitrito complex Mn(Por)(ONO) (4).

  1. Application of the multi-parameter SQM harmonic force field, and ESFF harmonic frequencies scaling procedures to the determination of the vibrational spectra of silicon- and sulfur(II)-containing compounds.

    Science.gov (United States)

    Borowski, Piotr; Ruiz, Tomas Peña; Barczak, Mariusz; Pilorz, Karol; Pasieczna-Patkowska, Sylwia

    2012-02-01

    Multi-parameter scaling techniques, such as Scaled Quantum Mechanical (SQM) force field [J. Am. Chem. Soc. 105 (1983) 7037-7047; J. Phys. Chem. A 102 (1998) 1412-1424] or Effective Scaling Frequency Factor (ESFF) [Chem. Phys. Lett. 446 (2007) 191-198; J. Mol. Spectrosc. 264 (2010) 66-74] techniques, are very powerful in the theoretical prediction of the vibrational spectra of complex molecules. In the present work sets of transferable SQM and ESFF scaling factors (within the valence coordinates based schemes) that can be applied to silicon- and sulfur(II)-containing compounds have been determined. A number of VDZ- and VTZ-quality basis sets were used in conjunction with the B3LYP density functional. Eight molecules typically used in the synthesis of silica-based materials were chosen, and theoretical modes were assigned to bands detected on their IR or Raman spectra. This set was augmented with a set of 10 auxiliary, sulfur(II)-containing molecules, for which only "pure" vibrations involving S-containing motifs were assigned. This led to the set of more than 600 individual vibrations. Five factors attributed to these motifs were optimized. Scaling factors attributed to the characteristic types of internal coordinates including the second-row atoms and chlorine, which are applicable to the present molecules were preset. Their values, optimized for Baker's training set of molecules [J. Phys. Chem. A 102 (1998) 1412-1424] for all basis sets considered in this work, were also found, extending thus the applicability of the multi-parameter scaling methods. New scaling factors exhibit low statistical uncertainties. Reasonable agreement between experimental and SQM- or ESFF-scaled frequencies was obtained even for the 6-31G* basis set (RMSSQM scaling factors were found to occasionally exhibit large deviations from unity, which is to be contrasted with ESFF scaling factors.

  2. A multi--wavelength study of the IRAS Deep Survey galaxy sample II. The far-IR properties

    CERN Document Server

    Mazzei, P; Bettoni, D

    2006-01-01

    We derive the 60\\mu local LF to sensitivity levels 10 times deeper than before, to investigate evolutionary effects up to a redshift of 0.37, and, using the 60/15\\mu bi-variate method, the poorly known 15\\mu local LF of galaxies. We exploited our ISOCAM observations of the IRAS Deep Survey (IDS) fields (Hacking and Houck 1987), to correct the $60mu fluxes for confusion effects and observational biases. We find indications of a significant incompleteness of the IDS sample, still one of the deepest far-IR selected galaxy samples, below \\simeq 80mJy (Mazzei et al. 2001). We have reliable identifications and spectroscopic redshifts for 100% of a complete subsample comprising 56 sources with S(60mu(m))> 80mJy. With our spectroscopic coverage we construct the 60mu LF for a sample complete down to 80 mJy. This LF extends over three orders of magnitude in luminosity, from 9 up to more than 12 in log(L_(60)/L_(\\odot)). Despite the fact that the redshift range of our sample exceeds z=0.3, the V/V_{max} test gives =0.51...

  3. Functionalization based on the substitutional flexibility: strong middle IR nonlinear optical selenides AX(II)(4)X(III)(5)Se12.

    Science.gov (United States)

    Lin, Hua; Chen, Ling; Zhou, Liu-Jiang; Wu, Li-Ming

    2013-08-28

    Seven nonlinear optical (NLO) active selenides in the middle IR region, AX(II)4X(III)5Se12 (A = K(+)-Cs(+); X(II) = Mn(2+), Cd(2+); X(III) = Ga(3+), In(3+)) adopting the KCd4Ga5S12-type structure, have been synthesized by high-temperature solid-state reaction of an elemental mixture with ACl flux. Their three-dimensional network structures are stacked by M9Se24-layers of vertex sharing MSe4 tetrahedra, of which each center is jointly occupied by X(II) and X(III) atoms. Studies suggest that such tetrahedral building units can be regarded as the "multi-functional sites", on which the Cd(2+)/Ga(3+) pair gives rise to the coexistence of NLO and thermochromic properties, and the Mn(2+)/In(3+) pair leads to the coexistence of NLO and magnetic properties. The density functional theory (DFT) studies and the cutoff-energy-dependent NLO coefficient analyses reveal that such "multi-functional sites" contribute to the origin of the second harmonic generation (SHG) that is ascribed to the electronic transitions from the Se-4p states to the ns, np states of X(II) and X(III) atoms. Remarkably, title compounds show very strong SHG at an incident wavelength of 2.05 μm, roughly 16-40 times that of commercial AgGaS2; among them, ACd4In5Se12 (A = Rb, Cs) represents the strongest SHG among chalcogenides to date.

  4. High Resolution STIS/HST and HIRES/Keck Spectra of Three Weak MgII Absorbers Toward PG 1634+706

    CERN Document Server

    Charlton, J C; Zonak, S G; Churchill, C W; Bond, N A; Rigby, J R

    2003-01-01

    High resolution optical (HIRES/Keck) and UV (STIS/HST) spectra, covering a large range of chemical transitions, are analyzed for three single-cloud weak MgII absorption systems along the line of sight toward the quasar PG 1634+706. Weak MgII absorption lines in quasar spectra trace metal-enriched environments that are rarely closely associated with the most luminous galaxies (>0.05L^*). The two weak MgII systems at z=0.81 and z=0.90 are constrained to have >=solar metallicity, while the metallicity of the z=0.65 system is not as well-constrained, but is consistent with >1/10th solar. These weak MgII clouds are likely to be local pockets of high metallicity in a lower metallicity environment. All three systems have two phases of gas, a higher density region that produces narrower absorption lines for low ionization transitions, such as MgII, and a lower density region that produces broader absorption lines for high ionization transitions, such as CIV. The CIV profile for one system (at z=0.81) can be fit with ...

  5. Polymorphs of Aspirin Solid-state IR-LD spectroscopic and quantitative determination in solid mixtures

    Science.gov (United States)

    Koleva, Bojidarka B.

    2006-12-01

    Solid-state linear-dichroic infrared (IR-LD) spectroscopy, using an orientation technique as a suspension in nematic liquid crystal, has been carried out of Aspirin polymorphs (forms I and II). Reducing-difference procedure for polarized IR-spectra interpretation has been applied for structural analysis of both modifications and the data have been compared with known crystallographic ones. A vibration assignment of forms I and II has been included and on this basis, a quantitative determination by FT-IR spectra for form I in mixtures with second one has been presented, using intensity ratio of 1606 cm -1 peak (characteristic for both forms) to 599 cm -1 one (attributed to form I). The obtained reliability is 99.78%.

  6. Experimental electron energy-loss spectra and cross sections for the 4/2/S - 4/2/P transition in Zn II

    Science.gov (United States)

    Chutjian, A.; Newell, W. R.

    1982-01-01

    Electron energy-loss spectra and differential cross sections are reported for inelastic scattering from Zn II. Measurements were carried out in a crossed electron beam-ion beam apparatus, at incident electron energies of 30, 40, 50, 60, 75, 85, and 100 eV, and at a scattering angle of 14 deg. The present results are the first reported measurements of inelastic electron scattering from an ion.

  7. Quantitative gas analysis with FT-IR

    DEFF Research Database (Denmark)

    Bak, J.; Larsen, A.

    1995-01-01

    Calibration spectra of CO in the 2.38-5100 ppm concentration range (22 spectra) have been measured with a spectral resolution of 4 cm(-1), in the mid-IR (2186-2001 cm(-1)) region, with a Fourier transform infrared (FT-IR) instrument. The multivariate calibration method partial least-squares (PLS1...

  8. An experimental and theoretical investigation of Acenaphthene-5-boronic acid: conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra.

    Science.gov (United States)

    Karabacak, Mehmet; Sinha, Leena; Prasad, Onkar; Asiri, Abdullah M; Cinar, Mehmet

    2013-11-01

    The solid state Fourier transform infrared (FT-IR) and FT-Raman spectra of Acenaphthene-5-boronic acid (AN-5-BA), have been recorded in the range 4000-400cm(-1) and 4000-10cm(-1), respectively. Density functional theory (DFT), with the B3LYP functional was used for the optimization of the ground state geometry and simulation of the infrared and Raman spectra of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes and the normal modes were assigned by a scaled quantum mechanical (SQM) force field approach. Hydrogen-bonded dimer of AN-5-BA, optimized by counterpoise correction, has also been studied by B3LYP at the 6-311++G(d,p) level and the effects of molecular association through O-H⋯O hydrogen bonding have been discussed. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by Gauge-Including Atomic Orbital (GIAO) method. Natural bond orbital (NBO) analysis has been applied to study stability of the molecule arising from charge delocalization. UV spectrum of the title compound was also recorded and the electronic properties, such as frontier orbitals, and band gap energies were measured by TD-DFT approach. The first order hyperpolarizability 〈β〉, its components and associated properties such as average polarizability and anisotropy of the polarizability (α and Δα) of AN-5-BA was calculated using the finite-field approach.

  9. Spitzer IRS Observations of Class I/II Objects in Taurus: Composition, Temperature and Thermal History of the Circumstellar Ices

    CERN Document Server

    Zasowski, G; Watson, Dan M; Furlan, E; Bohac, C J; Hull, C; Green, J D

    2007-01-01

    We present observations of Taurus-Auriga Class I/II protostars obtained with the Spitzer InfraRed Spectrograph. Detailed spectral fits to the 6 and 15 micron features are made, using publicly-available laboratory data, to constrain the molecular composition, abundances, and levels of thermal processing along the lines of sight. We provide an inventory of the molecular environments observed, which have an average composition dominated by water ice with ~12% CO_2 (abundance relative to H_2O), >~2-9% CH_3OH, <~14% NH_3, ~4% CH_4, ~2% H_2CO, ~0.6% HCOOH, and ~0.5% SO_2. We find CO_2/H_2O ratios nearly equivalent to those observed in cold clouds and lines of sight toward the galactic center. The unidentified 6.8 micron profile shapes vary from source to source, and it is shown to be likely that even combinations of the most common candidates (NH_4+ and CH_3OH) are inadequate to explain the feature fully. We discuss correlations among SED spectral indices, abundance ratios, and thermally-processed ice fractions ...

  10. Photoaquation Mechanism of Hexacyanoferrate(II) Ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies.

    Science.gov (United States)

    Reinhard, Marco; Auböck, Gerald; Besley, Nicholas A; Clark, Ian P; Greetham, Gregory M; Hanson-Heine, Magnus W D; Horvath, Raphael; Murphy, Thomas S; Penfold, Thomas J; Towrie, Michael; George, Michael W; Chergui, Majed

    2017-05-31

    Ferrous iron(II) hexacyanide in aqueous solutions is known to undergo photoionization and photoaquation reactions depending on the excitation wavelength. To investigate this wavelength dependence, we implemented ultrafast two-dimensional UV transient absorption spectroscopy, covering a range from 280 to 370 nm in both excitation and probing, along with UV pump/visible probe or time-resolved infrared (TRIR) transient absorption spectroscopy and density functional theory (DFT) calculations. As far as photoaquation is concerned, we find that excitation of the molecule leads to ultrafast intramolecular relaxation to the lowest triplet state of the [Fe(CN)6](4-) complex, followed by its dissociation into CN(-) and [Fe(CN)5](3-) fragments and partial geminate recombination, all within <0.5 ps. The subsequent time evolution is associated with the [Fe(CN)5](3-) fragment going from a triplet square pyramidal geometry, to the lowest triplet trigonal bipyramidal state in 3-4 ps. This is the precursor to aquation, which occurs in ∼20 ps in H2O and D2O solutions, forming the [Fe(CN)5(H2O/D2O)](3-) species, although some aquation also occurs during the 3-4 ps time scale. The aquated complex is observed to be stable up to the microsecond time scale. For excitation below 310 nm, the dominant channel is photooxidation with a minor aquation channel. The photoaquation reaction shows no excitation wavelength dependence up to 310 nm, that is, it reflects a Kasha Rule behavior. In contrast, the photooxidation yield increases with decreasing excitation wavelength. The various intermediates that appear in the TRIR experiments are identified with the help of DFT calculations. These results provide a clear example of the energy dependence of various reactive pathways and of the role of spin-states in the reactivity of metal complexes.

  11. 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.

    Science.gov (United States)

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

    2017-08-08

    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 (CHCl3) 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.

  12. Correlation between UV-VIS spectra and the structure of Cu(II) complexes with hydrogenated dextran in alkaline solutions

    OpenAIRE

    Nikolić Goran S.; Cakić Milorad D.; Mitić Žarko J.; Nikolić Ružica S.; Ilić Ljubomir A.

    2005-01-01

    UV-VIS spectrophotometric investigations of Cu(II) complexes with hydroge-nated dextran showed that the complexation of Cu(II)-ions began at pH > 7. The formation of Cu(II) complexes with dextran monomer units was observed at pH 7-12. With further increase in solution pH > 12, the Cu(II)-dextran complex decomposed to Cu(OH)42~-ions and dextran. With increasing solution pH the absorption maximum of complex solutions increased and shifted to shorter wavelength (hypsochromic shift) compare...

  13. Deriving the Extinction to Young Stellar Objects using [Fe II] Near-infrared Emission Lines: Prescriptions from GIANO High-resolution Spectra

    Science.gov (United States)

    Pecchioli, T.; Sanna, N.; Massi, F.; Oliva, E.

    2016-07-01

    The near-infrared (NIR) emission lines of Fe+ at 1.257, 1.321, and 1.644 μm share the same upper level; their ratios can then be exploited to derive the extinction to a line emitting region once the relevant spontaneous emission coefficients are known. This is commonly done, normally from low-resolution spectra, in observations of shocked gas from jets driven by Young Stellar Objects. In this paper we review this method, provide the relevant equations, and test it by analyzing high-resolution (R ∼ 50,000) NIR spectra of two young stars, namely the Herbig Be star HD 200775 and the Be star V1478 Cyg, which exhibit intense emission lines. The spectra were obtained with the new GIANO echelle spectrograph at the Telescopio Nazionale Galileo. Notably, the high-resolution spectra allowed checking the effects of overlapping telluric absorption lines. A set of various determinations of the Einstein coefficients are compared to show how much the available computations affect extinction derivation. The most recently obtained values are probably good enough to allow reddening determination within 1 visual mag of accuracy. Furthermore, we show that [Fe ii] line ratios from low-resolution pure emission-line spectra in general are likely to be in error due to the impossibility to properly account for telluric absorption lines. If low-resolution spectra are used for reddening determinations, we advice that the ratio 1.644/1.257, rather than 1.644/1.321, should be used, being less affected by the effects of telluric absorption lines.

  14. Dust Properties of C ii Detected z ˜ 5.5 Galaxies: New HST/WFC3 Near-IR Observations

    Science.gov (United States)

    Barisic, I.; Faisst, A. L.; Capak, P. L.; Pavesi, R.; Riechers, D. A.; Scoville, N. Z.; Cooke, K.; Kartaltepe, J. S.; Casey, C. M.; Smolcic, V.

    2017-08-01

    We examine the rest-frame ultraviolet (UV) properties of 10 [C ii]λ158 μm-detected galaxies at z ˜ 5.5 in COSMOS using new Hubble Space Telescope/Wide Field Camera 3 near-infrared imaging. Together with pre-existing 158 μm continuum and [C ii] line measurements by the Atacama Large Millimeter/submillimeter Array, we study their dust attenuation properties on the IRX-β diagram, which connects the total dust emission (\\propto {IRX}={log}({L}{FIR}/{L}1600)) to the line-of-sight dust column (∝ β). We find systematically bluer UV continuum spectral slopes (β) compared to previous low-resolution ground-based measurements, which relieves some of the tension between models of dust attenuation and observations at high redshifts. While most of the galaxies are consistent with local starburst or Small Magellanic Cloud-like dust properties, we find galaxies with low IRX values and a large range in β that cannot be explained by models of a uniform dust distribution well mixed with stars. A stacking analysis of Keck/DEIMOS optical spectra indicates that these galaxies are metal-poor with young stellar populations that could significantly alter their spatial dust distribution.

  15. The Mid-IR Properties of Starburst Galaxies from Spitzer-IRS Spectroscopy

    CERN Document Server

    Brandl, B R; Spoon, H W W; Devost, D; Sloan, G C; Guilles, S; Wu, Y; Houck, J R; Armus, L; Weedman, D W; Charmandaris, V; Appleton, P N; Soifer, B T; Hao, L; Marshall, J A; Higdon, S J; Herter, T L

    2006-01-01

    We present 5-38um mid-infrared spectra at a spectral resolution of R~65-130 of a large sample of 22 starburst nuclei taken with the Infrared Spectrograph IRS on board the Spitzer Space Telescope. The spectra show a vast range in starburst SEDs. The silicate absorption ranges from essentially no absorption to heavily obscured systems with an optical depth of tau(9.8um)~5. The spectral slopes can be used to discriminate between starburst and AGN powered sources. The monochromatic continuum fluxes at 15um and 30um enable a remarkably accurate estimate of the total infrared luminosity of the starburst. We find that the PAH equivalent width is independent of the total starburst luminosity L_IR as both continuum and PAH feature scale proportionally. However, the luminosity of the 6.2um feature scales with L_IR and can be used to approximate the total infrared luminosity of the starburst. Although our starburst sample covers about a factor of ten difference in the [NeIII]/[NeII] ratio, we found no systematic correla...

  16. Precious Metals in SDSS Quasar Spectra II: Tracking the Evolution of Strong, 0.4 < z < 2.3 MgII Absorbers with Thousands of Systems

    CERN Document Server

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

    2013-01-01

    We have performed an analysis of over 34,000 MgII doublets at 0.36 2.3, while the W_r >= 1 \\AA absorber line density grew, dN_MgII/dX, by roughly 45%. Finally, we explore the different evolution of various absorber populations---damped Lyman-alpha absorbers, Lyman-limit systems, strong CIV absorbers, and strong and weaker MgII systems---across cosmic time (0 < z < 6).

  17. [Study on the processing of leech by FTIR and 2D-IR correlation spectroscopy].

    Science.gov (United States)

    Li, Bing-Ning; Wu, Yan-Wen; Ouyang, Jie; Sun, Su-Qin; Chen, Shun-Cong

    2011-04-01

    The chemical differences of traditional Chinese medicine leech before and after processing were analyzed by FTIR and two-dimensional correlation infrared (2D-IR) spectroscopy. The result showed that the leech was high in protein, with characteristic peaks of amide I, II bands. Comparing the IR spectra of samples, the primary difference was that the characteristic peak of fresh leech was at 1 543 cm(-1), while that of crude and processed leech was at 1 535 cm(-1). A 2D-IR spectrum with heating perturbation was used to track the processing dynamics of leech In the 2D-IR correlation spectra, fresh leech exhibited stronger automatic peaks of the amide I and II bands than that of processed leech, which indicates that the protein components of the fresh leech were more sensitive to heat perturbation than the processed one. Moreover, the result of FTIR and 2D-IR correlation spectra validated that the 3-dimensional structure of protein was damaged and hydrogen bonds were broken after processing, which resulted in the inactivation of protein. The fatty acids and cholesterol components of leech were also oxidized in this process.

  18. Full quantitative multiple-scattering analysis of X-ray absorption spectra: application to potassium hexacyanoferrat(II) and -(III) complexes.

    Science.gov (United States)

    Hayakawa, Kuniko; Hatada, Keisuke; D'Angelo, Paola; Della Longa, Stefano; Natoli, Calogero R; Benfatto, Maurizio

    2004-12-01

    A recently developed method to the full quantitative analysis of the XAS spectra extending from the absorption edge to the high-energy region is presented. This method is based on the use of two independent approaches to the analysis of the EXAFS and XANES data, the well-known GNXAS and the newly developed MXAN procedures. Herein, we report the application of this technique to two iron complexes of known structure where multiple-scattering effects are prominent, the potassium hexacyanoferrat(II) and -(III) crystals and aqueous solutions. The structural parameters obtained from refinements using the two methods are equal and compare quite well with crystallographic values. Small discrepancies between the experimental and calculated XANES spectra have been observed, and their origin has been investigated in the framework of non-muffin-tin correction. The ligand dependence of the theoretical spectra has been also examined. Analysis of the whole energy range of the XAS spectra has been found to be useful in elucidating both the type of ligands and the geometry of iron sites. These results are of particular use in studying the geometrical environment of metallic sites in proteins and complexes of chemical interest.

  19. Interference effects in the sum frequency generation spectra of thin organic films. II: Applications to different thin-film systems.

    Science.gov (United States)

    Tong, Yujin; Zhao, Yanbao; Li, Na; Ma, Yunsheng; Osawa, Masatoshi; Davies, Paul B; Ye, Shen

    2010-07-21

    In this paper, the results of the modeling calculations carried out for predicting the interference effects expected in the sum frequency generation (SFG) spectra of a specific thin-layer system, described in the accompanying paper, are tested by comparing them with the experimental spectra obtained for a real thin-layer film comprising an organic monolayer/variable thickness dielectric layer/gold substrate. In this system, two contributions to the SFG spectra arise, a resonant contribution from the organic film and a nonresonant contribution from the gold substrate. The modeling calculations are in excellent agreement with the experimental spectra over a wide range of thicknesses and for different polarization combinations. The introduction of another resonant monolayer adjacent to the gold substrate and with the molecules having a reverse orientation has a significant affect on the spectral shapes which is predicted. If a dielectric substrate such as CaF(2) is used instead of a gold substrate, only the spectral intensities vary with the film thickness but not the spectral shapes. The counterpropagating beam geometry will change both the thickness dependent spectral shapes and the intensity of different vibrational modes in comparison with a copropagating geometry. The influences of these experimental factors, i.e., the molecular orientational structure in the thin film, the nature of the substrate, and the selected incident beam geometry, on the experimental SFG spectra are quantitatively predicted by the calculations. The thickness effects on the signals from a SFG active monolayer contained in a thin liquid-layer cell of the type frequently used for in situ electrochemical measurements is also discussed. The modeling calculation is also valid for application to other thin-film systems comprising more than two resonant SFG active interfaces by appropriate choice of optical geometries and relevant optical properties.

  20. HOMO-LUMO, UV, NLO, NMR and vibrational analysis of 3-methyl-1-phenylpyrazole using FT-IR, FT-RAMAN FT-NMR spectra and HF-DFT computational methods

    Science.gov (United States)

    Carthigayan, K.; Xavier, S.; Periandy, S.

    2015-05-01

    In this paper, the spectral analysis of 3-methyl-1-phenylpyrazole is carried out using the FT-IR, FT Raman, FT NMR and UV-Vis spectra with the help of quantum mechanical computations using HF and density functional theories. The different conformers of the compound and their minimum energies are studied using B3LYP functional with 6-311+G (d, p) basis set and the most stable conformer with minimum energy was identified and the same conformer was used for further computations. The computed wave numbers from different methods are scaled so as to agree with the experimental values and the scaling factors are reported. All the modes of vibrations are assigned and the structure the molecule is analyzed in terms of parameters like bond length, bond angle and dihedral angle predicted by both HF and B3LYP methods with 6-311+G (d, p) and 6-311++G (d, p) basis sets. The values of dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the molecule are reported, using which the non-linear property of the molecule is discussed. The HOMO-LUMO mappings are reported which reveals the different charge transfer possibilities within the molecule. The isotropic chemical shifts predicted for 1H and 13C atoms using gauge invariant atomic orbital (GIAO) theory show good agreement with experimental shifts. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. The thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures are also calculated.

  1. Analysis of the structure and the FT-IR and Raman spectra of 2-(4-nitrophenyl)-4H-3,1-benzoxazin-4-one. Comparisons with the chlorinated and methylated derivatives

    Science.gov (United States)

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

    2017-07-01

    In this work, the structural, topological and vibrational properties of the monomer and three dimers of the 2-(4-nitrophenyl)-4H-3,1-benzoxazin-4-one (NPB) derivative were studied combining the experimental FTIR and FT-Raman spectra in the solid phase with DFT calculations. Here, Natural Bond Orbital (NBO), Atoms in Molecules (AIM) and HOMO and LUMO calculations were performed by using the hybrid B3LYP/6-31G*and B3LYP/6-311++G** methods in order to compute those properties and to predict their reactivities. The comparisons with the properties reported for the chlorinated (Cl-PB) and methylated (CH3-PB) derivatives at the same levels of theory can be clearly justified by the activating (CH3) and deactivating (NO2 and Cl) characteristics of the different groups linked to oxaxin rings. The NBO and AIM studies evidence the following stability orders: Cl-PB > NO2-PB > CH3-PB in very good concordance with the f(νC23-X26) force constants values. The frontier orbitals analyses reveal that the Cl-PB and NO2-PB derivatives have good stabilities and high chemical hardness while CH3-PB has a higher chemical reactivity. On the other hand, the complete vibrational assignments for monomer and dimers species of NPB were presented. The presence of the IR bands at 1574 and 1037 cm-1 and, of the Raman bands at 1571 and 1038 cm-1 support clearly the presence of the different dimeric species proposed for NPB.

  2. Interpreting effects of structure variations induced by temperature and pressure on luminescence spectra of platinum(II) bis(dithiocarbamate) compounds.

    Science.gov (United States)

    Poirier, Stéphanie; Roberts, Ryan J; Le, Debbie; Leznoff, Daniel B; Reber, Christian

    2015-04-20

    Luminescence spectra of two square-planar dithiocarbamate complexes of platinum(II) with different steric bulk, platinum(II) bis(dimethyldithiocarbamate) (Pt(MeDTC)2) and platinum(II) bis(di(o-pyridyl)dithiocarbamate) (Pt(dopDTC)2), are presented at variable temperature and pressure. The spectra show broad d-d luminescence transitions with maxima at approximately 13500 cm(-1) (740 nm). Variations of the solid-state spectra with temperature and pressure reveal intrinsic differences due to subtle variations of molecular and crystal structures, reported at 100 and 296 K for Pt(dopDTC)2. Luminescence maxima of Pt(MeDTC)2 shift to higher energy as temperature increases by +320 cm(-1) for an increase by 200 K, mainly caused by a bandwidth increase from 3065 to 4000 cm(-1) on the high-energy side of the band over the same temperature range. Luminescence maxima of Pt(dopDTC)2 shift in the opposite direction by -460 cm(-1) for a temperature increase by 200 K. The bandwidth of approximately 2900 cm(-1) does not vary with temperature. Both ground and emitting-state properties and subtle structural differences between the two compounds lead to this different behavior. Luminescence maxima measured at variable pressure show shifts to higher energy by +47 ± 3 and +11 ± 1 cm(-1)/kbar, for Pt(MeDTC)2 and Pt(dopDTC)2, respectively, a surprising difference by a factor of 4. The crystal structures indicate that decreasing intermolecular interactions with increasing pressure are likely to contribute to the exceptionally high shift for Pt(MeDTC)2.

  3. High Spatial Resolution Spectroscopy of W51 IRS2E and IRS2W: Two Very Massive Young Stars in Early Formation Stages

    CERN Document Server

    Barbosa, C L; Conti, P S; Damineli, A; Figueredo, E

    2008-01-01

    We present $K$-band spectra of the near infrared counterparts to IRS2E and IRS2W which is associated with the ultracompact HII region W51d, both of them embedded sources in the Galactic compact HII region W51 IRS2. The high spatial resolution observations were obtained with the laser guide star facility and Near infrared Integral Field Spectrograph (NIFS) mounted at the Gemini North observatory. The spectrum of the ionizing source of W51d shows the photospheric features NIII (21155 \\AA) in emission and HeII (21897 \\AA) in absorption which lead us to classify it as an young O3 type star. We detected CO overtone in emission at 23000 \\AA in the spectrum of IRS2E, suggesting that it is a massive young object still surrounded by an accretion disc, probably transitioning from the hot core phase to an ultracompact HII region.

  4. Vibrational Spectroscopy of the Electrode-Solution Interphase. II. Use of FTIR Spectroscopy for Recording IR Spectra of Radical Ion Intermediates.

    Science.gov (United States)

    1982-08-18

    new bands, a strong nbsor;Ption at 1464 anion radical and neutral TCW. This point will to the subject cm " 1 and a weaker absorption at 1340 cm-, are...species (shifted from ltS cm - 1 ) and the latter is at the position expected for the combination The technique described is a very powerful new method for...110aidc 2270 Mirsand Aradsa At... mat.~ty It as EIClo~ec~ caeran"ft of Ckaiett? eb..C1,eaeI la "t ot Dr. eucm Catle Sotat t Library Dr. P. It,.htcl

  5. Microwave Synthesis, Spectral, Thermal and Antimicrobial Studies of Some Co(II), Ni(II) and Cu(II) Complexes Containing 2-Aminothiazole Moiety

    OpenAIRE

    A. P. Mishra; H. Purwar; Rajendra K. Jain; S.K Gupta

    2012-01-01

    Some new Schiff base metal complexes of Co(II), Ni(II) and Cu(II) derived from 4-chlorobenzylidene-2-aminothiazole (CAT) and 2-nitrobenzylidene-2-aminothiazole (NAT) have been synthesized by conventional as well as microwave methods. These compounds have been characterized by elemental analysis, FT-IR, FAB-mass, molar conductance, electronic spectra, ESR, magnetic susceptibility, thermal, electrical conductivity and XRD analysis. The complexes are coloured and stable in air. Analytical data r...

  6. 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

    2014-07-01

    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.

  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

    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)

    2008-06-15

    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.

  8. New Perfluorophtalate Complexes of Platinum(II) With Chemotherapeutic Potential

    OpenAIRE

    de Oliveira, M. B.; J. Miller; Banks, R. E.; Kelland, L R; McAuliffe, C. A.; Mahmood, N; Rowland, I. J.

    1996-01-01

    Two new platinum(II) complexes have been synthesized and their anti-tumour and anti-HIV activities have been evaluated. The new complexes are: (i) cis-tetrafluorophthalate-ammine-morpholine-platinum(II) or MMF3 and (ii) cis-tetrafluorophthalate- ammine-piperidine-platinum(II) or MPF4. They were characterized by elemental analysis, IR spectra and 1H and 13C NMR spectra. They were tested against five human ovarian carcinoma cell lines, viz., CH1, CH1cisR, A2780, A2780cisR and SKOV-3. They were ...

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

    Science.gov (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.

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

    Science.gov (United States)

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

    2017-04-01

    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

  11. 利用二元体系的C-H红外光谱推算汽液平衡数据%Prediction of Vapor-Liquid Equilibrium Data from C-H Band Shift of IR Spectra in Some Binary Systems

    Institute of Scientific and Technical Information of China (English)

    朱霄; 姚加; 李浩然; 韩世钧

    2007-01-01

    Prediction of vapor-liquid equilibrium (VLE) is extremely necessary to separate liquid mixture in chemical production, especially when the required experimental data are difficult to measure, or the measurement is not economical. The infinite dilution activities can be used to predict VLE. However, it needs both thc ends of the activities that are difficult to obtain for many systems. In the present study, a new model is proposed for correlating the frequency shift of C-H stretching band of IR spectra over the whole concentration. Investigated mixtures include water/2-propanol, water/N, N-dimethylformamide (DMF), water/methanol, water/ethanol, water/1, 4-dioxane,and water/dimethylsulfoxidc (DMSO) systems. Simultaneous correlations of C-H frequency shift and VLE data arc made. Furthermore, the VLE data were predicted with satisfactory results by the parameters obtained from IR spectra coupled with one of the infinite dilution activity coefficients.

  12. Gamma-ray blazar spectra with H.E.S.S. II mono analysis: The case of PKS 2155-304 and PG 1553+113

    Science.gov (United States)

    H.E.S.S. Collaboration; Abdalla, H.; Abramowski, A.; Aharonian, F.; Ait Benkhali, F.; Akhperjanian, A. G.; Andersson, T.; Angüner, E. O.; Arrieta, M.; Aubert, P.; Backes, M.; Balzer, A.; Barnard, M.; Becherini, Y.; Becker Tjus, J.; Berge, D.; Bernhard, S.; Bernlöhr, K.; Blackwell, R.; Böttcher, M.; Boisson, C.; Bolmont, J.; Bordas, P.; Brun, F.; Brun, P.; Bryan, M.; Bulik, T.; Capasso, M.; Carr, J.; Casanova, S.; Cerruti, M.; Chakraborty, N.; Chalme-Calvet, R.; Chaves, R. C. G.; Chen, A.; Chevalier, J.; Chrétien, M.; Colafrancesco, S.; Cologna, G.; Condon, B.; Conrad, J.; Couturier, C.; Cui, Y.; Davids, I. D.; Degrange, B.; Deil, C.; Devin, J.; deWilt, P.; Dirson, L.; Djannati-Ataï, A.; Domainko, W.; Donath, A.; Drury, L. O.'C.; Dubus, G.; Dutson, K.; Dyks, J.; Edwards, T.; Egberts, K.; Eger, P.; Ernenwein, J.-P.; Eschbach, S.; Farnier, C.; Fegan, S.; Fernandes, M. V.; Fiasson, A.; Fontaine, G.; Förster, A.; Funk, S.; Füßling, M.; Gabici, S.; Gajdus, M.; Gallant, Y. A.; Garrigoux, T.; Giavitto, G.; Giebels, B.; Glicenstein, J. F.; Gottschall, D.; Goyal, A.; Grondin, M.-H.; Hadasch, D.; Hahn, J.; Haupt, M.; Hawkes, J.; Heinzelmann, G.; Henri, G.; Hermann, G.; Hervet, O.; Hillert, A.; Hinton, J. A.; Hofmann, W.; Hoischen, C.; Holler, M.; Horns, D.; Ivascenko, A.; Jacholkowska, A.; Jamrozy, M.; Janiak, M.; Jankowsky, D.; Jankowsky, F.; Jingo, M.; Jogler, T.; Jouvin, L.; Jung-Richardt, I.; Kastendieck, M. A.; Katarzyński, K.; Katz, U.; Kerszberg, D.; Khélifi, B.; Kieffer, M.; King, J.; Klepser, S.; Klochkov, D.; Kluźniak, W.; Kolitzus, D.; Komin, Nu.; Kosack, K.; Krakau, S.; Kraus, M.; Krayzel, F.; Krüger, P. P.; Laffon, H.; Lamanna, G.; Lau, J.; Lees, J.-P.; Lefaucheur, J.; Lefranc, V.; Lemière, A.; Lemoine-Goumard, M.; Lenain, J.-P.; Leser, E.; Lohse, T.; Lorentz, M.; Liu, R.; López-Coto, R.; Lypova, I.; Marandon, V.; Marcowith, A.; Mariaud, C.; Marx, R.; Maurin, G.; Maxted, N.; Mayer, M.; Meintjes, P. J.; Meyer, M.; Mitchell, A. M. W.; Moderski, R.; Mohamed, M.; Mohrmann, L.; Morå, K.; Moulin, E.; Murach, T.; de Naurois, M.; Niederwanger, F.; Niemiec, J.; Oakes, L.; O'Brien, P.; Odaka, H.; Öttl, S.; Ohm, S.; Ostrowski, M.; Oya, I.; Padovani, M.; Panter, M.; Parsons, R. D.; Paz Arribas, M.; Pekeur, N. W.; Pelletier, G.; Perennes, C.; Petrucci, P.-O.; Peyaud, B.; Pita, S.; Poon, H.; Prokhorov, D.; Prokoph, H.; Pühlhofer, G.; Punch, M.; Quirrenbach, A.; Raab, S.; Reimer, A.; Reimer, O.; Renaud, M.; de los Reyes, R.; Rieger, F.; Romoli, C.; Rosier-Lees, S.; Rowell, G.; Rudak, B.; Rulten, C. B.; Sahakian, V.; Salek, D.; Sanchez, D. A.; Santangelo, A.; Sasaki, M.; Schlickeiser, R.; Schüssler, F.; Schulz, A.; Schwanke, U.; Schwemmer, S.; Settimo, M.; Seyffert, A. S.; Shafi, N.; Shilon, I.; Simoni, R.; Sol, H.; Spanier, F.; Spengler, G.; Spies, F.; Stawarz, Ł.; Steenkamp, R.; Stegmann, C.; Stinzing, F.; Stycz, K.; Sushch, I.; Tavernet, J.-P.; Tavernier, T.; Taylor, A. M.; Terrier, R.; Tibaldo, L.; Tiziani, D.; Tluczykont, M.; Trichard, C.; Tuffs, R.; Uchiyama, Y.; van der Walt, D. J.; van Eldik, C.; van Soelen, B.; Vasileiadis, G.; Veh, J.; Venter, C.; Viana, A.; Vincent, P.; Vink, J.; Voisin, F.; Völk, H. J.; Vuillaume, T.; Wadiasingh, Z.; Wagner, S. J.; Wagner, P.; Wagner, R. M.; White, R.; Wierzcholska, A.; Willmann, P.; Wörnlein, A.; Wouters, D.; Yang, R.; Zabalza, V.; Zaborov, D.; Zacharias, M.; Zdziarski, A. A.; Zech, A.; Zefi, F.; Ziegler, A.; Żywucka, N.; LAT Collaboration; Ackermann, M.; Ajello, M.; Baldini, L.; Barbiellini, G.; Bellazzini, R.; Blandford, R. D.; Bonino, R.; Bregeon, J.; Bruel, P.; Buehler, R.; Caliandro, G. A.; Cameron, R. A.; Caragiulo, M.; Caraveo, P. A.; Cavazzuti, E.; Cecchi, C.; Chiang, J.; Chiaro, G.; Ciprini, S.; Cohen-Tanugi, J.; Costanza, F.; Cutini, S.; D'Ammando, F.; de Palma, F.; Desiante, R.; Di Lalla, N.; Di Mauro, M.; Di Venere, L.; Donaggio, B.; Favuzzi, C.; Focke, W. B.; Fusco, P.; Gargano, F.; Gasparrini, D.; Giglietto, N.; Giordano, F.; Giroletti, M.; Guillemot, L.; Guiriec, S.; Horan, D.; Jóhannesson, G.; Kamae, T.; Kensei, S.; Kocevski, D.; Larsson, S.; Li, J.; Longo, F.; Loparco, F.; Lovellette, M. N.; Lubrano, P.; Maldera, S.; Manfreda, A.; Mazziotta, M. N.; Michelson, P. F.; Mizuno, T.; Monzani, M. E.; Morselli, A.; Negro, M.; Nuss, E.; Orienti, M.; Orlando, E.; Paneque, D.; Perkins, J. S.; Pesce-Rollins, M.; Piron, F.; Pivato, G.; Porter, T. A.; Principe, G.; Rainò, S.; Razzano, M.; Simone, D.; Siskind, E. J.; Spada, F.; Spinelli, P.; Thayer, J. B.; Torres, D. F.; Torresi, E.; Troja, E.; Vianello, G.; Wood, K. S.

    2017-04-01

    Context. The addition of a 28 m Cherenkov telescope (CT5) to the H.E.S.S. array extended the experiment's sensitivityto lower energies. The lowest energy threshold is obtained using monoscopic analysis of data taken with CT5, providing access to gamma-ray energies below 100 GeV for small zenith angle observations. Such an extension of the instrument's energy range is particularly beneficial for studies of active galactic nuclei with soft spectra, as expected for those at a redshift ≥0.5. The high-frequency peaked BL Lac objects PKS 2155-304 (z = 0.116) and PG 1553+113 (0.43 100 GeV interpreted as being due to interactions with the extragalactic background light (EBL). Aims: The aims of this work are twofold: to demonstrate the monoscopic analysis of CT5 data with a low energy threshold, and to obtain accurate measurements of the spectral energy distributions (SED) of PKS 2155-304 and PG 1553+113 near their SED peaks at energies ≈100 GeV. Methods: Multiple observational campaigns of PKS 2155-304 and PG 1553+113 were conducted during 2013 and 2014 using the full H.E.S.S. II instrument (CT1-5). A monoscopic analysis of the data taken with the new CT5 telescope was developed along with an investigation into the systematic uncertainties on the spectral parameters which are derived from this analysis. Results: Using the data from CT5, the energy spectra of PKS 2155-304 and PG 1553+113 were reconstructed down to conservative threshold energies of 80 GeV for PKS 2155-304, which transits near zenith, and 110 GeV for the more northern PG 1553+113. The measured spectra, well fitted in both cases by a log-parabola spectral model (with a 5.0σ statistical preference for non-zero curvature for PKS 2155-304 and 4.5σ for PG 1553+113), were found consistent with spectra derived from contemporaneous Fermi-LAT data, indicating a sharp break in the observed spectra of both sources at E ≈ 100 GeV. When corrected for EBL absorption, the intrinsic H.E.S.S. II mono and Fermi

  13. Density functional theory calculations on the molecular structures and vibration spectra of platinum(II) antitumor drugs.

    Science.gov (United States)

    Gao, Hongwei; Xia, FengYi; Huang, ChangJiang; Lin, Kuangfei

    2011-04-01

    A comparison of six density functional theory (DFT) methods and six basis sets for predicting the molecular structures and vibration spectra of cisplatin is reported. The theoretical results are discussed and compared with the experimental data. It is remarkable that LSDA/SDD level is clearly superior to all the remaining density functional methods (including mPW1PW) in predicting the structures of cisplatin. Mean deviation between the calculated harmonic and observed fundamental vibration frequencies for each method is also calculated. The results indicate that PBE1PBE/SDD is the best method to predict all frequencies on average for cisplatin molecule in DFT methods.

  14. The Ca II triplet in red giant spectra: [Fe/H] determinations and the role of [Ca/Fe

    CERN Document Server

    Da Costa, G S

    2015-01-01

    Measurements are presented and analyzed of the strength of the Ca II triplet lines in red giants in Galactic globular and open clusters, and in a sample of red giants in the LMC disk that have significantly different [Ca/Fe] abundance ratios to the Galactic objects. The Galactic objects are used to generate a calibration between Ca II triplet line strength and [Fe/H], which is then used to estimate [Fe/H]_CaT for the LMC stars. The values are then compared with the [Fe/H]_spec determinations from high dispersion spectroscopy. After allowance for a small systematic offset the two abundance determinations are in excellent agreement. Further, as found in earlier studies, e.g., Battaglia et al. (2008), the difference is only a very weak function of the [Ca/Fe] ratio. For example, changing [Ca/Fe] from +0.3 to -0.2 causes the Ca II based abundance to underestimate [Fe/H]_spec by only ~0.15 dex, assuming a Galactic calibration. Consequently, the Ca II triplet approach to metallicity determinations can be used witho...

  15. First High Resolution IR Spectra of 2-^{13}C-PROPANE. the νb{9} B-Type Band Near 366.767 \\wn and the νb{26} C-Type Band Near 746.615 \\wn. Determination of Ground and Upper State Constants.

    Science.gov (United States)

    Daunt, S. J.; Grzywacz, Robert; Lafferty, Walter; Flaud, Jean-Marie; Billinghurst, Brant E.

    2017-06-01

    This is the first report in a project to record high resolution IR data of the ^{13}C and D substituted isotopologues of propane. In this talk we will give details on the first high resolution (Δν = 0.0009 \\wn) IR investigation of 2-^{13}C-propane. Spectra of the CCC skeletal bending mode near 336.767 \\wn (B-type) and the wagging mode near 746.615 \\wn (C-type) were recorded using the FTS on the Far-IR beamline of the Canadian Light Source (CLS). The spectra were assigned both traditionally and with the aid of the PGOPHER program of Colin Western. The only available MW data on this molecule are the six K =0 J lines from Lide. We therefore had to use the present data to determine a new set of ground state constants that included centrifugal distortion terms for this molecule. We compare these experimentally determined values with the recent ab initio values of Villa, Senent & Carvajal. Upper state constants for both bands have been found that provide a good simulation of the spectra. The hope is that this data will be useful in identifying isotopic propane lines in Titan and other astrophysical objects. C. Western, J. Quant. Spectrosc. & Rad. Transf. 186, 221 ff. (2017). Lide, J.Chem. Phys. 33, p.1514ff. (1960). Villa, Senent & Carvajal, PCCP 15, 10258 (2013).

  16. X-ray reflected spectra from accretion disk models.II. Diagnostic tools for X-ray observations

    CERN Document Server

    Garcia, J; Mushotzky, R F

    2011-01-01

    We present a comprehensive study of the emission spectra from accreting sources. We use our new reflection code to compute the reflected spectra from an accretion disk illuminated by X-rays. This set of models covers different values of ionization parameter, solar iron abundance and photon index for the illuminating spectrum. These models also include the most complete and recent atomic data for the inner-shell of the iron and oxygen isonuclear sequences. We concentrate our analysis to the 2-10 keV energy region, and in particular to the iron K-shell emission lines. We show the dependency of the equivalent width (EW) of the Fe K$\\alpha$ with the ionization parameter. The maximum value of the EW is $\\sim 800$ eV for models with log $\\xi\\sim 1.5$, and decreases monotonically as $\\xi$ increases. For lower values of $\\xi$ the Fe K$\\alpha$ EW decreases to a minimum near log $\\xi\\sim 0.8$. We produce simulated CCD observations based on our reflection models. For low ionized, reflection dominated cases, the 2-10 keV...

  17. HST-COS Observations of AGN. II. Extended Survey of Ultraviolet Composite Spectra from 159 Active Galactic Nuclei

    CERN Document Server

    Stevans, Matthew L; Danforth, Charles W; Tilton, Evan M

    2014-01-01

    The ionizing fluxes from quasars and other active galactic nuclei (AGN) are critical for interpreting their emission-line spectra and for photoionizing and heating the intergalactic medium (IGM). Using far-ultraviolet spectra from the Cosmic Origins Spectrograph (COS) on the Hubble Space Telescope (HST), we directly measure the rest-frame ionizing continua and emission lines for 159 AGN at redshifts 0.001 10^17.2 cm^-2) and 214 partial Lyman-limit systems (15.0 < log N_HI < 17.2). The 159 AGN exhibit a wide range of FUV/EUV spectral shapes, F_nu \\propto nu^(alpha_nu), typically with -2 < alpha_nu < 0 and no discernible continuum edges at 912A (H I) or 504A (He I). The composite rest-frame continuum shows a gradual break at 1000 A, with mean spectral index alpha_nu = -0.83 +/- 0.09 in the FUV (1200-2000A) steepening to alpha_nu = -1.41 +/- 0.15 in the EUV (500-1000A). We discuss the implications of the UV flux turnovers and lack of continuum edges for the structure of accretion disks, AGN mass inf...

  18. IRS organigram

    Science.gov (United States)

    Messerschmid, Ernst

    1991-01-01

    Charts and graphs relative to magnetoplasmadynamic (MPD) thruster technology are given. The research activities at the Institute of Space Transportation, University of Stuttgart, are summarized. Information is given on the Institute's Electric Propulsion and Plasma Wind Tunnel; thermal arcjet research; the nozzle-type thruster, DT-IRS; nozzle-type MPD thrusters; a hot anode thruster; the DT6 thruster; the ZT-1 thruster; the cylindrical MPD thruster; and a comparison of continuous and quasi-steady MPD.

  19. Effects of Sm 3+/Yb 3+ co-doping and temperature on the Raman, IR spectra and structure of [TeO 2-GeO 2-K 2O-Sm 2O 3/Yb 2O 3] glasses

    Science.gov (United States)

    Shaltout, I.; Badr, Y.

    2006-05-01

    Effects of Sm 3+/Yb 3+ co-doping on Raman scattering, IR absorption, temperature dependence of the Raman spectra up to 210 °C and the structure of two glass systems of the composition (80TeO 2-10GeO 2-8K 2O-2Sm 2O 3/Yb 2O 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 2O 3/Yb 2O 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 2O 7, TeO 4-4 species, the (Te-O-Te) bending vibrations of the TeO 4 triagonal bipyramids (tbps), the axial symmetric stretching vibration modes (Te ax-O) s with bridging oxygen BO atoms and to the (Te-O) nbo non-bridging stretching vibration modes of the TeO 3+1 and/or TeO 3 pyramids.

  20. Dust in the Photospheric Environment II. Effect on the Near Infrared Spectra of L and T Dwarfs

    CERN Document Server

    Tsuji, T; Yanagisawa, K; Tsuji, Takashi; Nakajima, Tadashi; Yanagisawa, Kenshi

    2004-01-01

    We report an attempt to interpret the spectra of L and T dwarfs with the use of the Unified Cloudy Model (UCM). For this purpose, we extend the grid of the UCMs to the cases of log g = 4.5 and 5.5. The dust column density relative to the gas column density in the observable photosphere is larger at the higher gravities, and molecular line intensity is generally smaller at the higher gravities. The overall spectral energy distributions (SEDs) are f_{J} f_{K} in early T dwarfs (L/T transition objects), and finally f_{J} > f_{H} > f_{K} in middle and late T dwarfs, where f_{J}, f_{H}, and f_{K} are the peak fluxes at J, H, and K bands, respectively, in f_{\

  1. HST-COS observations of AGNs. II. Extended survey of ultraviolet composite spectra from 159 active galactic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Stevans, Matthew L. [Present address: Astronomy Department, University of Texas, Austin, TX 78712, USA. (United States); Shull, J. Michael [Also at Institute of Astronomy, Cambridge University, Cambridge CB3 OHA, UK. (United Kingdom); Danforth, Charles W.; Tilton, Evan M., E-mail: stevans@astro.as.utexas.edu, E-mail: michael.shull@colorado.edu, E-mail: charles.danforth@colorado.edu, E-mail: evan.tilton@colorado.edu [CASA, Department of Astrophysical and Planetary Sciences, University of Colorado, Boulder, CO 80309 (United States)

    2014-10-10

    The ionizing fluxes from quasars and other active galactic nuclei (AGNs) are critical for interpreting their emission-line spectra and for photoionizing and heating the intergalactic medium. Using far-ultraviolet (FUV) spectra from the Cosmic Origins Spectrograph (COS) on the Hubble Space Telescope (HST), we directly measure the rest-frame ionizing continua and emission lines for 159 AGNs at redshifts 0.001 < z {sub AGN} < 1.476 and construct a composite spectrum from 475 to 1875 Å. We identify the underlying AGN continuum and strong extreme ultraviolet (EUV) emission lines from ions of oxygen, neon, and nitrogen after masking out absorption lines from the H I Lyα forest, 7 Lyman-limit systems (N{sub H} {sub I}≥10{sup 17.2} cm{sup –2}) and 214 partial Lyman-limit systems (14.5

  2. Spectra and DNA-binding affinities of Copper(II), Nickel(II) complexes with a novel glycine Schiff base derived from chromone

    Science.gov (United States)

    Qin, Dong-dong; Yang, Zheng-yin; Wang, Bao-dui

    2007-11-01

    New [CuL·(H 2O) 3]NO 3·H 2O and [NiL·H 2O]NO 3·2H 2O complexes with Schiff base (LNa) derived from 6-hydroxy-3-carbaldehyde chromone (CDC) and glycine are reported. Two complexes have been characterized by elemental analysis, IR data, TG/DTA and molar conductivity. The binding of these two complexes to calf thymus DNA (CT-DNA) has been investigated, respectively, with UV-vis spectroscopy, fluorescence spectroscopy and viscosity measurements. The experiment results indicate that the two complexes may bind to CT-DNA through an intercalative mode and [CuL·(H 2O) 3]NO 3·H 2O intercalates into DNA more deeply than [NiL·H 2O]NO 3·2H 2O. Their intrinsic binding constants ( K) with DNA are 6.08 × 10 5 and 2.76 × 10 5 M -1.

  3. Synthesis, spectral characterization and biological evaluation of Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes with thiosemicarbazone ending by pyrazole and pyridyl rings

    Science.gov (United States)

    Yousef, T. A.; Abu El-Reash, G. M.; Al-Jahdali, M.; El-Rakhawy, El-Bastawesy R.

    2014-08-01

    Here we present the synthesis of the new Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes with chelating ligand (Z)-(2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene) hydrazinyl)(pyridin-2-ylamino)methanethiol. All the complexes were characterized by elemental analysis, IR, 1H NMR, UV-vis, magnetic susceptibility measurements and EPR spectral studies. IR spectra of complexes showed that the ligand behaves as NN neutral bidentate, NSN mononegative tridentate and NSNN mononegative tetradentate. The electronic spectra and the magnetic measurements suggested the octahedral geometry for all complexes as well as the EPR confirmed the tetragonal distorted octahedral for Cu(II) complex. Cd(II) complex showed the highest inhibitory antioxidant activity either using ABTS method. The SOD-like activity exhibited those Cd(II) and Zn(II) complexes have strong antioxidative properties. We tested the synthesized compounds for antitumor activity and showed that the ability to kill liver (HePG2) and breast (MCF-7) cancer cells definitely.

  4. Anisotropy in bone demineralization revealed by polarized far-IR spectroscopy.

    Science.gov (United States)

    Schuetz, Roman; Fix, Dmitri; Schade, Ulrich; Aziz, Emad F; Timofeeva, Nadya; Weinkamer, Richard; Masic, Admir

    2015-04-02

    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.

  5. Abundances of Baade's Window Giants from Keck/HIRES Spectra: II. The Alpha- and Light Odd Elements

    CERN Document Server

    Fulbright, J P; Rich, R M; Fulbright, Jon. P.; William, Andrew Mc

    2006-01-01

    We report detailed chemical abundance analysis of 27 RGB stars towards the Galactic bulge in Baade's Window for elements produced by massive stars: O, Na, Mg, Al, Si, Ca and Ti. All of these elements are overabundant in the bulge relative to the disk, especially Mg, indicating that the bulge is enhanced in Type~II supernova ejecta and most likely formed more rapidly than the disk. We attribute a rapid decline of [O/Fe] to metallicity-dependent yields of oxygen in massive stars, perhaps connected to the Wolf-Reyet phenomenon. he explosive nucleosynthesis alphas, Si, Ca and Ti, possess identical trends with [Fe/H], consistent with their putative common origin. We note that different behaviors of hydrostatic and explosive alpha elements can be seen in the stellar abundances of stars in Local Group dwarf galaxies. We also attribute the decline of Si,Ca and Ti relative to Mg, to metallicity- dependent yields for the explosive alpha elements from Type~II supernovae. The starkly smaller scatter of [/Fe] with [Fe/H] ...

  6. The Far-Ultraviolet Spectra of TW Hya. II. Models of H2 Fluorescence in a Disk

    CERN Document Server

    Herczeg, G J; Linsky, J L; Valenti, J A; Johns-Krull, C M; Herczeg, Gregory J.; Wood, Brian E.; Linsky, Jeffrey L.; Valenti, Jeff A.; Johns-Krull, Chris M.

    2004-01-01

    We measure the temperature of warm gas at planet-forming radii in the disk around the classical T Tauri star (CTTS) TW Hya by modelling the H2 fluorescence observed in HST/STIS and FUSE spectra. Strong Ly-alpha emission irradiates a warm disk surface within 2 AU of the central star and pumps certain excited levels of H2. We simulate a 1D plane-parallel atmosphere to estimate fluxes for the 140 observed H2 emission lines and to reconstruct the Ly-alpha emission profile incident upon the warm H2. The excitation of H2 can be determined from relative line strengths by measuring self-absorption in lines with low-energy lower levels, or by reconstructing the Ly-alpha profile incident upon the warm H2 using the total flux from a single upper level and the opacity in the pumping transition. Based on those diagnostics, we estimate that the warm disk surface has a column density of log N(H2)=18.5^{+1.2}_{-0.8}, a temperature T=2500^{+700}_{-500} K, and a filling factor of H2, as seen by the source of Ly-alpha emission,...

  7. Spatially resolved spectroscopy across stellar surfaces. II. High-resolution spectra across HD 209458 (G0 V)

    Science.gov (United States)

    Dravins, Dainis; Ludwig, Hans-Günter; Dahlén, Erik; Pazira, Hiva

    2017-09-01

    Context. High-resolution spectroscopy across spatially resolved stellar surfaces aims at obtaining spectral-line profiles that are free from rotational broadening; the gradual changes of these profiles from disk center toward the stellar limb reveal properties of atmospheric fine structure, which are possible to model with 3D hydrodynamics. Aims: Previous such studies have only been carried out for the Sun but are now extended to other stars. In this work, profiles of photospheric spectral lines are retrieved across the disk of the planet-hosting star HD 209458 (G0 V). Methods: During exoplanet transit, stellar surface portions successively become hidden and differential spectroscopy provides spectra of small surface segments temporarily hidden behind the planet. The method was elaborated in Paper I, with observable signatures quantitatively predicted from hydrodynamic simulations. Results: From observations of HD 209458 with spectral resolution λ/ Δλ 80 000, photospheric Fe I line profiles are obtained at several center-to-limb positions, reaching adequately high S/N after averaging over numerous similar lines. Conclusions: Retrieved line profiles are compared to synthetic line profiles. Hydrodynamic 3D models predict, and current observations confirm, that photospheric absorption lines become broader and shallower toward the stellar limb, reflecting that horizontal velocities in stellar granulation are greater than vertical velocities. Additional types of 3D signatures will become observable with the highest resolution spectrometers at large telescopes.

  8. Near-wall hot-wire measurements . Part II: Turbulence time scale, convective velocity and spectra in the viscous sublayer

    Science.gov (United States)

    Khoo, B. C.; Chew, Y. T.; Teo, C. J.

    This work continues the studies of Khoo et al. (Exp. Fluids 29: 448-460, 2001), where experiments were performed in turbulent-channel and flat-plate boundary-layer flows using near-wall hot-wire probes. The probability density function (pdf) of the wall-shear stress and streamwise velocity fluctuations in the viscous sublayer, buffer region and beyond were compared and analyzed. The convective velocity Uc of the streamwise velocity fluctuations in the very near-wall region was obtained using a two-point correlation technique. It was found that in the viscous sublayer, Uc is approximately constant at 13uτ and 15uτ, respectively, for the channel and boundary-layer flows. Spectra data for the viscous sublayer are presented for the first time, and the normalized spectral plots for different flow conditions collapse at high frequencies or wavenumbers, thus indicating the possible presence of small-scale universality at different Reynolds numbers. The integral time scale corresponding to the streamwise velocity fluctuations in the viscous sublayer is also presented.

  9. 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

    2017-01-01

    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.

  10. Metal-organic frameworks in cadmium(II) complexes with 5-methoxyindole-2-carboxylic acid: structure, vibrational spectra and DFT calculations

    Science.gov (United States)

    Morzyk-Ociepa, Barbara; Szmigiel, Ksenia; Dysz, Karolina; Turowska-Tyrk, Ilona; Michalska, Danuta

    2016-11-01

    Two new complexes of Cd(II) with an O-deprotonated anion of 5-methoxyindole-2-carboxylic acid (5-MeOI2CA), of the formulas [Cd(5-MeOI2CA)2(H2O)2]n (1) and [Cd3(5-MeOI2CA)6(H2O)4(DMSO)4]ṡ2DMSO (2) were synthesized. In the polymeric complex 1, the 5-MeOI2CA anion acts as a bidentate bridging ligand and the coordination environment around the Cd(II) ion can be described as a distorted octahedron. Single crystal X-ray diffraction analysis of 2 has revealed that this complex is a trimer and it crystallizes in the monoclinic system (space group P21/c with a = 20.3403(4), b = 14.3079(2), c = 15.0603(3) Å, β = 92.4341(17)°, V = 4379.00(14) Å3 and Z = 2). In 2, the 5-MeOI2CA anions act as bidentate bridging and bidentate chelating ligands. The asymmetric unit of 2 contains two crystallographically independent Cd(II) cations. One of the cations is coordinated to six oxygen atoms and shows an octahedral geometry with a rhombic deformation. The other Cd(II) cation adopts a distorted seven-coordinate pentagonal-bipyramidal geometry involving seven oxygen atoms. In 2, the DMSO solvent molecules play a key role in the formation of metal-organic frameworks by filling voids, which are created by the bridging and chelating 5-MeOI2CA anions, the cadmium cations and the other DMSO molecules coordinated to cadmium. Comprehensive theoretical calculations (including the optimized structural parameters, harmonic frequencies and vibrational intensities) were performed for 2 using the B3LYP method with the 6-311++G(d,p)/LanL2DZ basis sets. The infrared and Ramana spectra were measured and a detailed assignment of the experimental spectra of 2 was performed. All cadmium-oxygen stretching vibrations occur in the range below 400 cm-1.

  11. 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

  12. FT-IR Microspectroscopy of Rat Ear Cartilage.

    Science.gov (United States)

    Vidal, Benedicto de Campos; Mello, Maria Luiza S

    2016-01-01

    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 under

  13. Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II.

    Science.gov (United States)

    Li, Xichen; Siegbahn, Per E M; Ryde, Ulf

    2015-03-31

    Most of the main features of water oxidation in photosystem II are now well understood, including the mechanism for O-O bond formation. For the intermediate S2 and S3 structures there is also nearly complete agreement between quantum chemical modeling and experiments. Given the present high degree of consensus for these structures, it is of high interest to go back to previous suggestions concerning what happens in the S2-S3 transition. Analyses of extended X-ray adsorption fine structure (EXAFS) experiments have indicated relatively large structural changes in this transition, with changes of distances sometimes larger than 0.3 Å and a change of topology. In contrast, our previous density functional theory (DFT)(B3LYP) calculations on a cluster model showed very small changes, less than 0.1 Å. It is here found that the DFT structures are also consistent with the EXAFS spectra for the S2 and S3 states within normal errors of DFT. The analysis suggests that there are severe problems in interpreting EXAFS spectra for these complicated systems.

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

    Directory of Open Access Journals (Sweden)

    S. O. PODUNAVAC-KUZMANOVIC

    1999-05-01

    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.

  15. High-resolution CCD spectra of stars in globular clusters. II - Metals and CNO in M71

    Science.gov (United States)

    Leep, E. Myckky; Wallerstein, George; Oke, J. B.

    1987-01-01

    Palomar coude CCD spectra of resolution 0.3 and 0.6 has been used to redetermine abundances in five stars of the relatively metal rich globular cluster M71. The (Fe/H) value is restricted to the limits of -0.6 to -1.0. The largest source of uncertainty is a systematic difference in f-values between those derived via the Holweger-Muller (1974) solar model and the Bell et al. (1976) solar model. If we use absolute f-values measured by the Oxford group (Blackwell et al. 1982) we find Fe/H to lie in the range of -0.6 to -0.75, i.e., as given by using the Bell et al. solar model. The relative abundances of the light elements, i.e., Na through Ca and probably including Ti show an average excess relative to iron of 0.4-dex. The effect of this difference on metal indices derived from broad- and narrow- band photometry is discussed. For three stars we find O/H = -0.6 using absolute f-values. For CN an analysis of individual rotational lines of the 2-0 band of the red system yields lines in the (C/H, N/H) plane that are consistent with either an original C/Fe = N/Fe = 0 or a modest increase in N relative to C due to CN burning and mixing. A search for C-13N was not successful and an uncertain lower limit of C-12/C-13 near 10 was obtained.

  16. Mechanistic investigation of CO2 hydrogenation by Ru(II) and Ir(III) aqua complexes under acidic conditions: two catalytic systems differing in the nature of the rate determining step.

    Science.gov (United States)

    Ogo, Seiji; Kabe, Ryota; Hayashi, Hideki; Harada, Ryosuke; Fukuzumi, Shunichi

    2006-10-21

    Ruthenium aqua complexes [(eta(6)-C(6)Me(6))Ru(II)(L)(OH(2))](2+) {L = bpy (1) and 4,4'-OMe-bpy (2), bpy = 2,2'-bipyridine, 4,4'-OMe-bpy = 4,4'-dimethoxy-2,2'-bipyridine} and iridium aqua complexes [Cp*Ir(III)(L)(OH(2))](2+) {Cp* = eta(5)-C(5)Me(5), L = bpy (5) and 4,4'-OMe-bpy (6)} act as catalysts for hydrogenation of CO(2) into HCOOH at pH 3.0 in H(2)O. The active hydride catalysts cannot be observed in the hydrogenation of CO(2) with the ruthenium complexes, whereas the active hydride catalysts, [Cp*Ir(III)(L)(H)](+) {L = bpy (7) and 4,4'-OMe-bpy (8)}, have successfully been isolated after the hydrogenation of CO(2) with the iridium complexes. The key to the success of the isolation of the active hydride catalysts is the change in the rate-determining step in the catalytic hydrogenation of CO(2) from the formation of the active hydride catalysts, [(eta(6)-C(6)Me(6))Ru(II)(L)(H)](+), to the reactions of [Cp*Ir(III)(L)(H)](+) with CO(2), as indicated by the kinetic studies.

  17. Synthesis and spectral studies of Cu(II, Ni(II, Co(II, Mn(II, Zn(II and Cd(II complexes of a new macroacyclic ligand N,N’-bis(2-benzothiazolyl-2,6-pyridinedicarboxamide

    Directory of Open Access Journals (Sweden)

    KALAGOUDA B. GUDASI

    2006-05-01

    Full Text Available A new macroacyclic amide ligand N,N’-bis(2-benzothiazolyl-2,6-pyridinedicarboxamide (BPD, formed by the condensation of 2,6-pyridinedicarbonyldichloride with 2-aminobenzothiazole, and its Cu(II, Ni(II, Co(II, Mn(II, Zn(II and Cd(II complexes were synthesized. Their structures were elucidated on the basis of elemental analyses, conductance measurements, magnetic moments, spectral (IR, NMR, UV-Visible, EPR and FAB and thermal studies. The complexes exhibit an octahedral geometry around the metal center. Conductance data of the complexes suggested them to be 1:1 electrolytes. The pentadentate behavior of the ligand was proposed on the basis of spectral studies. The X-band EPR spectra of the Cu(II and Mn(II complexes in the polycrystalline state at room (300 K and liquid nitrogen temperature (77 K were recorded and their salient features are reported.

  18. Synthesis and characterization of Co(II), Ni(II), Cu(II) and Zn(II) complexes of tridentate Schiff base derived from vanillin and DL-α-aminobutyric acid

    Science.gov (United States)

    Nair, M. Sivasankaran; Joseyphus, R. Selwin

    2008-09-01

    Co(II), Ni(II), Cu(II) and Zn(II) complexes of the Schiff base derived from vanillin and DL-α-aminobutyric acid were synthesized and characterized by elemental analysis, IR, electronic spectra, conductance measurements, magnetic measurements, powder XRD and biological activity. The analytical data show the composition of the metal complex to be [ML(H 2O)], where L is the Schiff base ligand. The conductance data indicate that all the complexes are non-electrolytes. IR results demonstrate the tridentate binding of the Schiff base ligand involving azomethine nitrogen, phenolic oxygen and carboxylato oxygen atoms. The IR data also indicate the coordination of a water molecule with the metal ion in the complex. The electronic spectral measurements show that Co(II) and Ni(II) complexes have tetrahedral geometry, while Cu(II) complex has square planar geometry. The powder XRD studies indicate that Co(II) and Cu(II) complexes are amorphous, whereas Ni(II) and Zn(II) complexes are crystalline in nature. Magnetic measurements show that Co(II), Ni(II) and Cu(II) complexes have paramagnetic behaviour. Antibacterial results indicated that the metal complexes are more active than the ligand.

  19. Caracterização por FT-IR de agentes de cura utilizados em resinas epoxídicas-II-polimercaptana, poliaminoamida e amina modificada

    Directory of Open Access Journals (Sweden)

    Romão Benedita M. V.

    2003-01-01

    Full Text Available Amostras de resina epoxídica (EP curadas com compostos à base depolimercaptana (SH, SH na presença de poliamino amida, e amina modificada, constituindo, respectivamente, os sistemas epoxídicos (SE 1, 2 e 3, foram preparadas segundo condições estabelecidas pelas curvas de calorimetria exploratória diferencial (DSC de EP e agentes de cura, ou endurecedores (AC e analisadas, antes e após preparação do SE, por espectroscopia no infravermelho com transformada de Fourier (FT-IR por meio de técnicas de transmissão (pastilha de KBr, pirólise por bico de Bunsen, e pirólisecontrolada (CONTROLPIR/FT-IR dentro da faixa de temperatura fornecida pela análise termogravimétrica (TG dos SE 1, 2 e 3, para a caracterização de cada AC. Para tal fim, as absorções FT-IR do pirolisado líquido obtido pela metodologia CONTROLPIR/FT-IR foram avaliadas, em comparação ao espectro do AC de referência. A caracterização dos agentes de cura foi feita com a técnica TG/FT-IR do gás liberado de cada SE, em comparação ao espectro de referência do produto de degradação do respectivo AC.

  20. XRD and IR Spectra Study on Green Nephrite from Taiwan%台湾碧玉的X射线粉末衍射和红外吸收光谱特征

    Institute of Scientific and Technical Information of China (English)

    廖冠琳; 周征宇; 廖宗廷

    2012-01-01

    在综合利用前人研究成果的基础上,通过对产自台湾花莲的碧玉进行扫描电子显微镜(SEM)、X射线粉末衍射(XRD)和傅里叶变换红外光谱分析(FTIR)等测试分析,并与加拿大碧玉的相关研究成果进行比较分析。研究结果表明,台湾碧玉的主要矿物组成为透闪石,并且存在少量阳起石、绿泥石等杂质矿物。透闪石呈显微纤维状结构,纤维沿长轴方向密集排列,相互穿插;通过XRD计算其晶胞参数,透闪石的结晶度较高,达到94.62%;与加拿大碧玉相比,台湾碧玉中的Fe^2+质量分数较高;在红外光谱中,3674cm^-1附近的吸收谱带属于透闪石中OH伸缩振动,900~1150cm^-1范围内吸收谱带属于Si4O11的伸缩振动,600~800Ccm^-1范围内吸收谱带归属于K(Si-O-Si)振动,400-600cm^-1范围内吸收谱带属于Si-O弯曲振动、M—O伸缩振动和OH平动的耦合。%Based on the former research results, the green nephrite from Taiwan has been ex- perimented by SEM, XRD and FTIR and the experimental results are compared with the green nephrite from Canada. The results indicate that the green nephrite from Taiwan mainly consists of tremolite, small amounts of actinolite and chlorite. The tremolite shows fibrous structure under microscope which arrays intensively along the macro-axis and interweaved closely. Cell parameters of the green nephrite from Taiwan calculated by XRD show that the crystallinity goes up to 94.62%. Besides, the content of Fe^2+ in the green nephrite from Tai-wan is much higher than that in the green nephrite from Canada. Among IR spectra, the bands near3 6 7 4 cm^-1 identify the band of OH stretching vibration , the bands near 9 0 0 - 1 1 5 0 cm^-1 identify Si40n stretching vibration, the bands near 600-800 cm^-1 identify the 7s(Si-O-Si) vibration, the bands near 400-600 cm^-1 identify the coupling of Si-O bending vibra-tion, Mg-O stretching vibration and OH

  1. Synthesis, spectral, and thermal characterizations of Ni(II) and Cu(II) β-diketone complexes with thenoyltrifluoroacetone ligand

    Science.gov (United States)

    Chen, Zhimin; Wu, Yiqun; Huang, Fuxin; Gu, Donghong; Gan, Fuxi

    2007-04-01

    Two kinds of nickel(II) and copper(II) β-diketone complexes derived from thenoyltrifluoroacetone ligand with blue-violet light absorption were synthesized by reacting free ligand and different metal(II) ions in sodium methoxide solution. Their structures were postulated based on elemental analysis, ESI-MS, FT-IR spectra and UV-vis electronic absorption spectra. Smooth films on K9 glass substrates were prepared using the spin-coating method. Their solubility in organic solvents, absorption properties of thin film and thermal stability of these complexes were evaluated.

  2. Synthesis, spectral, and thermal characterizations of Ni(II) and Cu(II) beta-diketone complexes with thenoyltrifluoroacetone ligand.

    Science.gov (United States)

    Chen, Zhimin; Wu, Yiqun; Huang, Fuxin; Gu, Donghong; Gan, Fuxi

    2007-04-01

    Two kinds of nickel(II) and copper(II) beta-diketone complexes derived from thenoyltrifluoroacetone ligand with blue-violet light absorption were synthesized by reacting free ligand and different metal(II) ions in sodium methoxide solution. Their structures were postulated based on elemental analysis, ESI-MS, FT-IR spectra and UV-vis electronic absorption spectra. Smooth films on K9 glass substrates were prepared using the spin-coating method. Their solubility in organic solvents, absorption properties of thin film and thermal stability of these complexes were evaluated.

  3. The synthesis and characterization of complexes of zinc(II, cadmium(II, platinum(II and palladium(II with potassium 3-dithiocarboxy-3-aza-5-aminopentanoate

    Directory of Open Access Journals (Sweden)

    SRECKO TRIFUNOVIC

    2004-02-01

    Full Text Available Complexes of zinc(II, cadmium(II, platinum(II and palladium(II with a new polydentate dithiocarbamate ligand, 3-dithiocarboxy-3-aza-5-aminopentanoate (daap-, of the type M(daap2·nH2O (M = Zn(II, Cd(II, n = 2, or M = Pt(II, Pd(II, n = 0, have been prepared and characterized by elemental analysis, IR and UV/VIS spectroscopy, as well as magnetic measurements. The spectra of the complexes suggest a bidentate coordination of the daap- ligand to the metal ions via the sulfur atoms of the deprotonated dithiocarbamato group. The fact that under the same experimental conditions its S-methyl ester does not form complexes could be taken as proof of the suggested coordination mode.

  4. Anion-Directed Copper(II) Metallocages, Coordination Chain, and Complex Double Salt: Structures, Magnetic Properties, EPR Spectra, and Density Functional Study.

    Science.gov (United States)

    Wu, Jing-Yun; Zhong, Ming-Shiou; Chiang, Ming-Hsi; Bhattacharya, Dibyendu; Lee, Yen-Wei; Lai, Long-Li

    2016-05-17

    A series of Cu(II) metallo-assemblies showing anion-directed structural variations, including five metallocages [(G(n-) )⊂{Cu2 (Hdpma)4 }]((8-n)+) (A(-) )8-n (G(n-) =NO3 (-) , ClO4 (-) , SiF6 (2-) , BF4 (-) , SO4 (2-) ; A(-) =NO3 (-) , ClO4 (-) , BF4 (-) , CH3 SO4 (-) ; Hdpma=bis(3-pyridylmethyl)ammonium cation), a complex double salt, namely, (H3 dpma)4 (CuCl4 )5 Cl2 , and a coordination chain, namely, [Cu2 (dpma)(OAc)4 ], are reported. The influence of the anion can be explained by its coordinating ability, the affinity of which for the Cu(II) center interferes significantly with metallocage formation, and its shape, which offers host-guest recognition ability to engage in weak metal-anion coordination and hydrogen bonding to the organic ligand, which are responsible for metallocage templation. EPR studies of these metallocages in the powder phase at room temperature and 77 K showed a trend of the g values (g|| >2.10>g⊥ >2.00) indicating a dx2-y2 -based ground state with square-pyramidal geometry for the Cu(II) centers. The magnetism of these metallocages can be interpreted as the result of a combination of relatively small magnetic coupling integrals and a substantial contribution of temperature-independent paramagnetism (TIP). The weak magnetic interaction is corroborated by the results of DFT calculations and the EPR spectra. Availability of the low-lying state for spin population was confirmed by a magnetization study, which revealed a magnetic moment approaching 2Nβ, which would explain the presence of the larger TIP term.

  5. Models for the active site in galactose oxidase: Structure, spectra and redox of copper(II) complexes of certain phenolate ligands

    Indian Academy of Sciences (India)

    Mathrubootham Vaidyanathan; Mallayan Palaniandavar

    2000-06-01

    Galactose oxidase (GOase) is a fungal enzyme which is unusual among metalloenzymes in appearing to catalyse the two electron oxidation of primary alcohols to aldehydes and H2O2. The crystal structure of the enzyme reveals that the coordination geometry of mononuclear copper(II) ion is square pyramidal, with two histidine imidazoles, a tyrosinate, and either H2O (H 7.0) or acetate (from buffer, H 4.5) in the equatorial sites and a tyrosinate ligand weakly bound in the axial position. This paper summarizes the results of our studies on the structure, spectral and redox properties of certain novel models for the active site of the inactive form of GOase. The monophenolato Cu(II) complexes of the type [Cu(L1)X][H(L1) = 2-(bis(pyrid-2-ylmethyl)aminomethyl)-4-nitrophenol and X-= Cl-1, NCS-2, CH3COO-3, ClO$_{4}^{-}$ 4] reveal a distorted square pyramidal geometry around Cu(II) with an unusual axial coordination of phenolate moiety. The coordination geometry of 3 is reminiscent of the active site of GOase with an axial phenolate and equatorial CH3COO- ligands. All the present complexes exhibit several electronic and EPR spectral features which are also similar to the enzyme. Further, to establish the structural and spectroscopic consequences of the coordination of two tyrosinates in GOase enzyme, we studied the monomeric copper(II) complexes containing two phenolates and imidazole/pyridine donors as closer structural models for GOase. N,Ndimethylethylenediamine and N,N -dimethylethylenediamine have been used as starting materials to obtain a variety of 2,4-disubstituted phenolate ligands. The X-ray crystal structures of the complexes [Cu(L5)(py)], (8) [H2 (L5) = N,N-dimethyl-N ,N -bis(2-hydroxy-4-nitrobenzyl) ethylenediamine, py = pyridine] and [Cu(L8)(H2O)] (11), [H2(L8) = N,N -dimethyl-N,N -bis(2-hydroxy-4-nitrobenzyl)ethylenediamine] reveal distorted square pyramidal geometries around Cu(II) with the axial tertiary amine nitrogen and water coordination respectively

  6. The MUSCLES Treasury Survey. II. Intrinsic LYα and Extreme Ultraviolet Spectra of K and M Dwarfs with Exoplanets*

    Science.gov (United States)

    Youngblood, Allison; France, Kevin; Parke Loyd, R. O.; Linsky, Jeffrey L.; Redfield, Seth; Schneider, P. Christian; Wood, Brian E.; Brown, Alexander; Froning, Cynthia; Miguel, Yamila; Rugheimer, Sarah; Walkowicz, Lucianne

    2016-06-01

    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 Lyα 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 Lyα 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 Lyα profiles for interstellar absorption, and we employ empirical relations to compute the extreme-UV SED from the intrinsic Lyα flux in ˜100 Å bins from 100-1170 Å. The reconstructed Lyα profiles have 300 km s-1 broad cores, while >1% of the total intrinsic Lyα flux is measured in extended wings between 300 and 1200 km s-1. The Lyα surface flux positively correlates with the Mg ii surface flux and negatively correlates with the stellar rotation period. Stars with larger Lyα 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. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained from the data archive at the Space Telescope Science Institute. STScI is operated by the Association of Universities for Research in Astronomy, Inc. under NASA contract NAS 5-26555.

  7. The Role of Star-Formation and AGN in Dust Heating of z=0.3-2.8 Galaxies - II. Informing IR AGN fraction estimates through simulations

    CERN Document Server

    Roebuck, Eric; Hayward, Christopher C; Pope, Alexandra; Kirkpatrick, Allison; Hernquist, Lars; Yan, Lin

    2016-01-01

    A key question in extragalactic studies is the determination of the relative roles of stars and AGN in powering dusty galaxies at $z\\sim$1-3 where the bulk of star-formation and AGN activity took place. In Paper I, we present a sample of $336$ 24$\\mu$m-selected (Ultra)Luminous Infrared Galaxies, (U)LIRGs, at $z \\sim 0.3$-$2.8$, where we focus on determining the AGN contribution to the IR luminosity. Here, we use hydrodynamic simulations with dust radiative transfer of isolated and merging galaxies, to investigate how well the simulations reproduce our empirical IR AGN fraction estimates and determine how IR AGN fractions relate to the UV-mm AGN fraction. We find that: 1) IR AGN fraction estimates based on simulations are in qualitative agreement with the empirical values when host reprocessing of the AGN light is considered; 2) for star-forming galaxy-AGN composites our empirical methods may be underestimating the role of AGN, as our simulations imply $>$50% AGN fractions, $\\sim$3$\\times$ higher than previous...

  8. Synthesis, characterization and spectroscopy studying of some metal complexes of a new Schiff base ligand; X-ray crystal structure, NMR and IR investigation of a new dodecahedron Cd(II) complex

    Science.gov (United States)

    Golbedaghi, Reza; Rezaeivala, Majid; Khalili, Maryam; Notash, Behrouz; Karimi, Javad

    2016-12-01

    Some new [Cd(H2L1)(NO3)]ClO4 (1), [Mn(H2L1)](ClO4)2 (2), [Ni(H2L1)](ClO4)2 (3) and [Cu(H2L1)](ClO4)2 (4) complexes were prepared by the reaction of a Schiff base ligand and M (II) metal ions in equimolar ratios (M = Cd, Mn, Ni and Cu). The ligand H2L1 was synthesized by reaction of 2-[2-(3-formyl phenoxy)propoxy]benzaldehyde and ethanol amine and characterized by IR, 1H,13C NMR spectroscopy and elemental analysis. The synthesized complexes were characterized with IR and elemental analysis in all cases and 1H, 13C NMR, and X-ray in the case of Cd(II) complex. The X-ray crystal structure of compound 1 showed that all nitrogen and oxygen atoms of Schiff base ligand (N2O4) and a molecule of nitrate with two donor oxygen atom have been coordinated to the metal ion and the Cd(II) ion is in an eight-coordinate environment that is best described as a distorted dodecahedron geometry.

  9. IR investigation on dehydrophenylalanine containing model peptides in helical conformation deposited on a crystal surface

    Science.gov (United States)

    Gupta; Mehrotra; Tewari; Jain; Chauhan

    1999-11-01

    Fourier transform ir spectra have been recorded for three 3(10)-helical and one alpha-helical pentapeptides containing dehydrophenylalanine, in a thin solid film, in order to find marker bands for various secondary structures encountered in peptides containing dehydroaminoacids. The peptide solutions were deposited and dried as thin film on zinc selenide crystal surface. This convenient sampling method has provided reliable estimates of peptide secondary structure in solid state. Detailed vibrational assignments in the spectral region between 1200-1700 cm(-1) are reported. In this region, peptide amide I, II, and III vibrations occur. Spectra-structure correlation has been presented based on the amide modes. Comparison of the ir spectra with available crystal structure data provides qualitative support for assignments of ir bands to 3(10)-helical structure and alpha-helical structure in dehydrophenylalanine containing pentapeptides. Band frequency assignments for 3(10)-helical conformation are consistent for all three peptides. All the assignments agree closely with the theoretical predictions. The spectral differences between 3(10)-helical peptides and the alpha-helical peptide have been highlighted. These findings demonstrate that a method based on ir spectroscopy can be developed for a useful approximation of three-dimensional structure of dehydropeptides in solid state. Copyright 1999 John Wiley & Sons, Inc.

  10. IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy

    Science.gov (United States)

    Bennett, Jacqueline; Forster, Tabetha

    2010-01-01

    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…

  11. IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy

    Science.gov (United States)

    Bennett, Jacqueline; Forster, Tabetha

    2010-01-01

    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…

  12. Template Synthesis, Characterization and Biological Activity of Cu(II, Ni(II, Co(II, Zn(IIComplexes with Isonicotinoylhydrazone--2-aldehydefluorene Ligand

    Directory of Open Access Journals (Sweden)

    2010-01-01

    Full Text Available This is about synthesizing new complex combinations of Cu(II, Ni(II,Co(II, Zn(II with aroylhydrazone ligand isonicotinoylhydrazone-2-aldehydefluorene (INHAF made by condensation of isonicotinoylhydrazine with 2-aldehydefluorene. The complexes have been characterized by analytical data, IR, UV-Vis, NMR spectra, magnetic susceptibility values, thermal analysis and for the Cu(II complex the ESR spectrum has been registered. For all complexes the biological activity against the Staphylo-coccus aureus, Escherichia coli, Klebssiella pneumoniae bacteria has been investigated. The experimental data sustain stoichiometry of 1:2 (metal/ligand for the Cu(II, Ni(II, Zn(II complexes and of 1:1 for the complex with Co(II. The electronic spectra and the magnetic moments suggest octahedral stereochemistry at the complexes with Cu(II, Ni(II and the tetrahedral geometry for the Co(II complex. The INHAF ligand is coordinated bidentate by the O=C amide oxygen and the azomethine nitrogen in the complexes of Cu(II, Ni(II, Co(II and monodentate by the azomethine nitrogen in the complex of Zn(II.

  13. Crossed-Wire Laser Microwelding of Pt-10 Pct Ir to 316 LVM Stainless Steel: Part II. Effect of Orientation on Joining Mechanism

    Science.gov (United States)

    Huang, Y. D.; Pequegnat, A.; Zou, G. S.; Feng, J. C.; Khan, M. I.; Zhou, Y.

    2012-04-01

    With the increasing complexity of medical devices and with efforts to reduce manufacturing costs, challenges arise in joining dissimilar materials. In this study, the laser weldability of dissimilar joints between Pt-10 pct Ir and 316 low-carbon vacuum melted (LVM) stainless steel (SS) crossed wires was investigated by characterizing the weld geometry, joint strength, morphology of weld cross sections, and differences in joining behavior, depending on which material is subject to the incident laser beam. With the Pt-Ir alloy on top, a significant amount of porosity was observed on the surface of the welds as well as throughout the weld cross sections. This unique form of porosity is believed to be a result of preferential vaporization of 316 LVM SS alloying elements that become mixed with the molten Pt-10 pct Ir during welding. The joining mechanism documented in micrographs of cross-sectioned welds was found to transition from laser brazing to fusion welding. It is inferred that the orientation of the two dissimilar metals ( i.e., which material is subject to the incident laser beam) plays an important role in weld quality of crossed-wire laser welds.

  14. 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

    2010-01-01

    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.

  15. Splitting of type-I (N-B, P-Al) and type-II (N-Al, N-Ga) donor-acceptor pair spectra in 3C-SiC

    Science.gov (United States)

    Sun, J. W.; Ivanov, I. G.; Juillaguet, S.; Camassel, J.

    2011-05-01

    Discrete series of lines have been observed for many years in donor-acceptor pair (DAP) spectra in 3C-SiC. In this work, the splitting of both type-I (N-B, P-Al) and type-II (N-Al, N-Ga) DAP spectra in 3C-SiC has been systematically investigated by considering the multipole terms. For type-I spectra, in which either N or B substitutes on C sites or P and Al replace Si, the splitting energy of the substructure for a given shell is almost the same for both pairs. For type-II spectra, in which N is on the C site while Al and Ga acceptors replace Si, we find that, when compared with literature data, the splitting energy for a given shell is almost independent of the identity of the acceptor. For both type-I and type-II spectra, this splitting energy can be successfully explained by the octupole term V3 alone with k3 = -2 × 105 Å4 meV. Comparing the experimental donor and acceptor binding energies with the values calculated by the effective-mass model, this suggests that the shallow donor (N,P) ions can be treated as point charges while the charge distribution of the acceptor ions (Al,Ga,B) is distorted in accord with the Td point group symmetry, resulting in a considerable value for k3. This gives a reasonable explanation for the observed splitting energies for both type-I and type-II DAP spectra.

  16. Mid-IR Properties of an Unbiased AGN Sample of the Local Universe. I. Emission-Line Diagnostics

    Science.gov (United States)

    Melendez, Marcio; Weaver, K.; Kraemer, S.; Mushotzky, R. F.; Tueller, J.; Markwardt, C. B.; Malumuth, E. M.; Engle, K.; Armus, L.; Berghea, C. T.; Dudik, R. P.; Winter, L. M.

    2010-01-01

    We 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 IR emission-lines in the BAT AGNs with those from published studies of star-forming galaxies and LINERs. We found that [Ne III] an [O IV] lines do not unambiguously identify AGNs as stand-along diagnostics, however the BAT AGNs fall into a distinctive region when comparing the [Ne III]/[Ne II] and the [O IV]/[Ne III] quantities. While it is likely that detection of [Ne V] indicates the presence of an AGN, the [Ne V] line is weak compared to [O IV] and may not be detected in weak AGN. We suggest that a composite method using [Ne II], [Ne III], and [O IV] provides a more robust diagnostic.

  17. Visualizing Infrared (IR) Spectroscopy with Computer Animation

    Science.gov (United States)

    Abrams, Charles B.; Fine, Leonard W.

    1996-01-01

    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.

  18. Applications of FT-IR spectroscopy to the studies of esterification and crosslinking of cellulose by polycarboxylic acids: Part II. The performance of the crosslinked cotton fabrics

    Science.gov (United States)

    Wei, Weishu; Yang, Charles Q.

    1998-06-01

    Durable press finishing processes are commonly used in the textile industry to produce wrinkle-free cotton fabrics and garments. A durable press finishing agent forms covalent bands with cellulosic hydroxyl groups, thus crosslinking the cellulose molecules. The crosslinking of cellulose increases wrinkle resistance of the treated cotton fabric and reduces fabric mechanical strength. Wrinkle recovery angle (WRA) and tensile strength are the two most important parameters used to evaluate the performance of the crosslinked cotton fabrics and garments. In this study, we investigated the correlation between WRA and tensile strength on one hand, and the amount of crosslinkages formed by the crosslinking agents including dimethyloldihydroxylethyleneurea (DMDHEU) and 1,2,3,4-butanetetracarboxylic acid (BTCA) determined by FT-IR spectroscopy on the other hand. Linear regression curves between the carbonyl band absorbance, and WRA and tensile strength of the treated cotton fabric were developed. The data indicated that FT-IR spectroscopy is a reliable technique for predicting the performance of durable press finished cotton fabrics, therefore can be used as a convenient instrumental method for quality control in the textile and garment industry.

  19. Local Luminous Infrared Galaxies: Spatially resolved mid-infrared observations with Spitzer/IRS

    CERN Document Server

    Alonso-Herrero, Almudena; Rieke, George H; Colina, Luis; Engelbracht, Charles W; Perez-Gonzalez, Pablo; Diaz-Santos, Tanio; Smith, J D T

    2009-01-01

    Luminous Infrared (IR) Galaxies (LIRGs) are an important cosmological class of galaxies as they are the main contributors to the co-moving star formation rate density of the universe at z=1. In this paper we present a GTO Spitzer IRS program aimed to obtain spectral mapping of a sample of 14 local (d<76Mpc) LIRGs. The data cubes map, at least, the central 20arcsec x 20arcsec to 30arcsec x 30arcsec regions of the galaxies, and use all four IRS modules covering the full 5-38micron spectral range. The final goal of this project is to characterize fully the mid-IR properties of local LIRGs as a first step to understanding their more distant counterparts. In this paper we present the first results of this GTO program. The IRS spectral mapping data allow us to build spectral maps of the bright mid-IR emission lines (e.g., [NeII], [NeIII], [SIII], H_2), continuum, the 6.2 and 11.3micron PAH features, and the 9.7micron silicate feature, as well as to extract 1D spectra for regions of interest in each galaxy. The I...

  20. Polysulfide anions II: structure and vibrational spectra of the S4(2-) and S5(2-) anions. Influence of the cations on bond length, valence, and torsion angle.

    Science.gov (United States)

    el Jaroudi, O; Picquenard, E; Demortier, A; Lelieur, J P; Corset, J

    2000-06-12

    The influence of the cations on bond length, valence, and torsion angle of S4(2-) and S5(2-) anions was examined in a series of solid alkali tetra- and pentasulfides by relating their Raman spectra to their known X-ray structures through a force-field analysis. The IR and Raman spectra of BaS4.H2O and the Raman spectra of (NH4)2S4.nNH3, gamma-Na2S4, and delta-Na2S5 are presented. The similarity of spectra of gamma-Na2S4 with those of BaS4.H2O suggests similar structures of the S4(2-) anions in these two compounds with a torsion angle smaller than 90 degrees. The variations of SS bond length, SSS valence angle, and dihedral angle of Sn2- anions are related to the polarization of the lone pair and electronic charge of the anion by the electric field of the cations. A correlation between the torsion angle and the SSS valence angle is shown as that previously reported between the length of the bond around which the torsion takes place and the dihedral angle value. These geometry changes are explained by the hyperconjugation concept and the electron long-pair repulsion.

  1. Study on the absorption and fluorescence and resonance Rayleigh scattering spectra of Cu (II)-fluoroquinolone chelates with erythrosine and their applications

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    In pH 4.2-5.0 Britton-Robinson buffer solution medium, fluoroquinolone antibiotics (FLQs), such as ciprofloxacin (CIP), norfloxacin (NOR), ofloxacin (OF), levofloxacin (LEV), lomefloxacin (LOM), and sparfloxacin (SPA), react with Cu (II) to form chelate cations, which further bind with erythrosine to form the ion association complexes. They can result in the changes of the absorption spectra. Simultane- ously, erythrosine fades obviously and the maximum fading wavelength is located at 526 nm. The fad- ing reactions have high sensitivities. Thus, new spectrophotometries of determination for these drugs are developed. The ion-association reactions result in the quenching of fluorescence, which also have high sensitivities. The detection limits for six antibiotics are in the range of 7.1-12.2 μg·L?1. Furthermore, the reactions can result in the enhancement of resonance Rayleigh scattering (RRS). The maximum scattering peaks of six ion-association complexes are located at 566 nm, and there are two small RRS peaks at 333 nm and 287 nm. The detection limits for fluoroquinolone antibiotics are in the range of 1.70 -3.10 μg·L?1 for RRS method. Among the above three methods, the RRS method has the highest sen- sitivity. In this work, we investigated the spectral characteristics of the absorption, fluorescence and RRS, the optimum conditions of the reactions, and the properties of the analytical chemistry. In addi- tion, the mechanism of reactions were discussed by density function theory (DFT) and AM1 methods.

  2. Electrochemical studies of DNA interaction and antimicrobial activities of MnII, FeIII, CoII and NiII Schiff base tetraazamacrocyclic complexes

    Science.gov (United States)

    Kumar, Anuj; Vashistha, Vinod Kumar; Tevatia, Prashant; Singh, Randhir

    2017-04-01

    Tetraazamacrocyclic complexes of MnII, FeIII, CoII and NiII have been synthesized by template method. These tetraazamacrocycles have been analyzed with various techniques like molar conductance, IR, UV-vis, mass spectral and cyclic voltammetric studies. On the basis of all these studies, octahedral geometry has been assigned to these tetraazamacrocyclic complexes. The DNA binding properties of these macrocyclic complexes have been investigated by electronic absorption spectra, fluorescence spectra, cyclic voltammetric and differential pulse voltammetric studies. The cyclic voltammetric data showed that ipc and ipa were effectively decreased in the presence of calf thymus DNA, which is a strong evidence for the interaction of these macrocyclic complexes with the calf thymus DNA (ct-DNA). The heterogeneous electron transfer rate constant found in the order: KCoII > KNiII > KMnII which indicates that CoII macrocyclic complex has formed a strong intercalated intermediate. The Stern-Volmer quenching constant (KSV) and voltammetric binding constant were found in the order KSV(CoII) > KSV(NiII) > KSV(MnII) and K+(CoII) > K+(NiII) > K+(MnII) which shows that CoII macrocyclic complex exhibits the high interaction affinity towards ct-DNA by the intercalation binding. Biological studies of the macrocyclic complexes compared with the standard drug like Gentamycin, have shown antibacterial activities against E. coli, P. aeruginosa, B. cereus, S. aureus and antifungal activity against C. albicans.

  3. Satellite Infrared (SIRE) Sensor Data Processing Perspective and Definition. Volume II. Appendix A. Survey of Available IR Data Processing Options for SIRE.

    Science.gov (United States)

    1978-12-31

    International Imaging System’s (12S) System 101, CDC’s Cyber- Ikon System, the Bendix Multispectral Data Analysis System, General Electric’s DIPS...Vision I Cyber- Ikon ESL IDIMS II Number installed 4 installed 40 installed New product 9 installed Processor DCC PDP-11/35 DEC LSI-l Cyber 18/20 HP

  4. NBO, NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of 4-Chloro-3,5-Xylenol: A combined experimental and theoretical study

    Science.gov (United States)

    Arivazhagan, M.; Gayathri, R.

    2013-12-01

    In this work, a joint experimental (FTIR and FT-Raman) and theoretical (DFT and ab initio) study on the structure and the vibrations of 4-Chloro-3,5-Xylenol (CXL) are compared and analyzed. CXL is a chlorinated phenolic antiseptic which is a bactericide against most gram-positive bacteria. The first hyperpolarizability (β0) of this novel molecular system and related non-linear properties of CXL are calculated using HF/6-311++G(d,p) method on the finite-field approach. The energy and oscillator strength calculated using absorption spectra (UV-Vis spectrum), this spectral analysis confirms the charge transfer of the molecule. The theoretical 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by Gauge Including Atomic Orbital (GIAO) method, to analyze the molecular environment as well as the delocalization activities of electron clouds. The directly calculated ionization potential (IP), electron affinity (EA), electronegativity (χ), chemical hardness (η), first electron excitation energy (τ) and electrophilicity index (ω) as well as local reactivity (S) analyzed using HOMO and LUMO energies; the energy band gap are also determined. NBO analysis shows that charge in electron density(ED) in the σ* and π* antibonding orbitals and E(2) energies confirms the occurrence of ICT (Intramolecular Charge Transfer) within the molecule. Inter molecular hydrogen bonds exist between -OH group, give the evidence for the formation of dimer entities in the title molecule. The influences of chlorine atom, hydroxyl group and methyl group on the geometry of benzene and its normal modes of vibrations (monomer and dimer of CXL) have also been discussed. Finally the calculated results were applied to simulate Infrared and Raman spectra of the title molecule which show good agreement with observed spectra.

  5. NBO, NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of 4-Chloro-3,5-Xylenol: a combined experimental and theoretical study.

    Science.gov (United States)

    Arivazhagan, M; Gayathri, R

    2013-12-01

    In this work, a joint experimental (FTIR and FT-Raman) and theoretical (DFT and ab initio) study on the structure and the vibrations of 4-Chloro-3,5-Xylenol (CXL) are compared and analyzed. CXL is a chlorinated phenolic antiseptic which is a bactericide against most gram-positive bacteria. The first hyperpolarizability (β0) of this novel molecular system and related non-linear properties of CXL are calculated using HF/6-311++G(d,p) method on the finite-field approach. The energy and oscillator strength calculated using absorption spectra (UV-Vis spectrum), this spectral analysis confirms the charge transfer of the molecule. The theoretical (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by Gauge Including Atomic Orbital (GIAO) method, to analyze the molecular environment as well as the delocalization activities of electron clouds. The directly calculated ionization potential (IP), electron affinity (EA), electronegativity (χ), chemical hardness (η), first electron excitation energy (τ) and electrophilicity index (ω) as well as local reactivity (S) analyzed using HOMO and LUMO energies; the energy band gap are also determined. NBO analysis shows that charge in electron density(ED) in the σ(*) and π(*) antibonding orbitals and E((2)) energies confirms the occurrence of ICT (Intramolecular Charge Transfer) within the molecule. Inter molecular hydrogen bonds exist between -OH group, give the evidence for the formation of dimer entities in the title molecule. The influences of chlorine atom, hydroxyl group and methyl group on the geometry of benzene and its normal modes of vibrations (monomer and dimer of CXL) have also been discussed. Finally the calculated results were applied to simulate Infrared and Raman spectra of the title molecule which show good agreement with observed spectra.

  6. Adsorption of Cd(II), Cu(II) and Ni(II) ions by cross-linking chitosan/rectorite nano-hybrid composite microspheres.

    Science.gov (United States)

    Zeng, Lixuan; Chen, Yufei; Zhang, Qiuyun; Guo, Xingmei; Peng, Yanni; Xiao, Huijuan; Chen, Xiaocheng; Luo, Jiwen

    2015-10-05

    Chitosan/rectorie (CTS/REC) nano-hybrid composite microsphere was prepared by changing the proportion of CTS/REC with 2:1, 3:1 and 4:1. Compared with the pure cross-linking chitosan microsphere, the nano-hybrid composite microsphere was proved to have better sorption capacity of Cd(II), Cu(II) and Ni(II), especially 2:1(CTS/REC-1). The adsorption behavior of the microsphere of Cd(II), Cu(II) and Ni(II) was investigated in single and binary metal systems. In single system, the equilibrium studies showed that the adsorption of Cd(II), Cu(II) and Ni(II) followed the Langmuir model and the pseudo-second-order kinetic model. The negative values of (ΔG) suggested that the adsorption process was spontaneous. In binary system, the combined action of the metals was found to be antagonistic and the metal sorption followed the order of Cu(II)>Cd(II)>Ni(II). The regeneration studies indicated that EDTA desorbed Cd(II), Cu(II) and Ni(II) from cross-linking microspheres better than HCl. The FT-IR and XPS spectra showed that coordination bonds were formed between Cd(II), Cu(II) and Ni(II) and the nitrogen atoms of cross-linking CTS/REC nano-hybrid composite microspheres.

  7. Synthesis, Spectroscopic Characterization, and In Vitro Antimicrobial Studies of Pyridine-2-Carboxylic Acid N′-(4-Chloro-Benzoyl-Hydrazide and Its Co(II, Ni(II, and Cu(II Complexes

    Directory of Open Access Journals (Sweden)

    Jagvir Singh

    2012-01-01

    Full Text Available N-substituted pyridine hydrazide (pyridine-2-carbonyl chloride and 4-chloro-benzoic acid hydrazide undergoes hydrazide formation of the iminic carbon nitrogen double bond through its reaction with cobalt(II, nickel(II, and copper(II metal salts in ethanol which are reported and characterized based on elemental analyses, IR, solid reflectance, magnetic moment, molar conductance, and thermal analysis (TG. From the elemental analyses data, 1 : 2 metal complexes are formed having the general formulae [MCl2(HL2] · yH2O (where M = Co(II, Ni(II, and Cu(II, y = 1–3. The important infrared (IR spectral bands corresponding to the active groups in the ligand and the solid complexes under investigation were studied. IR spectra show that ligand is coordinated to the metal ions in a neutral bidentate manner with ON donor sites. The solid complexes have been synthesized and studied by thermogravimetric analysis. All the metal chelates are found to be nonelectrolytes. From the magnetic and solid reflectance spectra, the complexes (cobalt(II, nickel(II, and copper(II have octahedral and square planner geometry, respectively. The antibacterial and antifungal activity’s data show that the metal complexes have a promising biological activity comparable with the parent ligand against bacterial and fungal species.

  8. Synthesis, UV/vis, FT-IR and Mössbauer spectroscopic characterization and molecular structure of the Bis[4-(2-aminoethyl)morpholine](tetrakis(4-metoxyphenyl)porphyrinato) iron(II) complex

    Science.gov (United States)

    Ben Haj Hassen, Leila; Ezzayani, Khaireddine; Rousselin, Yoann; Stern, Christine; Nasri, Habib; Schulz, Charles E.

    2016-04-01

    The synthesis, the UV-visible, FT-IR and Mössbauer spectroscopy and the crystal structure characterizations of the bis[4-(2-Aminoethyl)morpholine]tetrakis(4-metoxyphenyl)porphy-rinato)iron(II) complex are described. The title compound crystallizes in the triclinic, space group P-1, with a = 11.1253(4) Å, b = 11.2379(4) Å, c = 11.5488(4) Å, α = 72.304(2)°, β = 86.002(2)°, γ = 72.066(2)°, V = 1308.28(8) Å3, Z = 1. The Môssbauer data are consistent with an iron(II) low-spin (S = 0) porphyin species. The spin-state is confirmed by the value of the average equatorial iron-nitrogen pyrrole distance (Fe__Np = 1.988(2) Å) which is in the normal range of low-spin iron(II) porphyrins. The supramolecular architecture involve hydrogen bonding including C__H … O and weak C__H … Cg π intermolecular interactions involving centroides (Cg) pyrrole and phenyl rings.

  9. FT-IR, FT-Raman, UV, NMR spectra, molecular structure, ESP, NBO and HOMO-LUMO investigation of 2-methylpyridine 1-oxide: a combined experimental and DFT study.

    Science.gov (United States)

    Shoba, D; Periandi, S; Boomadevi, S; Ramalingam, S; Fereyduni, E

    2014-01-24

    In this paper, the equilibrium geometry, bonding features, vibrational frequencies, (1)H and (13)C chemical shift values, molecular electrostatic potential maps, HOMO-LUMO energies and several thermodynamic parameters of title compound in the ground state have been calculated by using the density functional method with 6-31G(d,p) and 6-311G(d,p) basis sets. A detailed interpretation of the infrared and Raman spectra of 2-methylpyridine 1-oxide was reported. Furthermore, natural bond orbitals were performed in this work. The theoretical results showed an excellent agreement with the experimental values.

  10. Raman, FTIR, photoacoustic-infrared, and inelastic neutron scattering spectra of ternary metal hydride salts A2MH5, (A = Ca, Sr, Eu; M = Ir, Rh) and their deuterides.

    Science.gov (United States)

    Barsan, Mirela M; Butler, Ian S; Gilson, Denis F R; Moyer, Ralph O; Zhou, Wei; Wu, Hui; Udovic, Terrence J

    2012-03-15

    The vibrational spectra of the ternary metal hydride (deuteride) salts, A(2)MH(5) and A(2)MD(5), where A = calcium, strontium and europium and M = iridium(I) and rhodium(I), have been assigned using Raman, Fourier transform infrared, photoacoustic infrared, and inelastic neutron scattering spectroscopies and density functional theory (DFT) calculations. The wavenumbers of the infrared-active stretching vibrations depend upon the ionization energies of the central metal atom and the cation. The phase transition in calcium pentahydridoiridate(I) was studied as a function of temperature and pressure.

  11. Pyrazoles and imidazoles as ligands. X. electron paramagnetic resonance spectra of MnII in a tetragonal environment of four pyrazoles and two anions

    NARCIS (Netherlands)

    Dowsing, R.D.; Nieuwenhuijse, B.; Reedijk, J.

    1971-01-01

    Electron Paramagnetic Resonance Spectra have been recorded for some compounds of the type Mn(ligand)4- (anion)2, with pyrazole and 3(5)-methyl pyrazole as the ligands, and Cl−, Br−, I−, and NO3−, as the anions. The spectra show absorptions far from geff=2 for all compounds at both X- and Q-band fre

  12. Vibrational analysis using FT-IR, FT-Raman spectra and HF-DFT methods and NBO, NLO, NMR, HOMO-LUMO, UV and electronic transitions studies on 2,2,4-trimethyl pentane

    Science.gov (United States)

    Suvitha, A.; Periandy, S.; Govindarajan, M.; Gayathri, P.

    2015-03-01

    In this work, the vibrational spectral analysis was carried out by using Raman and infrared spectroscopy in the range 100-4000 cm-1and 50-4000 cm-1, respectively, for 2,2,4-Trimethyl Pentane, TMP (C8H18) molecule. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and geometrical parameter calculations based on Hartree Fock (HF) and density functional theory (DFT) method with 6-311++G(d,p) basis set. The scaled B3LYP/6-311++G(d,p) results shows the best agreement with the experimental values over the other method. The calculated HOMO and LUMO energies shows that charge transfer within the molecule. The physical reactions of single bond hydrocarbon TMP were investigated. The results of the calculations were applied to simulate spectra of the title compound, which shows the excellent agreement with observed spectra. Besides, Mulliken atomic charges, UV, frontier molecular orbital (FMO), MEP, NLO activity, Natural Bond-Orbital (NBO) analysis, NMR and thermodynamic properties of title molecule were also performed.

  13. Single-conformation infrared spectra of model peptides in the amide I and amide II regions: experiment-based determination of local mode frequencies and inter-mode coupling.

    Science.gov (United States)

    Buchanan, Evan G; James, William H; Choi, Soo Hyuk; Guo, Li; Gellman, Samuel H; Müller, Christian W; Zwier, Timothy S

    2012-09-07

    Single-conformation infrared spectra in the amide I and amide II regions have been recorded for a total of 34 conformations of three α-peptides, three β-peptides, four α/β-peptides, and one γ-peptide using resonant ion-dip infrared spectroscopy of the jet-cooled, isolated molecules. Assignments based on the amide NH stretch region were in hand, with the amide I/II data providing additional evidence in favor of the assignments. A set of 21 conformations that represent the full range of H-bonded structures were chosen to characterize the conformational dependence of the vibrational frequencies and infrared intensities of the local amide I and amide II modes and their amide I/I and amide II/II coupling constants. Scaled, harmonic calculations at the DFT M05-2X/6-31+G(d) level of theory accurately reproduce the experimental frequencies and infrared intensities in both the amide I and amide II regions. In the amide I region, Hessian reconstruction was used to extract local mode frequencies and amide I/I coupling constants for each conformation. These local amide I frequencies are in excellent agreement with those predicted by DFT calculations on the corresponding (13)C = (18)O isotopologues. In the amide II region, potential energy distribution analysis was combined with the Hessian reconstruction scheme to extract local amide II frequencies and amide II/II coupling constants. The agreement between these local amide II frequencies and those obtained from DFT calculations on the N-D isotopologues is slightly worse than for the corresponding comparison in the amide I region. The local mode frequencies in both regions are dictated by a combination of the direct H-bonding environment and indirect, "backside" H-bonds to the same amide group. More importantly, the sign and magnitude of the inter-amide coupling constants in both the amide I and amide II regions is shown to be characteristic of the size of the H-bonded ring linking the two amide groups. These amide I/I and

  14. A mid-IR study of Hickson Compact Groups II. Multi-wavelength analysis of the complete GALEX-Spitzer Sample

    CERN Document Server

    Bitsakis, T; da Cunha, E; Diaz-Santos, T; Floc'h, E Le; Magdis, G

    2011-01-01

    We present a comprehensive study on the impact of the environment of compact galaxy groups on the evolution of their members using a multi-wavelength analysis, from the UV to the infrared, for a sample of 32 Hickson compact groups (HCGs) containing 135 galaxies. Fitting the SEDs of all galaxies with the state-of-the-art model of da Cunha (2008) we can accurately calculate their mass, SFR, and extinction, as well as estimate their infrared luminosity and dust content. We compare our findings with samples of field galaxies, early-stage interacting pairs, and cluster galaxies with similar data. We find that classifying the groups as dynamically "old" or "young", depending on whether or not at least one quarter of their members are early-type systems, is physical and consistent with past classifications of HCGs based on their atomic gas content. [...ABRIDGED...] We also examine their SF properties, UV-optical and mid-IR colors, and we conclude that all the evidence point to an evolutionary scenario in which the e...

  15. Copper(II) and lead(II) removal from aqueous solution by water treatment residues.

    Science.gov (United States)

    Castaldi, Paola; Silvetti, Margherita; Garau, Giovanni; Demurtas, Daniela; Deiana, Salvatore

    2015-01-01

    In this study, we investigated the ability of Fe- and Al-based water treatment residues (Fe- and Al-WTR) to accumulate Pb(II) and Cu(II) at pH 4.5. The role of the inorganic and organic fractions of WTRs in metals sorption was also assessed. Sorption isotherms showed a higher sorption of Pb(II) by both WTRs with respect to Cu(II) (e.g. 0.105 and 0.089 mmol g(-1) of Pb(II) and Cu(II) respectively sorbed by Fe-WTR). Fe-WTR revealed a stronger sorbent for both metals than Al-WTR. The amount of Pb(II) and Cu(II) sorbed by Fe-WTR was about the 69% and 63% higher than that sorbed by the Al-WTR. The organic matter of Fe- and Al-WTR contributed to about 26% and 8.5% respectively in the sorption of both metals. The sequential extraction procedure showed that the greatest amount of metals sorbed by both WTRs were tightly bound and not extractable, and this was particularly apparent for Cu(II). The FT-IR spectra indicated the formation of inner-sphere complexes between the Fe(Al)-O nucleus and Pb(II) and Cu(II). Moreover, the FT-IR spectra also suggested that the humic fraction of WTRs interacted, through the carboxylate groups, with Cu(II) and Pb(II) by forming mainly monodentate and bidentate complexes, respectively.

  16. 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).

    Science.gov (United States)

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

    2007-07-01

    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.

  17. Infrared spectra of U.S. automobile original finishes (post - 1989). VIII: In situ identification of bismuth vanadate using extended range FT-IR spectroscopy, Raman spectroscopy, and X-ray fluorescence spectrometry.

    Science.gov (United States)

    Suzuki, Edward M

    2014-03-01

    Chrome Yellow (PbCrO4 ·xPbSO4 ) was a common pigment in U.S. automobile OEM finishes for more than three decades, but in the early 1990s its use was discontinued. One of its main replacements was Bismuth Vanadate (BiVO4 ·nBi2 MoO6 , n = 0-2), which was commercially introduced in 1985, as this inorganic pigment also produces a very bright hue and has excellent outdoor durability. This paper describes the in situ identification of Bismuth Vanadate in automotive finishes using FT-IR and dispersive Raman spectroscopy and XRF spectrometry. Some differentiation of commercial formulations of this pigment is possible based on far-infrared absorptions, Raman data, and elemental analysis. The spectral differences arise from the presence or absence of molybdenum, the use of two crystal polymorphs of BiVO4 , and differences in pigment stabilizers. Bismuth Vanadate is usually not used alone, and it is typically found with Isoindoline Yellow, hydrous ferric oxide, rutile, Isoindolinone Yellow 3R, or various combinations of these.

  18. First High Resolution IR Spectra of 1-^{13}C-PROPANE. the νb{9} B-Type Band Near 366.404 \\wn and the νb{26} C-Type Band Near 748.470 \\wn. Determination of Ground and Upper State Constants.

    Science.gov (United States)

    Daunt, S. J.; Grzywacz, Robert; Lafferty, Walter; Flaud, Jean-Marie; Billinghurst, Brant E.

    2017-06-01

    We report in this talk on the first high resolution IR spectra (Δν = 0.0009 \\wn) of the 1-^{13}C-Propane isotopologue. Spectra were taken on the Bruker FTS instrument on the Far-IR beamline at the Canadian National Synchrotron (CLS) located at the University of Saskatchewan. The νb{9} B-type band centered near 366.404 \\wn appears unperturbed and lines were assigned up to K = 17 and J = 50. Since the 1960 MW study of Lide only used 6 J lines of K = 0 we had to use GSCD analyses to determine a fuller set of molecular constants for this molecule. Since normal propane has been detected using the νb{26} C-type band in Titan and other astrophysical objects our main focus was on the analagous bands for the both the 1-^{13}C and 2-^{13}C isotopologues. Assigned lines up to K = 17, J = 50 in νb{26} were analyzed with GSCD to independently obtain ground state rotational constants. These were consistent with those obtained from the νb{9} analysis. Upper state constants were also determined that reproduce the vast majority of this band. As in the normal and 2-^{13}C species a Coriolis resonance with the 2νb{9} state causes lines of most K levels above 15 to be shifted. We did not have enough sample available at the time of these experiments to be able to record the 2νb{9} - νb{9} hot band transitions in the low frequency study of νb{9}. Lide, J. Chem. Phys. 33, p. 1514 ff. (1960) Flaud, Kwabia Tchana, Lafferty & Nixon, Mol. Phys. 108, p. 699 ff. (2010)

  19. The Swift GRB Host Galaxy Legacy Survey. II. Rest-frame Near-IR Luminosity Distribution and Evidence for a Near-solar Metallicity Threshold

    Science.gov (United States)

    Perley, D. A.; Tanvir, N. R.; Hjorth, J.; Laskar, T.; Berger, E.; Chary, R.; de Ugarte Postigo, A.; Fynbo, J. P. U.; Krühler, T.; Levan, A. J.; Michałowski, M. J.; Schulze, S.

    2016-01-01

    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 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.

  20. THE SWIFT GRB HOST GALAXY LEGACY SURVEY. II. REST-FRAME NEAR-IR LUMINOSITY DISTRIBUTION AND EVIDENCE FOR A NEAR-SOLAR METALLICITY THRESHOLD

    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: dperley@dark-cosmology.dk [Instituto de Astrofísica, Facultad de Física, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, 7820436 Macul, Santiago 22 (Chile)

    2016-01-20

    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.

  1. Synthesis, Characterization and Thermal Analysis of a New Acetic Acid (2-Hydroxy-benzylidene)-hydrazide and its Complexes with Hg(II) and Pd(II)

    OpenAIRE

    Sahebalzamani, Hajar; GHAMMAMY, Shahriare; Dexhkam, Shaghayegh; Moghadam, Alireza Hemati; Siavoshifar, Farhod

    2011-01-01

    The new complexes have been synthesized by the reaction of Hg(II) and Pd(II) with acetic acid(2-hydroxy-benzylidene)- hydrazide (L). These new complexes were characterized by elemental analysis, IR, H NMR spectroscopy and UV spectral techniques. The changes observed between the FT-IR, H NMR and UV-Vis spectra of the ligands and of the complexes allowed us to establish the coordination mode of the metal in complexes. Thermal properties, TG-DTA of these complexes were studied. TG- DTA and other...

  2. Photochemical properties of trans-1-chloro-3,3,3-trifluoropropene (trans-CHCl═CHCF3): OH reaction rate constant, UV and IR absorption spectra, global warming potential, and ozone depletion potential.

    Science.gov (United States)

    Orkin, Vladimir L; Martynova, Larissa E; Kurylo, Michael J

    2014-07-17

    Measurements of the rate constant for the gas-phase reactions of OH radicals with trans-1-chloro-3,3,3-trifluoropropene (trans-CHCl═CHCF3) were performed using a flash photolysis resonance-fluorescence technique over the temperature range 220-370 K. The reaction rate constant exhibits a noticeable curvature of the temperature dependence in the Arrhenius plot, which can be represented by the following expression: kt-CFP (220-370 K) = 1.025 × 10(-13) × (T/298)(2.29) exp(+384/T) cm(3 )molecule(-1) s(-1). The room-temperature rate constant was determined to be kt-CFP (298 K) = (3.29 ± 0.10) × 10(-13) cm(3) molecule(-1) s(-1), where the uncertainty includes both two standard errors (statistical) and the estimated systematic error. For atmospheric modeling purposes, the rate constant below room temperature can be represented by the following expression: kt-CFP (220-298 K) = (7.20 ± 0.46) × 10(-13) exp[-(237 ± 16)/T] cm(3) molecule(-1) s(-1). There was no difference observed between the rate constants determined at 4 kPa (30 Torr) and 40 kPa (300 Torr) at both 298 and 370 K. The UV and IR absorption cross sections of this compound were measured at room temperature. The atmospheric lifetime, global warming potential, and ozone depletion potential of trans-CHCl═CHCF3 were estimated.

  3. Phonon side bands in the absorption spectra of nickel(2+) and cobalt(2+) in cadmium iodide and lead(II) iodide.

    NARCIS (Netherlands)

    Kuindersma, S. R.; Boudewijn, Pieter Reinder; Haas, C.; Bethlehem, J.; Meetsma, A.

    1982-01-01

    The absorption and magnetic CD spectra of the 3A2g → 1Eg electronic transition of CdI2:Ni2+ and PbI2:Ni2+ and of the a4T1g → b2T1g, 2A1g transition of CdI2:Co2+ were measured. The spectra show a complicated fine structure caused by the coupling with nonlocalized vibrational modes of the host

  4. DFT calculations and experimental FT-IR, dispersive-Raman and EPR spectral studies of Copper (II) chloride complex with 3-amino-1-methylbenzene.

    Science.gov (United States)

    Kumru, Mustafa; Bardakçı, Tayyibe; Güner, Sadik

    2014-04-05

    In this study, we present the synthesis and the characterization of Copper (II) chloride complex with 3-amino-1-methylbenzene (3A1MB). This complex was characterized by vibrational and EPR spectroscopic techniques and elemental analysis. The molecular structure and spectrometry of this complex: Cu(3A1MB)2Cl2 and its ligand: 3A1MB have been investigated theoretically by performing DFT/B3LYP calculations. Cu(3A1MB)2Cl2 has been optimized as two conformers and the more stable conformer is determined. The optimized geometries and calculated vibrational frequencies have been evaluated via comparison with experimental values, and the normal modes were assigned on the basis of the percent potential energy distribution (PED). A good agreement between calculated and experimental data is observed.

  5. Infrared spectroscopy of radio-luminous OH/IR stars

    Science.gov (United States)

    Jones, Terry Jay; Hyland, A. R.; Fix, John D.; Cobb, Michael L.

    1988-01-01

    Low-resolution 1.5-2.5-micron spectra for 21 radio-luminous OH/IR stars are presented. These spectra divide into two broad classes. Those with very strong water-vapor absorption closely resemble the spectra of classical Mira variables and are classified Type VM. Those with weaker water-vapor absorption, but still showing strong CO absorption, resemble the spectra of true core-burning supergiants and are classified Type SG. Comparison of the classification of 30 radio-luminous OH/IR stars with their Delta(V)s and luminosities suggests this classification is a good indicator of the intrinsic nature of the underlying star. There is some evidence, however, that some true supergiants (massive main-sequence progenitors) develop the pulsation properties and photospheric characteristics of the Mira-like OH/IR stars when they become optically obscured OH/IR stars.

  6. Inequality spectra

    Science.gov (United States)

    Eliazar, Iddo

    2017-03-01

    Inequality indices are widely applied in economics and in the social sciences as quantitative measures of the socioeconomic inequality of human societies. The application of inequality indices extends to size-distributions at large, where these indices can be used as general gauges of statistical heterogeneity. Moreover, as inequality indices are plentiful, arrays of such indices facilitate high-detail quantification of statistical heterogeneity. In this paper we elevate from arrays of inequality indices to inequality spectra: continuums of inequality indices that are parameterized by a single control parameter. We present a general methodology of constructing Lorenz-based inequality spectra, apply the general methodology to establish four sets of inequality spectra, investigate the properties of these sets, and show how these sets generalize known inequality gauges such as: the Gini index, the extended Gini index, the Rényi index, and hill curves.

  7. Spitzer-IRS Spectroscopy of the Prototypical Starburst Galaxy NGC7714

    CERN Document Server

    Brandl, B R; Higdon, S J U; Charmandaris, V; Spoon, H W W; Herter, T L; Hao, L; Bernard-Salas, J; Houck, J R; Armus, L; Soifer, B T; Grillmair, C J; Appleton, P N

    2004-01-01

    We present observations of the starburst galaxy NGC 7714 with the Infrared Spectrograph IRS on board the Spitzer Space Telescope. The spectra yield a wealth of ionic and molecular features that allow a detailed characterization of its properties. NGC 7714 has an HII region-like spectrum with strong PAH emission features. We find no evidence for an obscured active galactic nucleus, and with [NeIII]/[NeII]~0.73, NGC7714 lies near the upper end of normal-metallicity starburst galaxies. With very little slicate absorption and a temperature of the hottest dust component of 340K, NGC 7714 is the perfect template for a young, unobscured starburst

  8. Computational Study of Metal-Dinitrogen Keggin-Type Polyoxometalate Complexes [PW11O39M(II)N2)](5-) (M = Ru, Os, Re, Ir): Bonding Nature and Dinitrogen Splitting.

    Science.gov (United States)

    Liu, Chun-Guang; Liu, Shuang; Zheng, Ting

    2015-08-17

    Molecular geometry, electronic structure, and metal-dinitrogen bonding nature of a series of metal-dinitrogen derivatives of Keggin-type polyoxometalates (POMs) [PW11O39M(II)N2)](5-) (M = Ru, Os, Re, Ir) have been studied by using a density functional theory (DFT) method with the M06L functional. Among these Keggin-type POM complexes, Os- and Re-substituted POM complexes are the most active for N2 adsorption with considerable adsorption energy. The electronic structure analysis shows that Os(II) and Re(II) centers in their metal-dinitrogen POM complexes possess π(2)xzπ(2)yzπ(2)xy and π(2)xzπ(2)yzπ(1)xy configurations, respectively. DFT-M06L calculations show that the possible synthesis routes proposed in this work for the Ru-, Os-, and Re-dinitrogen POM complexes are thermodynamically feasible under various solvent environments. Meanwhile, the Re-dinitrogen POM complex was assessed for the direct cleavage of dinitrogen molecule. In the reaction mechanism, a dimeric Keggin-type POM derivative of rhenium could represent the intermediate which undergoes N-N bond scission. The calculated free energy barrier (ΔG(⧧)) for a transition state with a zigzag conformation is 16.05 kcal mol(-1) in tetrahydrofuran, which is a moderate barrier for the cleavage of the N-N bond when compared with the literature values. In conclusion, regarding the direct cleavage of the dinitrogen molecule, the findings would be very useful to guide the search for a potential N2 cleavage compound into totally inorganic POM fields.

  9. Measuring PAH Emission in Ultradeep Spitzer IRS Spectroscopy of High Redshift IR Luminous Galaxies

    CERN Document Server

    Teplitz, H I; Armus, L; Chary, R; Marshall, J A; Colbert, J W; Frayer, D T; Pope, A; Blain, A; Spoon, H; Charmandaris, V; Scott, D

    2007-01-01

    The study of the dominant population of high redshift IR-luminous galaxies (10^11 - 10^12 Lsun at 1IR. We present the deepest spectra taken to date with the Infrared Spectrograph (IRS) on the Spitzer Space Telescope. We targeted two faint (f24~0.15 mJy) sources in the Southern GOODS field at z=1.09 and z=2.69. Spectra of the lower redshift target were taken in the observed-frame 8--21 micron range, while the spectrum of the higher redshift target covered 21--37 microns. We also present the spectra of two secondary sources within the slit. We detect strong PAH emission in all four targets, and compare the spectra to those of local galaxies observed by the IRS. The z=1.09 source appears to be a typical, star-formation dominated IR-luminous galaxy, while the z=2.69 source is a composite source with strong star formation and a prominent AGN. The IRAC colors of this source show no evidence of rest-frame near-infrared stellar photospheric...

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

    Science.gov (United States)

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

    2002-08-01

    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.

  11. Synthesis and evaluation of new salicylaldehyde-2-picolinylhydrazone Schiff base compounds of Ru(II), Rh(III) and Ir(III) as in vitro antitumor, antibacterial and fluorescence imaging agents.

    Science.gov (United States)

    Palepu, Narasinga Rao; Nongbri, S L; Premkumar, J Richard; Verma, Akalesh Kumar; Bhattacharjee, Kaushik; Joshi, S R; Forbes, Scott; Mozharivskyj, Yurij; Thounaojam, Romita; Aguan, K; Kollipara, Mohan Rao

    2015-06-01

    Reaction of salicylaldehyde-2-picolinylhydrazone (HL) Schiff base ligand with precursor compounds [{(p-cymene)RuCl2}2] 1, [{(C6H6)RuCl2}2] 2, [{Cp*RhCl2}2] 3 and [{Cp*IrCl2}2] 4 yielded the corresponding neutral mononuclear compounds 5-8, respectively. The in vitro antitumor evaluation of the compounds 1-8 against Dalton's ascites lymphoma (DL) cells by fluorescence-based apoptosis study and by their half-maximal inhibitory concentration (IC50) values revealed the high antitumor activity of compounds 3, 4, 5 and 6. Compounds 1-8 render comparatively lower apoptotic effect than that of cisplatin on model non-tumor cells, i.e., peripheral blood mononuclear cells (PBMC). The antibacterial evaluation of compounds 5-8 by agar well-diffusion method revealed that compound 6 is significantly effective against all the eight bacterial species considered with zone of inhibition up to 35 mm. Fluorescence imaging study of compounds 5-8 with plasmid circular DNA (pcDNA) and HeLa RNA demonstrated their fluorescence imaging property upon binding with nucleic acids. The docking study with some key enzymes associated with the propagation of cancer such as ribonucleotide reductase, thymidylate synthase, thymidylate phosphorylase and topoisomerase II revealed strong interactions between proteins and compounds 5-8. Conformational analysis by density functional theory (DFT) study has corroborated our experimental observation of the N, N binding mode of ligand. Compounds 5-8 exhibited a HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap 2.99-3.04 eV. Half-sandwich ruthenium, rhodium and iridium compounds were obtained by treatment of metal precursors with salicylaldehyde-2-picolinylhydrazone (HL) by in situ metal-mediated deprotonation of the ligand. Compounds under investigation have shown potential antitumor, antibacterial and fluorescence imaging properties. Arene ruthenium compounds exhibited higher activity compared to that of Cp*Rh/Cp*Ir

  12. Spitzer IRAC Images and Sample Spectra of Cassiopeia A's Explosion

    CERN Document Server

    Ennis, J A; Reach, W T; Smith, J D; Rho, J; Delaney, T A; Gomez, H L; Kozasa, T

    2006-01-01

    We present Spitzer IRAC images, along with representative 5.27 to 38.5 micron IRS spectra of the Cassiopeia A supernova remnant. We find that various IRAC channels are each most sensitive to a different spectral and physical component. Channel 1 (3.6 micron) matches radio synchrotron images. Where Channel 1 is strong with respect to the other channels, the longer-wavelength spectra show a broad continuum gently peaking around 26 micron, with weak or no lines. We suggest that this is due to un-enriched progenitor circumstellar dust behind the outer shock, processed by shock photons and electrons. Where Channel 4 (8 micron) is bright relative to the other IRAC channels, the long-wavelength spectra show a strong, 2-3 micron-wide peak at 21 micron, likely due to silicates and proto-silicates, as well as strong ionic lines of [Ar II], [Ar III], [S IV] and [Ne II]. In these locations, the dust and ionic emission originate from the explosion's O-burning layers. The regions where Channels 2 (4.5 micron) and 3 (5.6 mi...

  13. Synthesis and characterization of VO(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes of chromone based azo-linked Schiff base ligand

    Science.gov (United States)

    Anitha, C.; Sheela, C. D.; Tharmaraj, P.; Johnson Raja, S.

    2012-12-01

    Azo-Schiff-base complexes of VO(II), Co(II), Ni(II), Cu(II) and Zn(II) have been synthesized and characterized by elemental analysis, IR, UV-Vis, 1H NMR, mass spectra, molar conductance, magnetic susceptibility measurement, electron spin resonance (EPR), CV, fluorescence, NLO and SEM. The conductance data indicate the nonelectrolytic nature of the complexes, except VO(II) complex which is electrolytic in nature. On the basis of electronic spectra and magnetic susceptibility octahedral geometry has been proposed for the complexes. The EPR spectra of copper and oxovanadium complexes in DMSO at 300 and 77 K were recorded and its salient features are reported. The redox behavior of the copper(II) complex was studied using cyclic voltammetry. The in vitro antimicrobial activity against Staphylococcus aureus, Escherichia coli, Salmonella enterica typhi, Bacillus subtilis and Candida strains was studied and compared with that of free ligand by well-diffusion technique. The azo Schiff base exhibited fluorescence properties originating from intraligand (π-π∗) transitions and metal-mediated enhancement is observed on complexation and so the synthesized complexes can serve as potential photoactive materials as indicated from their characteristic fluorescence properties. On the basis of the optimized structures, the second-order nonlinear optical properties (NLO) are calculated by using second-harmonic generation (SHG) and also the surface morphology of the complexes was studied by SEM.

  14. ATR-FT-IR spectral collection of conservation materials in the extended region of 4000-80 cm⁻¹.

    Science.gov (United States)

    Vahur, Signe; Teearu, Anu; Peets, Pilleriin; Joosu, Lauri; Leito, Ivo

    2016-05-01

    In this paper, a spectral collection of over 150 ATR-FT-IR spectra of materials related to cultural heritage and conservation science has been presented that have been measured in the extended region of 4000-80 cm(-1) (mid-IR and far-IR region). The applicability of the spectra and, in particular, the extended spectral range, for investigation of art-related materials is demonstrated on a case study. This collection of ATRFT-IR reference spectra is freely available online (http://tera.chem.ut.ee/IR_spectra/) and is meant to be a useful tool for researchers in the field of conservation and materials science.

  15. 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

    Science.gov (United States)

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

    2004-11-01

    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.

  16. Deriving the extinction to young stellar objects using [FeII] near-infrared emission lines. Prescriptions from GIANO high-resolution spectra

    CERN Document Server

    Pecchioli, Tommaso; Massi, Fabrizio; Oliva, Ernesto

    2016-01-01

    The near-infrared emission lines of Fe$^{+}$ at 1.257, 1.321, and 1.644 $\\mu$m share the same upper level; their ratios can then be exploited to derive the extinction to a line emitting region once the relevant spontaneous emission coefficients are known. This is commonly done, normally from low-resolution spectra, in observations of shocked gas from jets driven by Young Stellar Objects. In this paper we review this method, provide the relevant equations, and test it by analyzing high-resolution ($R \\sim 50000$) near-infrared spectra oftwo young stars, namely the Herbig Be star HD 200775 and the Be star V1478 Cyg, which exhibit intense emission lines. The spectra were obtained with the new GIANO echelle spectrograph at the Telescopio Nazionale Galileo. Notably, the high-resolution spectra allowed checking the effects of overlapping telluric absorption lines. A set of various determinations of the Einstein coefficients are compared to show how much the available computations affect extinction derivation. The m...

  17. Comparison between ATR-IR, Raman, concatenated ATR-IR and Raman spectroscopy for the determination of total antioxidant capacity and total phenolic content of Chinese rice wine.

    Science.gov (United States)

    Wu, Zhengzong; Xu, Enbo; Long, Jie; Pan, Xiaowei; Xu, Xueming; Jin, Zhengyu; Jiao, Aiquan

    2016-03-01

    The application of attenuated total reflectance infrared spectroscopy (ATR-IR), Raman spectroscopy (RS) and combination of ATR-IR and RS for measurements of total antioxidant capacity (TAC) and total phenolic content (TPC) of Chinese rice wine (CRW) were investigated in this study. Synergy interval partial least-squares (SiPLS), support vector machine (SVM) and principal component analysis (PCA) were applied to process the merged data from two individual instruments. It was observed that the performances of models based on the RS spectra were better than those based on the ATR-IR spectra. In addition, SVM models based on the efficient information extracted from ATR-IR and RS spectra were superior to PLS models based on the same information and PLS models based on ATR-IR or RS spectra. The overall results demonstrated that integrating ATR-IR and RS was possible and could improve the prediction accuracy of TAC and TPC in CRWs.

  18. Gas-phase peptide structures unraveled by far-IR spectroscopy: combining IR-UV ion-dip experiments with Born-Oppenheimer molecular dynamics simulations.

    Science.gov (United States)

    Jaeqx, Sander; Oomens, Jos; Cimas, Alvaro; Gaigeot, Marie-Pierre; Rijs, Anouk M

    2014-04-01

    Vibrational spectroscopy provides an important probe of the three-dimensional structures of peptides. With increasing size, these IR spectra become very complex and to extract structural information, comparison with theoretical spectra is essential. Harmonic DFT calculations have become a common workhorse for predicting vibrational frequencies of small neutral and ionized gaseous peptides. Although the far-IR region (IR spectra of peptides. Here, Born-Oppenheimer molecular dynamics (BOMD) is applied to predict the far-IR signatures of two γ-turn peptides. Combining experiments and simulations, far-IR spectra can provide structural information on gas-phase peptides superior to that extracted from mid-IR and amide A features.

  19. Synthesis, physico-chemical studies of manganese(II), cobalt(II), nickel(II), copper(II) and zinc(II) complexes with some p-substituted acetophenone benzoylhydrazones and their antimicrobial activity.

    Science.gov (United States)

    Singh, Vinod P; Singh, Shweta; Katiyar, Anshu

    2009-04-01

    Complexes of the type [M(pabh)(H2O)Cl], [M(pcbh)(H2O)Cl] and [M(Hpabh)(H2O)2 (SO4)] where, M = Mn(II), Co(II), Ni(II), Cu(II) and Zn(II); Hpabh = p-amino acetophenone benzoyl hydrazone and Hpcbh = p-chloro acetophenone benzoyl hydrazone have been synthesized and characterized with the help of elemental analyses, electrical conductance, magnetic susceptibility measurements, electronic, ESR and IR spectra, thermal (TGA & DTA) and X-ray diffraction studies. Co(II), Ni(II) and Cu(II) chloride complexes are square planar, whereas their sulfate complexes have spin-free octahedral geometry. ESR spectra of Cu(II) complexes with Hpabh are axial and suggest d(x(2)-y(2) as the ground state. The ligand is bidentate bonding through > C = N--and deprotonated enolate group in all the chloro complexes, whereas, >C = N and >C = O groups in all the sulfato complexes. Thermal studies (TGA & DTA) on [Cu(Hpabh)(H2O)2(SO4)] indicate a multistep decomposition pattern, which are both exothermic and endothermic in nature. X-ray powder diffraction parameters for [Co(pabh)(H2O)Cl] and [Ni(Hpabh)(H2O)2(SO4)] correspond to tetragonal and orthorhombic crystal lattices, respectively. The ligands as well as their complexes show a significant antifungal and antibacterial activity. The metal complexes are more active than the ligand.

  20. IR study of nova V2468 Cyg from early decline to the coronal phase

    CERN Document Server

    Raj, A; Rudy, Richard J; Russell, Ray W; Lynch, David K; Woodward, Charles E; Sitko, Michael; Day-Wilson, Amanda; Perry, R Brad; KIM, Sang Chul; Pak, Mina

    2015-01-01

    We present infrared spectroscopic and photometric observations of the nova V2468 Cyg covering the period from 2008 March 13 till 2008 November 11. The JHK spectra of the object have been taken from the Mount Abu Infrared Observatory using the Near-Infrared Imager/Spectrometer. Spectra from 0.8-5.2 micron are also presented that were obtained using the NASA Infrared Telescope Facility and the SPEX instrument. The spectra are dominated by strong H I lines from the Brackett and Paschen series, Fe II, OI and CI lines in the initial days, typical of an Fe II type nova. The lines were broader in the period immediately after outburst with measured FWHM of 1800-2300 km/s for the Pa-beta and Br-gamma lines. These values narrowed to 1500-1600 km/s by 12 days from outburst. The spectra showed prominent He I lines at 1.0830 and 2.0581 micron together with H I and O I emission features after 36 days from outburst. Our IR observations show the comparatively broad emission lines, the rapid development of the spectrum to hig...

  1. FT-IR, RAMAN AND DFT STUDIES ON THE VIBRATIONAL ...

    African Journals Online (AJOL)

    KEY WORDS: 2,2-Bis(aminoethoxy)propane, IR spectra, Raman spectra, ... were first optimized by B3LYP with 6-311G++(d,p) basis set in the gas phase. .... Molecular electronic polarizability of symmetric vibrational form of NH2 changes more ...

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

    Science.gov (United States)

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

    2017-09-01

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

  3. Distinguishing and grading human gliomas by IR spectroscopy.

    Science.gov (United States)

    Steiner, Gerald; Shaw, Anthony; Choo-Smith, Lin-P'ing; Abuid, Mario H; Schackert, Gabriele; Sobottka, Stephan; Steller, Wolfram; Salzer, Reiner; Mantsch, Henry H

    2003-01-01

    As a molecular probe of tissue composition, IR spectroscopy can potentially serve as an adjunct to histopathology in detecting and diagnosing disease. This study demonstrates that cancerous brain tissue (astrocytoma, glioblastoma) is distinguishable from control tissue on the basis of the IR spectra of thin tissue sections. It is further shown that the IR spectra of astrocytoma and glioblastoma affected tissue can be discriminated from one another, thus providing insight into the malignancy grade of the tissue. Both the spectra and the methods employed for their classification reveal characteristic differences in tissue composition. In particular, the nature and relative amounts of brain lipids, including both the gangliosides and phospholipids, appear to be altered in cancerous compared to control tissue. Using a genetic classification approach, classification success rates of up to 89% accuracy were obtained, depending on the number of regions included in the model. The diagnostic potential and practical applications of IR spectroscopy in brain tumor diagnosis are discussed.

  4. Iminodiacetic acid functionalized cation exchange resin for adsorptive removal of Cr(VI), Cd(II), Ni(II) and Pb(II) from their aqueous solutions.

    Science.gov (United States)

    Misra, R K; Jain, S K; Khatri, P K

    2011-01-30

    Iminodiacetic acid functionality has been introduced on styrene-divinyl benzene co-polymeric beads and characterized by FT-IR in order to develop weak acid based cation exchange resin. This resin was evaluated for the removal of different heavy metal ions namely Cd(II), Cr(VI), Ni(II) and Pb(II) from their aqueous solutions. The results showed greater affinity of resin towards Cr(VI) for which 99.7% removal achieved in optimal conditions following the order Ni(II)>Pb(II)>Cd(II) with 65%, 59% and 28% removal. Experiments were also directed towards kinetic studies of adsorption and found to follow first order reversible kinetic model with the overall rate constants 0.3250, 0.2393, 0.4290 and 0.2968 for Cr(VI), Ni(II), Pb(II) and Cd(II) removal respectively. Detailed studies of Cr(VI) removal has been carried out to see the effect of pH, resin dose and metal ion concentration on adsorption and concluded that complexation enhanced the chromium removal efficacy of resin drastically, which is strongly pH dependent. The findings were also supported by the comparison of FT-IR spectra of neat resin with the chromium-adsorbed resin.

  5. Synthesis and physico-chemical characterization of zinc(II, nickel(II and cobalt(II complexes with 2-phenyl-2-imidazoline

    Directory of Open Access Journals (Sweden)

    Podunavac-Kuzmanović Sanja O.

    2003-01-01

    Full Text Available Chlorides and nitrates of zinc(II, nickel(II and cobalt(II react with 2-phenyl-2-imidazoline to give complexes of the type [ML2X2]·nH2O (M=Zn, Ni or Co; L=2-phenyl-2-imidazoline; X=Cl or NO3; n=0, 1 or 2. The complexes were synthesized and characterized by elemental analysis of the metal molar conductivity, magnetic susceptibility measurements and IR spectra. The molar conductances of the zinc(II complexes in DMF solutions indicate that the complexes behave as non-electrolytes. The values of magnetic conductivity in the case of nickel(II complexes indicate that one of the coordinated anions (chloride or nitrate has been replaced by DMF molecule. The molar conductivity values of cobalt(II complexes indicate the partial substitution of coordinated anions with solvent molecules. The room temperature effective magnetic moments and IR data of the complexes suggest that all Zn(II, Ni(II and Co(II complexes have a tetrahedral configuration, which is realized by participation of the pyridine nitrogen of two organic ligand molecules, and two chloride or nitrate anions typical for these classes of organic ligands.

  6. Accretion and ejection properties of embedded protostars: the case of HH26, HH34 and HH46 IRS

    CERN Document Server

    Antoniucci, S; Giannini, T; Lorenzetti, D

    2007-01-01

    We present the results of a near-IR spectroscopic analysis on 3 young embedded sources (HH26IRS, HH34IRS and HH46IRS) belonging to different star-forming regions and displaying well developed jet structures. The aim is to investigate the source accretion and ejection properties and their connection. We used VLT-ISAAC spectra (R~9000, H and K bands) to derive in a self-consistent way parameters like the star luminosity, the accretion luminosity and the mass accretion rate. Mass loss rates have also been estimated from the analysis of different emission features. The spectra present several emission lines but no photospheric features in absorption, indicating a large veiling in H and K. We detected features commonly observed in jet-driving sources (HI,[FeII],H_2,CO) and also a number of emission lines due to permitted atomic transitions, like NaI and TiI. The NaI 2.2um doublet is observed along with CO(2-0) band-head emission, indicating a common origin in an inner gaseous disc heated by accretion. We find that...

  7. Synthesis, spectroscopic, electrochemical and luminescence studies of ruthenium (II) polypyridyls containing multifunctionalized 1,2,4-triazole as co-ligand

    Indian Academy of Sciences (India)

    L Mishra; A K Yadaw

    2000-08-01

    Ruthenium (II) 2,2 -bipyridyl and 1,10-phenanthroline complexes with 4-amino-3-hydrazino-5-mercapto-1,2,4-triazole (LH2) as co-ligand were synthesised and characterized by elemental analysis, IR, UV/Vis, 1H NMR spectra and FAB-mass data. The electrochemical and luminescent properties of the complexes were also studied.

  8. High velocity features in the spectra of the Type Ia SN 1999ee: a property of the explosion or evidence of circumstellar interaction?

    CERN Document Server

    Mazzali, P A; Stehle, M; Branch, D; Deng, J; Maeda, K; Nomoto, K; Hamuy, M

    2004-01-01

    The near-maximum spectra of the Type Ia SN 1999ee are reviewed. Two narrow absorption features corresponding to the strongest component of the CaII IR triplet appear in the spectra from 7 days before to 2 days after B-band maximum, at a high velocity (~22,000 km/s). Before these features emerge, the CaII IR triplet has an anomalously high velocity, indicating that the narrow features were still blended with the main, photospheric component. High-velocity CaII absorption has been observed in other SNe Ia, but usually detached from the photospheric component. Furthermore, the SiII 6355A line is observed at a comparably high velocity (~20,000 km/s) 9 and 7 days before B maximum, but then it suddenly shifts to much lower velocities. Synthetic spectra are used to reproduce the data under various scenarios. An abundance enhancement requires an outer region dominated by Si and Ca, the origin of which is not easy to explain in terms of nuclear burning. A density enhancement leads to a good reproduction of the spectra...

  9. Spitzer/IRS Mapping of Local Luminous Infrared Galaxies

    CERN Document Server

    Pereira-Santaella, Miguel; Rieke, George H; Colina, Luis

    2008-01-01

    We present results of our program Spitzer/IRS Mapping of local Luminous Infrared Galaxies (LIRGs). The maps cover the central 20"x20" or 30"x 30" regions of the galaxies, and use all four IRS modules to cover the full 5-38 microns spectral range. We have built spectral maps of the main mid-IR emission lines, continuum and PAH features, and extracted 1D spectra for regions of interest in each galaxy. The final goal is to fully characterize the mid-IR properties of local LIRGs as a first step to understanding their more distant counterparts.

  10. IOT Overview: IR Instruments

    Science.gov (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.

  11. Matrix isolation studies with Fourier transform IR

    Energy Technology Data Exchange (ETDEWEB)

    Green, David W.; Reedy, Gerald T.

    1977-01-01

    The combination of Fourier transform infrared (FT-IR) spectroscopy with the matrix-isolation techniques has advantages compared with the use of more conventional grating spectroscopy. Furthermore, the recent commercial availability of Fourier transform spectrometers has made FT-IR a practical alternative. Some advantages of the FT-IR spectrometer over the grating spectrometer are the result of the computerized data system that is a necessary part of the FT-IR spectrometer; other advantages are a consequence of the difference in optical arrangements and these represent the inherent advantages of the FT-IR method. In most applications with the matrix-isolation technique, the use of FT-IR spectroscopy results in either an improved signal-to-noise ratio or a shorter time for data collection compared with grating infrared spectroscopy. Fourier transform infrared spectroscopy has been used in the laboratory to study several molecular species in low-temperature matrices. Some species have been produced by high-temperature vaporization from Knudsen cells and others by sputtering. By sputtering, Ar and Kr matrices have been prepared which contain U atoms, UO, UO/sub 2/, UO/sub 3/, PuO, PuO/sub 2/, UN, or UN/sub 2/, depending upon the composition of the gas used to sputter as well as the identity of the metallic cathode. Infrared spectra of matrices containing these compounds are presented and discussed. (JRD)

  12. IR aperture measurement at β*=40 cm

    CERN Document Server

    Bruce, Roderik; Hermes, Pascal Dominik; Kwee-Hinzmann, Regina; Mereghetti, Alessio; Mirarchi, Daniele; Redaelli, Stefano; Salvachua Ferrando, Belen Maria; Skowronski, Piotr Krzysztof; Valentino, Gianluca; Valloni, Alessandra; CERN. Geneva. ATS Department

    2015-01-01

    This note summarizes MD 307, performed on August 27 2015, during which we measured with beam the global apertures at 6.5 TeV with IR1 and IR5 squeezed to β* =40 cm and a half crossing angle of 205 rad. The measurement technique involved opening collimators in steps, while inducing beam losses at each step, until the main loss location moved from the collimators to the global bottleneck in one of the triplets. Measurements were performed in both beams and planes, and each measurement gave the minimum triplet aperture over IR1 and IR5. The results are in very good agreement with theoretical predictions. At the end of the MD, an asynchronous beam dump test was performed with all collimators moved in to so-called 2-σ retraction settings. This MD is one in a series meant to address various open points for the reach in β* in Run II.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-07-01

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

  14. IR Hot Wave

    Energy Technology Data Exchange (ETDEWEB)

    Graham, T. B.

    2010-04-01

    The IR Hot Wave{trademark} furnace is a breakthrough heat treatment system for manufacturing metal components. Near-infrared (IR) radiant energy combines with IR convective heating for heat treating. Heat treatment is an essential process in the manufacture of most components. The controlled heating and cooling of a metal or metal alloy alters its physical, mechanical, and sometimes chemical properties without changing the object's shape. The IR Hot Wave{trademark} furnace offers the simplest, quickest, most efficient, and cost-effective heat treatment option for metals and metal alloys. Compared with other heat treatment alternatives, the IR Hot Wave{trademark} system: (1) is 3 to 15 times faster; (2) is 2 to 3 times more energy efficient; (3) is 20% to 50% more cost-effective; (4) has a {+-}1 C thermal profile compared to a {+-}10 C thermal profile for conventional gas furnaces; and (5) has a 25% to 50% smaller footprint.

  15. Potentiometric and spectrophotometric studies of Mn{sup II} and Ni{sup II} cimetidine complexes

    Energy Technology Data Exchange (ETDEWEB)

    Kanumfre, Francieli; Lima, Eliane M. de; Scheidt, Gabriele; Carneiro, Paulo I.B.; Rosso, Neiva D., E-mail: ndrosso@uepg.b [Universidade Estadual de Ponta Grossa, PR (Brazil). Dept. de Quimica

    2010-07-01

    Cimetidine is an important hydrogen histamine receptor which has the ability to chelate metal ions in blood plasma and in different tissues. This study aimed to determine the stability constants for the cimetidine ligand with Mn{sup II} and Ni{sup II} metallic ions, synthesizing complexes and characterizing them by infrared spectroscopy, IR, and hydrogen nuclear magnetic resonance, {sup 1}H NMR. Cimetidine protonation constant regarding to the imidazole group was log K 7.05 and the stability constants for Mn{sup II} and Ni{sup II} complexes, ML{sub 2} species were log K 3.75 and 2.97, respectively, in 0.100 mol L{sup -1} KCl. The interpretation of IR and {sup H}1 NMR spectra for complexes Mn{sup II}-cim{sub 2} and Ni{sup II}-cim{sub 2} indicated that their formation occurs through the sulfur atoms in the thiol group, nitrogen atoms of imidazole ring, and nitrogen atoms of secondary amine. The nitrile group seems to be involved in the complexation of the Ni{sup II}-cim{sub 2} complex. (author)

  16. Synthesis, characterization and superoxide dismutase activity of bi-copper(II)-bisacetato-−phthalicacid[bis(benzyloxy)ethyl]ester

    Indian Academy of Sciences (India)

    Babita Sarma; Pradip K Bhattacharyya; Diganta Kumar Das

    2015-03-01

    A new binuclear copper(II) complex, bridged by the ligand phthalicacid[bis(benzyloxy)ethyl]ester, where each copper(II) is coordinated to one carboxylate (from ligand) and one acetate in square planar mode is reported. The ligand synthesized by the reaction of phthalic anhydride and ethylene glycol, has been characterized by FT-IR, 1HNMR and LCMS. The binuclear Copper(II) complex has been characterized by UV/visible spectra, FTIR spectra, EPR spectra, ESI-MS spectra, magnetic moment measurement and thermogravimetric analysis. DFT calculation has shown a Z type structure for the complex. Excellent superoxide dismutase activity with IC50 value 8.6 × 10−6 M for the complex has been observed.

  17. 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

    2016-09-01

    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.

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

    Science.gov (United States)

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

    2009-03-01

    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.

  19. Electronic spectra and photophysics of platinum(II) complexes with alpha-diimine ligands - Solid-state effects. I - Monomers and ligand pi dimers

    Science.gov (United States)

    Miskowski, Vincent M.; Houlding, Virginia H.

    1989-01-01

    Two types of emission behavior for Pt(II) complexes containing alpha-diimine ligands have been observed in dilute solution. If the complex also has weak field ligands such as chloride, ligand field (d-d) excited states become the lowest energy excited states. If only strong field ligands are present, a diimine 3(pi-pi/asterisk/) state becomes the lowest. In none of the cases studied did metal-to-ligand charge transfer excited state lie lowest.

  20. Double-Resonance Facilitated Decomposion of Emission Spectra

    Science.gov (United States)

    Kato, Ryota; Ishikawa, Haruki

    2016-06-01

    Emission spectra provide us with rich information about the excited-state processes such as proton-transfer, charge-transfer and so on. In the cases that more than one excited states are involved, emission spectra from different excited states sometimes overlap and a decomposition of the overlapped spectra is desired. One of the methods to perform a decomposition is a time-resolved fluorescence technique. It uses a difference in time evolutions of components involved. However, in the gas-phase, a concentration of the sample is frequently too small to carry out this method. On the other hand, double-resonance technique is a very powerful tool to discriminate or identify a common species in the spectra in the gas-phase. Thus, in the present study, we applied the double-resonance technique to resolve the overlapped emission spectra. When transient IR absorption spectra of the excited state are available, we can label the population of the certain species by the IR excitation with a proper selection of the IR wavenumbers. Thus, we can obtain the emission spectra of labeled species by subtracting the emission spectra with IR labeling from that without IR. In the present study, we chose the charge-transfer emission spectra of cyanophenyldisilane (CPDS) as a test system. One of us reported that two charge-transfer (CT) states are involved in the intramolecular charge-transfer (ICT) process of CPDS-water cluster and recorded the transient IR spectra. As expected, we have succeeded in resolving the CT emission spectra of CPDS-water cluster by the double resonance facilitated decomposion technique. In the present paper, we will report the details of the experimental scheme and the results of the decomposition of the emission spectra. H. Ishikawa, et al., Chem. Phys. Phys. Chem., 9, 117 (2007).

  1. The structure, magnetism and EPR spectra of a (μ-thiophenolato)(μ-pyrazolato-N,N') double bridged dicopper(II) complex.

    Science.gov (United States)

    Khadir, Narjes; Boghaei, Davar M; Assoud, Abdeljalil; Nascimento, Otaciro R; Nicotina, Amanda; Ghivelder, Luis; Calvo, Rafael

    2015-02-07

    A new binuclear copper(ii) complex, namely [Cu2L(pz)(DMSO)], where L = 2,6-bis[(2-phenoxy)iminomethyl]-4-methylthiophenolate(3-) and pz = pyrazolate ligand, has been synthesized by a one-pot synthesis involving copper(ii) acetate monohydrate, the S-protected ligand precursor 2-(N,N-dimethylthiocarbamato)-5-methylisophthalaldehyde di-2'-hydroxy anil, (), and pyrazole, in which a metal-promoted S-deprotection reaction occurs during the formation of the complex. This was characterized by routine physicochemical studies, single crystal X-ray diffraction and electron paramagnetic resonance (EPR) techniques. The structure analysis reveals that there are copper centres in two different environments, a slightly distorted square planar and a distorted square-pyramidal, arranged in binuclear units. The EPR study of these binuclear units performed at 9.4 GHz in the temperature range between 4 and 293 K shows an antiferromagnetic interaction between Cu(II) ions, and allows evaluating g factors gx = 2.068(1), gy = 2.091(1) and gz = 2.165(1), with = 2.108(1), an exchange coupling parameter J0 = -26(1) cm(-1) (defined as ), and a zero field splitting of the ground triplet state described by D = 86(2) × 10(-4) cm(-1) and E = -48(3) × 10(-4) cm(-1). These results are discussed and compared with the existing literature.

  2. Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3, 15NH3, and 14ND3.

    Science.gov (United States)

    Huang, Xinchuan; Schwenke, David W; Lee, Timothy J

    2011-01-28

    Several aspects of ammonia rovibrational spectra have been investigated using the new HSL-2 potential energy surface that includes an approximate correction for nonadiabatic effects. The unprecedented accuracy of rovibrational energy levels and transition energies computed using HSL-2 was demonstrated in Part I of this study. For (14)NH(3), new assignments for a few ν(3) + ν(4) band transitions and energy levels are suggested, and discrepancies between computed and HITRAN energy levels in the 2ν(4) band are analyzed (2ν(4) is the most difficult band below 5000 cm(-1)). New assignments are suggested for existing or missing 2ν(4) levels. Several new vibrational bands are identified from existing, unassigned HITRAN data, including 2ν(2) + ν(4), (ν(3) + ν(4)) -A(')∕A("), ν(1) + 2ν(2), and 2ν(2) + 2ν(4). The strong mixing between the 2ν(4) and 2ν(2) + ν(4) bands is carefully examined and found to be the source of the difficulties in the experimental modeling of 2ν(4). Discussion is presented for preliminary J = 10 results, where the overall root-mean-square error is estimated to be less than 0.039 cm(-1). The analysis of the 4ν(2) band demonstrates both the reliability and the accuracy of predictions from HSL-2. The full list of computed J = 0 band origins (with assignments) and the inversion splittings up to 7000-8000 cm(-1) above the zero-point energy are presented. J = 0-2 levels are reported for those bands below 5100 cm(-1) that are missing from the HITRAN database. For (15)NH(3), excellent agreement is found for the available ν(2) and ν(3) + ν(4)(E) transition energies, but significant deficiencies are shown for HITRAN levels and several corrections are suggested. The (15)N isotopic effects are presented for the J = 0-6 levels of 13 HITRAN bands. For (14)ND(3), we reproduce the pure rotational inversion spectra line frequencies with an accuracy similar to that for (14)NH(3). However, it is not possible to reproduce simultaneously all four

  3. Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3,15NH3, and 14ND3

    Science.gov (United States)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2011-01-01

    Several aspects of ammonia rovibrational spectra have been investigated using the new HSL-2 potential energy surface that includes an approximate correction for nonadiabatic effects. The unprecedented accuracy of rovibrational energy levels and transition energies computed using HSL-2 was demonstrated in Part I of this study. For 14NH3, new assignments for a few ν3 + ν4 band transitions and energy levels are suggested, and discrepancies between computed and HITRAN energy levels in the 2ν4 band are analyzed (2ν4 is the most difficult band below 5000 cm-1). New assignments are suggested for existing or missing 2ν4 levels. Several new vibrational bands are identified from existing, unassigned HITRAN data, including 2ν2 + ν4, (ν3 + ν4) -A'/A'', ν1 + 2ν2, and 2ν2 + 2ν4. The strong mixing between the 2ν4 and 2ν2 + ν4 bands is carefully examined and found to be the source of the difficulties in the experimental modeling of 2ν4. Discussion is presented for preliminary J = 10 results, where the overall root-mean-square error is estimated to be less than 0.039 cm-1. The analysis of the 4ν2 band demonstrates both the reliability and the accuracy of predictions from HSL-2. The full list of computed J = 0 band origins (with assignments) and the inversion splittings up to 7000-8000 cm-1 above the zero-point energy are presented. J = 0-2 levels are reported for those bands below 5100 cm-1 that are missing from the HITRAN database. For 15NH3, excellent agreement is found for the available ν2 and ν3 + ν4(E) transition energies, but significant deficiencies are shown for HITRAN levels and several corrections are suggested. The 15N isotopic effects are presented for the J = 0-6 levels of 13 HITRAN bands. For 14ND3, we reproduce the pure rotational inversion spectra line frequencies with an accuracy similar to that for 14NH3. However, it is not possible to reproduce simultaneously all four pairs of inversion-split vibrational fundamentals to better than 0.05 cm-1

  4. Normal incidence X-ray telescope power spectra of X-ray emission from solar active regions. I - Observations. II - Theory

    Science.gov (United States)

    Gomez, Daniel O.; Martens, Petrus C. H.; Golub, Leon

    1993-01-01

    Fourier analysis is applied to very high resolution image of coronal active regions obtained by the Normal Incidence X-Ray Telescope is used to find a broad isotropic power-law spectrum of the spatial distribution of soft X-ray intensities. Magnetic structures of all sizes are present down to the resolution limit of the instrument. Power spectra for the X-ray intensities of a sample of topologically different active regions are found which fall off with increasing wavenumber as 1/k-cubed. A model is presented that relates the basic features of coronal magnetic fluctuations to the subphotospheric hydrodynamic turbulence that generates them. The model is used to find a theoretical power spectrum for the X-ray intensity which falls off with increasing wavenumber as 1/k-cubed. The implications of a turbulent regime in active regions are discussed.

  5. Changes in the relative abundance of mRNA transcripts for insulin-like growth factor (IGF-I and IGF-II) ligands and their receptors (IGF-IR/IGF-IIR) in preimplantation bovine embryos derived from different in vitro systems.

    Science.gov (United States)

    Yaseen, M A; Wrenzycki, C; Herrmann, D; Carnwath, J W; Niemann, H

    2001-10-01

    The aim of this study was to determine the relative abundance of mRNAs for the insulin-like growth factor I (IGF-I) and IGF-II ligands, and for the IGF receptors (IGF-IR and IGF-IIR) in in vitro preimplantation bovine embryos from the oocyte to the hatched blastocyst stage using two different culture systems: TCM-199 supplemented with oestrous cow serum, or synthetic oviduct fluid supplemented with polyvinyl alcohol. Development to the two- to four-cell stage and blastocyst stage was significantly higher (P IIR were expressed throughout preimplantation development up to the hatched blastocyst stage in a varying pattern. The expression patterns of IGF-IR, IGF-II and IGF-IIR in embryos generated in the two culture systems were not significantly different, except at the expanded blastocyst stage, at which significantly higher amounts of IGF-IIR were observed in the TCM system than in the synthetic oviduct fluid system. These results indicate that transcripts of IGF-IR and IGF-IIR follow the standard pattern in which maternal stores of mRNA in the oocyte are slowly depleted up to the 16-cell stage and then re-established at the onset of embryonic expression of these genes. The lack of detectable IGF-I transcripts in the bovine embryo indicates a predominantly paracrine mode of action. The bovine embryo is capable of producing IGF-II, IGF-IIR and IGF-IR in large amounts, particularly after hatching, which may be important for the formation of the filamentous conceptus. Results indicate an autocrine mechanism for IGF-II and modulation of IGF family expression by culture conditions.

  6. Synthesis, structural visualization, spectroscopic, and thermal studies of charge transfer Cu(II, Ni(II and Zn(II bromides-carbamide complexes at elevated temperature

    Directory of Open Access Journals (Sweden)

    Khlood Abou-Melha

    2015-09-01

    Full Text Available In the present study, the composition and structure of Cu(II, Ni(II and Zn(II compounds resulted from the chemical reactions of copper(II, nickel(II and zinc(II bromide salts with carbamide in aqueous media at 95 oC have been investigated, using IR, electron spin resonance ESR and x-ray powder diffraction spectroscopy as well as thermal analysis TG/DTG/DSC. The Cu2(OH3Br, [Ni2(NCO2(H2O2(Br2], and ZnCO3.xH2O compounds were achieved by a novel synthetic route through with a low cost precursor like carbamide. The infrared spectra of the results indicate absence of the individual bands of carbamide, but exhibited of the distinguished bands of hydroxyl, isocyanate, NCO, and ionic carbonate, CO32– for Cu(II, Ni(II and Zn(II compounds, respectively. Visualized investigations were performed to confirm crystal structure, validity and stability of the product compounds. A general reaction mechanisms describing the preparation of Cu(II, Ni(II, and Zn(II compounds were discussed.

  7. Transitions between the $4f$-core-excited states in Ir$^{16+}$, Ir$^{17+}$, and Ir$^{18+}$ ions for clock applications

    CERN Document Server

    Safronova, U I; Safronova, M S

    2015-01-01

    Iridium ions near $4f$-$5s$ level crossings are the leading candidates for a new type of atomic clocks with a high projected accuracy and a very high sensitivity to the temporal variation of the fine structure constant $\\alpha$. To identify spectra of these ions in experiment accurate calculations of the spectra and electromagnetic transition probabilities should be performed. Properties of the $4f$-core-excited states in Ir$^{16+}$, Ir$^{17+}$, and Ir$^{18+}$ ions are evaluated using relativistic many-body perturbation theory and Hartree-Fock-Relativistic method (COWAN code). We evaluate excitation energies, wavelengths, oscillator strengths, and transition rates. Our large-scale calculations includes the following set of configurations: $4f^{14-k}5s^{m}5p^{n}$ with $(k+m+n)$ equal to 3, 2, and 1 for the Ir$^{16+}$, Ir$^{17+}$, and Ir$^{18+}$ ions, respectively. The $5s-5p$ transitions are illustrated by the synthetic spectra in the 180 - 200 \\AA range. Large contributions of magnetic-dipole transitions to l...

  8. 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.

    Science.gov (United States)

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

    2017-05-03

    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 S1 state, with the aid of relative stabilization energies of each conformer in the S0 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 S1 in the conformer in which an oxygen atom of the meta-OH group is close to the ammonium group.

  9. Thermo-Reflectance Spectra of Eros: Unambiguous Detection of Olivine

    Science.gov (United States)

    Lucey, P. G.; Hinrichs, J. L.; Urquhart-Kelly, M.; Wellnitz, D.; Bell, J. F., III; Clark, B. E.

    2001-01-01

    Olivine is readily detected on 433 Eros using the new thermo-reflectance spectral technique applied to near-IR spectra obtained at Eros by the NEAR spacecraft. Additional information is contained in the original extended abstract.

  10. No Evolution in the IR-Radio Relation for IR-Luminous Galaxies at z<2 in the COSMOS Field

    CERN Document Server

    Sargent, Mark T; Murphy, E; Carilli, C L; Helou, G; Aussel, H; Le Floc'h, E; Frayer, D T; Ilbert, O; Oesch, P; Salvato, M; Smolcic, V; Kartaltepe, J; Sanders, D B

    2010-01-01

    Previous observational studies of the infrared (IR)-radio relation out to high redshift employed any detectable star forming systems at a given redshift within the restricted area of cosmological survey fields. Consequently, the evolution inferred relies on a comparison between the average IR/radio properties of (i) very IR-luminous high-z sources and (ii) more heterogeneous low(er)-z samples that often lack the strongest IR emitters. In this report we consider populations of objects with comparable luminosities over the last 10 Gyr by taking advantage of deep IR (esp. Spitzer 24 micron) and VLA 1.4 GHz observations of the COSMOS field. Consistent with recent model predictions, both Ultra Luminous Infrared Galaxies (ULIRGs) and galaxies on the bright end of the evolving IR luminosity function do not display any change in their average IR/radio ratios out to z~2 when corrected for bias. Uncorrected data suggested ~0.3 dex of positive evolution.

  11. CRIRES-POP: a library of high resolution spectra in the near-infrared. II. Data reduction and the spectrum of the K giant 10 Leonis

    Science.gov (United States)

    Nicholls, C. P.; Lebzelter, T.; Smette, A.; Wolff, B.; Hartman, H.; Käufl, H.-U.; Przybilla, N.; Ramsay, S.; Uttenthaler, S.; Wahlgren, G. M.; Bagnulo, S.; Hussain, G. A. J.; Nieva, M.-F.; Seemann, U.; Seifahrt, A.

    2017-02-01

    Context. High resolution stellar spectral atlases are valuable resources to astronomy. They are rare in the 1-5 μm region for historical reasons, but once available, high resolution atlases in this part of the spectrum will aid the study of a wide range of astrophysical phenomena. Aims: The aim of the CRIRES-POP project is to produce a high resolution near-infrared spectral library of stars across the H-R diagram. The aim of this paper is to present the fully reduced spectrum of the K giant 10 Leo that will form the basis of the first atlas within the CRIRES-POP library, to provide a full description of the data reduction processes involved, and to provide an update on the CRIRES-POP project. Methods: All CRIRES-POP targets were observed with almost 200 different observational settings of CRIRES on the ESO Very Large Telescope, resulting in a basically complete coverage of its spectral range as accessible from the ground. We reduced the spectra of 10 Leo with the CRIRES pipeline, corrected the wavelength solution and removed telluric absorption with Molecfit, then resampled the spectra to a common wavelength scale, shifted them to rest wavelengths, flux normalised, and median combined them into one final data product. Results: We present the fully reduced, high resolution, near-infrared spectrum of 10 Leo. This is also the first complete spectrum from the CRIRES instrument. The spectrum is available online. Conclusions: The first CRIRES-POP spectrum has exceeded our quality expectations and will form the centre of a state-of-the-art stellar atlas. This first CRIRES-POP atlas will soon be available, and further atlases will follow. All CRIRES-POP data products will be freely and publicly available online. The spectrum is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/598/A79

  12. Generating the Infrared Spectra of Large Interstellar Molecules with Density Functional Theory

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Arnold, James (Technical Monitor)

    1999-01-01

    It is now possible to compute IR (infrared) spectra of large molecules with an accuracy of 30 per cm, or better, using density function theory. This is true for cations, anions, and neutrals. Thus it possible to generate synthetic IR spectra that can help interpret experimental spectra and fill in for missing experimental data. These synthetic spectra can be used as input into interstellar models. In addition to IR spectra, it is possible to compute energetic properties to help understand which molecules can be formed in the interstellar environment.

  13. Generating the Infrared Spectra of Large Interstellar Molecules with Density Functional Theory

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Arnold, James (Technical Monitor)

    1999-01-01

    It is now possible to compute IR (infrared) spectra of large molecules with an accuracy of 30 per cm, or better, using density function theory. This is true for cations, anions, and neutrals. Thus it possible to generate synthetic IR spectra that can help interpret experimental spectra and fill in for missing experimental data. These synthetic spectra can be used as input into interstellar models. In addition to IR spectra, it is possible to compute energetic properties to help understand which molecules can be formed in the interstellar environment.

  14. Bovine carbonyl lactoperoxidase structure at 2.0Å resolution and infrared spectra as a function of pH.

    Science.gov (United States)

    Singh, Amit K; Smith, Michael L; Yamini, Shavait; Ohlsson, Per-Ingvar; Sinha, Mau; Kaur, Punit; Sharma, Sujata; Paul, Jan A K; Singh, Tej P; Paul, K-G

    2012-10-01

    Lactoperoxidase (LPO) is a hemeprotein catalyzing the oxidation of thiocyanate and I(-) into antimicrobials and small aromatic organics after being itself oxidized by H(2)O(2). LPO is excreted by the lungs, mammary glands, found in saliva and tears and protects mammals against bacterial, fungal and viral invasion. The Fe(II) form binds CO which inactivates LPO like many other hemeproteins. We present the 3-dimensional structure of CO-LPO at 2.0Å resolution and infrared (IR) spectra of the iron-bound CO stretch from pH 3 to 8.8 at 1 cm(-1) resolution. The observed Fe-C-O bond angle of 132° is more acute than the electronically related Fe(III), CN-LPO with a Fe-C-N angle of 161°. The orientations of the two ligands are different with the oxygen of CO pointing towards the imidazole of distal His109 while the nitrogen of CN points away, the Fe(II) moves towards His109 while the Fe(III) moves away; both movements are consistent with a hydrogen bond between the distal His109 and CO, but not to the nitrogen of CN-LPO. The IR spectra of CO-LPO exhibit two major CO absorbances with pH dependent relative intensities. Both crystallographic and IR data suggest proton donation to the CO oxygen by His109 with a pK ≈ 4; close to the pH of greatest enzyme turnover. The IR absorbance maxima are consistent with a first order correlation between frequency and Fe(III)/Fe(II) reduction potential at pH 7; both band widths at half-height correlate with electron density donation from Fe(II) to CO as gauged by the reduction potential.

  15. Coordination Modes of a Schiff Base Derived from Substituted 2-Aminothiazole with Chromium(III, Manganese(II, Iron(II, Cobalt(II, Nickel(II and Copper(II Metal Ions: Synthesis, Spectroscopic and Antimicrobial Studies

    Directory of Open Access Journals (Sweden)

    Ambit Thakar

    2011-01-01

    Full Text Available Transition metal complexes of Cr(III, Mn(II, Fe(II, Co(II, Ni(II and Cu(II metal ions with general stoichiometry [ML2.2H2O] and [ML3], where M= Mn(II, Cr(III, Fe(II, Co(II, Ni(II and Cu(II, L= Schiff base derived from the condensation of 2-amino-4(4’-phenyl/methylphenyl-5-methyl-thiazole with 4-acetyl-1(3-chloro phenyl-3-methyl-2-pyrazoline-5-ones, have been synthesized and structurally characterized by elemental analysis, molar conductance measurements, magnetic susceptibility measurements and spectral techniques like IR, UV, 1H NMR, 13C NMR and Mass Spectra. All the complexes were found to be octahedral geometry. The ligand and its complexes have been screened for their antifungal and antibacterial activities against three fungi, i.e. Alternaria brassicae, Aspergillus niger and Fesarium oxysporum and two bacteria, i.e. Xanthomonas compestris and Pseudomonas aeruginosa.

  16. CRIRES-POP: a library of high resolution spectra from 1 to 5 microns II. Data reduction and the spectrum of the K giant 10 Leo

    CERN Document Server

    Nicholls, C P; Smette, A; Wolff, B; Hartman, H; Käufl, H -U; Przybilla, N; Ramsay, S; Uttenthaler, S; Wahlgren, G M; Bagnulo, S; Hussain, G A J; Nieva, M -F; Seeman, U; Seifahrt, A

    2016-01-01

    Context. High resolution stellar spectral atlases are valuable resources to astronomy. They are rare in the $1 - 5\\,\\mu$m region for historical reasons, but once available, high resolution atlases in this part of the spectrum will aid the study of a wide range of astrophysical phenomena. Aims. The aim of the CRIRES-POP project is to produce a high resolution near-infrared spectral library of stars across the H-R diagram. The aim of this paper is to present the fully reduced spectrum of the K giant 10 Leo that will form the basis of the first atlas within the CRIRES-POP library, to provide a full description of the data reduction processes involved, and to provide an update on the CRIRES-POP project. Methods. All CRIRES-POP targets were observed with almost 200 different observational settings of CRIRES on the ESO Very Large Telescope, resulting in a basically complete coverage of its spectral range as accessible from the ground. We reduced the spectra of 10 Leo with the CRIRES pipeline, corrected the waveleng...

  17. Vibration-rotation pattern in acetylene. II. Introduction of Coriolis coupling in the global model and analysis of emission spectra of hot acetylene around 3 microm.

    Science.gov (United States)

    Amyay, Badr; Robert, Séverine; Herman, Michel; Fayt, André; Raghavendra, Balakrishna; Moudens, Audrey; Thiévin, Jonathan; Rowe, Bertrand; Georges, Robert

    2009-09-21

    A high temperature source has been developed and coupled to a high resolution Fourier transform spectrometer to record emission spectra of acetylene around 3 mum up to 1455 K under Doppler limited resolution (0.015 cm(-1)). The nu(3)-ground state (GS) and nu(2)+nu(4)+nu(5) (Sigma(u) (+) and Delta(u))-GS bands and 76 related hot bands, counting e and f parities separately, are assigned using semiautomatic methods based on a global model to reproduce all related vibration-rotation states. Significantly higher J-values than previously reported are observed for 40 known substates while 37 new e or f vibrational substates, up to about 6000 cm(-1), are identified and characterized by vibration-rotation parameters. The 3 811 new or improved data resulting from the analysis are merged into the database presented by Robert et al. [Mol. Phys. 106, 2581 (2008)], now including 15 562 lines accessing vibrational states up to 8600 cm(-1). A global model, updated as compared to the one in the previous paper, allows all lines in the database to be simultaneously fitted, successfully. The updates are discussed taking into account, in particular, the systematic inclusion of Coriolis interaction.

  18. Metal complexes derived from hydrazoneoxime ligands: V. Spectral and structural studies on diacetylmonoxime n-alkanoylhydrazones and their nickel(II) and copper(II) complexes

    Science.gov (United States)

    Salem, Nahed M. H.; El Sayed, Laila; Haase, Wolfgang; Iskander, Magdi F.

    2015-01-01

    A series of diacetylmonoxime n-alkanoylhydrazones (H2Ln, n = 4, 5, 6, 12 and 16) were prepared by the condensation of diacetylmonoxime with the corresponding n-alkanoylhydrazine in ethanol. The X-ray crystal structure of diacetylmonoxime octadecanoyl hydrazone has been solved and its molecular and supramolecular structures have been discussed. Both neutral dinuclear Cu(II) and Ni(II) complexes, [{M(Ln)}2] (M = Cu, Ni and n = 4, 5, 6, 12 and 16) as well as cationic dinuclear Cu(II) complexes, [Cu2(Ln)(HLn)]NO3 (n = 12 and 16) have been also prepared and characterized by elemental analyses, FD- and ESI-mass spectra as well as IR, UV-Vis, 1H NMR, 13C NMR spectra. Variable temperature magnetic susceptibility measurements for dinuclear Cu(II) complexes have been also discussed.

  19. Principal component analysis of phenolic acid spectra

    Science.gov (United States)

    Phenolic acids are common plant metabolites that exhibit bioactive properties and have applications in functional food and animal feed formulations. The ultraviolet (UV) and infrared (IR) spectra of four closely related phenolic acid structures were evaluated by principal component analysis (PCA) to...

  20. Pileup correction of microdosimetric spectra

    CERN Document Server

    Langen, K M; Lennox, A J; Kroc, T K; De Luca, P M

    2002-01-01

    Microdosimetric spectra were measured at the Fermilab neutron therapy facility using low pressure proportional counters operated in pulse mode. The neutron beam has a very low duty cycle (<0.1%) and consequently a high instantaneous dose rate which causes distortions of the microdosimetric spectra due to pulse pileup. The determination of undistorted spectra at this facility necessitated (i) the modified operation of the proton accelerator to reduce the instantaneous dose rate and (ii) the establishment of a computational procedure to correct the measured spectra for remaining pileup distortions. In support of the latter effort, two different pileup simulation algorithms using analytical and Monte-Carlo-based approaches were developed. While the analytical algorithm allows a detailed analysis of pileup processes it only treats two-pulse and three-pulse pileup and its validity is hence restricted. A Monte-Carlo-based pileup algorithm was developed that inherently treats all degrees of pileup. This algorithm...

  1. Vientos galácticos extremos y ``starburst" en IR mergers e IR QSOs

    Science.gov (United States)

    Lípari, S.; Sanders, D.; Terlevich, R.; Veilleux, S.; Díaz, R.; Taniguchi, Y.; Zheng, W.; Kim, D.; Tsvetanov, Z.; Carranza, G.; Dottori, H.

    We report -as a part of a long-term study of mergers and IR QSOs- detailed spectroscopic evidences for outflow (OF) and Wolf Rayet (WR) features in: (i) low velocity OF ongoing mergers NGC 4038/39 and IRAS 23128-5919; and (ii) extreme velocity OF (EVOF) QSOs IRAS 01003-2238 and IRAS 13218+0552. We also study the presence of OF and EVOF in a complete sample of ultra-luminous IR galaxies and QSOs (``The IRAS 1 Jy MKO-KPNO Survey", of 118 objects). We found EVOF in IRAS 11119+3257, 14394+5332, 15130+1958 and 15462-0450 (and probable OF in IRAS 05024-1941, 13305-1739, 13451+1232, and 23389+0300). The OF components detected in these objects were mainly associated to starburst processes: i.e., to galactic-winds generated in multiple type II SN explosions and massive stars. The EVOF were detected in objects with strong starburst plus obscured IR QSOs; which suggest that interaction of both processes could generate EVOF. In addition, we analyze the presence of Wolf Rayet features in the large sample of Bright PG-QSOs (Boroson and Green 1992), and nearby mergers and galactic-wind galaxies. We found clear WR features in the Fe II PG-QSOs (type I): PG 1244+026, 1444+407, 1448+273, 1535+547; and in the IR merger Arp 220. We describe the properties of the [O III]λ5007-4959 emission, in strong and extreme Fe II+IR+BAL emitters (QSOs of types I and II). HST archive images of IR+BAL QSOs show in practically all of these objects "arc or shell" features probably associated to galactic-winds (i.e., to multiple type II SN explosions) and/or merger processes. Finally, we discuss the presence of extreme starburst and galactic wind as a possible evolutive link between IR merger and IR QSOs; where the relation between mergers and extreme starburst (with powerful galactic-winds and ``multiple" type II SN explosions) plays an important role, in the evolution of galaxies (a complete version of this work was published in Astro-ph 0007316).

  2. Infrared Spectra Analysis of Thermally Altered Iron Phyllosilicates and the Implications for Mars

    Science.gov (United States)

    Bryan, William

    2013-12-01

    This study looks at two iron-rich phyllosilicates, which may be present on Mars. The minerals, greenalite and hisingerite, are rich in iron-II and iron-III, respectively. Small samples (~0.40 grams) of each mineral were crushed and heated in a Lindberg Tube Oven for approximately twenty-four hours at temperatures selected to mimic lava flows and impact events. Following heating, each sample was placed in a Fourier Transform Infrared (FT-IR) spectrometer to collect the near- and mid-infrared spectra. The spectra allowed for these terrestrial analogs to be analyzed with regards to how their structure breaks down with increasing temperature. The samples' colors were also recorded and show varying degrees of oxidation following heating, which is expected in the oxygen-rich ambient atmosphere they were heated under. It is apparent from the spectra that for greenalite, heating at 765°C and higher breaks the mineral down into hematite and a high-temperature silica, such as cristobalite. Hisingerite exhibits the same behavior, but its basic spectra structure is retained in the 710°C sample. The near-infrared spectra were compared with spectra from different locations on Mars, collected by both Mars Express and the Mars Reconnaissance Orbiter. The spectra were also compared with each other to allow for analysis of how the iron-III polymorph of a mineral reacts differently from its iron-II counterpart. The multiple facets of the study aim to help understand the current state, history, and evolution of Mars, specifically if clay formation occurred deep in Mars' past or as the result of impact-induced hydrothermal activity more recently in its history.

  3. Synthesis and characterization of transition metal(II) complexes with tridentate schiff base in DMF solution

    Energy Technology Data Exchange (ETDEWEB)

    Oh, Jeong Geun [Seonam Univ., Namwon (Korea, Republic of); Choi, Yong Kook [Cheonnam National Univ., Kwangju (Korea, Republic of)

    1999-10-01

    Shiff Base ligand such as (NOIPH) have been synthesized from 2-hydroxy-1naph-thaldehyde and arometic amine, Co(II), Ni(II), and Cu(II) complexes from the reaction metal salts with Tridentate Schiff Base (NOIPH) were synthesized. The ligand and metal(II) complexes were characterized by the elementary analysis, IR, UV-Vis, NMR spectra, and thermogravimetric analysis. Metal(II) complexes in solid state have been shown that the mole ratio of Schiff base (NOIPH) as N{sub 2}O type to Metal(II) is 2:1 and the metal(II) complexes of N{sub 2}O ligand type were four-coordinated configurations.

  4. Laser Induced Fluorescence Spectroscopy of IrN

    Institute of Scientific and Technical Information of China (English)

    H. F. Pang; A. S. C. Cheung

    2009-01-01

    High resolution laser induced fluorescence spectra of IrN in the spectral region between 394and 520 nm were recorded using laser vaporization/reaction free jet expansion and laser induced fluorescence spectroscopy. Seven new vibronic transition bands were observed and analyzed. TwoΩ=1 and five Ω=0 new states were identified. Least squares fit of rotationally resolved transition lines yielded accurate molecular constants for the upper states. Spectra of isotopic molecules were observed, which provided confirmation for the vibrational assignment. Comparison of the observed electronic states of IrB, IrC, and IrN provides a good understanding of the chemical bonding of this group of molecules.

  5. RADLite: Raytracer for infrared line spectra

    Science.gov (United States)

    Pontoppidan, Klaus; Dullemond, Kees

    2013-08-01

    RADLite is a raytracer that is optimized for producing infrared line spectra and images from axisymmetric density structures, originally developed to function on top of the dust radiative transfer code RADMC. RADLite can consistently deal with a wide range of velocity gradients, such as those typical for the inner regions of protoplanetary disks. The code is intended as a back-end for chemical and excitation codes, and can rapidly produce spectra of thousands of lines for grids of models for comparison with observations. It includes functionality for simulating telescopic images for optical/IR/midIR/farIR telescopes. It takes advantage of multi-threaded CPUs and includes an escape-probability non-LTE module.

  6. A systematic retrieval analysis of secondary eclipse spectra. II. A uniform analysis of nine planets and their C to O ratios

    Energy Technology Data Exchange (ETDEWEB)

    Line, Michael R.; Knutson, Heather; Wolf, Aaron S.; Yung, Yuk L., E-mail: mrl@gps.caltech.edu [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States)

    2014-03-10

    Secondary eclipse spectroscopy provides invaluable insights into the temperatures and compositions of exoplanetary atmospheres. We carry out a systematic temperature and abundance retrieval analysis of nine exoplanets (HD 189733b, HD 209458b, HD 149026b, GJ436b, WASP-12b, WASP-19b, WASP-43b, TrES-2b, and TrES-3b) observed in secondary eclipse using a combination of space- and ground-based facilities. Our goal with this analysis is to provide a consistent set of temperatures and compositions from which self-consistent models can be compared and to probe the underlying processes that shape these atmospheres. This paper is the second in a three part series of papers exploring the retrievability of temperatures and abundances from secondary eclipse spectra and the implications of these results for the chemistry of exoplanet atmospheres. In this investigation we present a catalogue of temperatures and abundances for H{sub 2}O, CH{sub 4}, CO, and CO{sub 2}. We find that our temperatures and abundances are generally consistent with those of previous studies, although we do not find any statistically convincing evidence for super-solar C to O ratios (e.g., solar C/O falls in the 1σ confidence intervals in eight of the nine planets in our sample). Furthermore, within our sample we find little evidence for thermal inversions over a wide range of effective temperatures (with the exception of HD 209458b), consistent with previous investigations. The lack of evidence for inversions for most planets in our sample over such a wide range of effective temperatures provides additional support for the hypothesis that TiO is unlikely to be the absorber responsible for the formation of these inversions.

  7. Radiological Environmental Protection for PEP-II Ring High Luminosity Operation

    Energy Technology Data Exchange (ETDEWEB)

    Liu, James C.; Nakao, Noriaki; /SLAC

    2006-08-16

    Stanford Linear Accelerator Center (SLAC) is located in northern California, USA. Radiological environmental protection is one of the main elements of the radiation protection program. One of SLAC's accelerator facilities is B-Factory, whose PEP-II accelerator ring has been operating since 1997 and is being upgraded to higher luminosity operation. Four radiological issues associated with high luminosity operation up to CY2008 are re-evaluated: (1) annual doses in IR halls, (2) annual skyshine doses at site boundaries, (3) potential radioactive air releases, and (4) potential groundwater activation. This paper presents the skyshine doses and air emission doses to the Maximally Exposed Individual (MEI) at SLAC site boundaries. The normal beam loss scenarios around PEP-II ring are presented first. In CY2008, the luminosity is 2 x 10{sup 34} cm{sup -2} s{sup -1}, and the stored current is 4.0-A for low-energy ring (LER ) and 2.2-A for high-energy ring (HER). The beam losses around PEP-II ring include those near injection region in IR10 and IR8 and those at collimators (e.g., HER collimators in IR12, LER collimators in IR4 and IR6). The beam losses in IR8 and IR10 (where injection into ring occurs) are further divided into septum, BAD (beam abort dump) and TD (tune-up dump), as well as apertures. The skyshine prompt dose rate distributions as a function of distance from an IR hall at four directions were calculated using the MARS15 Monte Carlo code. For skyshine dose to the MEI, the annual dose (7200 h/y occupancy) is calculated to be 2.9 mrem/y at Sand Hill Road (from e{sup -} losses in IR12 HER collimators) and 1.2 mrem/y at Horse Track Offices near IR6 (from e{sup +} losses in IR8, IR6 and IR4). These are lower than the SLAC skyshine limit of 5 mrem/y for any single facility within SLAC. Radionuclide productions in the air at the PEP-II IR10 were calculated using MARS15. Beam losses of 9-GeV electrons were assumed in three target cases: the copper TD, septum and

  8. IR Spectroscopy and Photo-Chemistry of Extraterrestrial Ices

    Science.gov (United States)

    Bernstein, Max P.; Mastrapa, Rachel; Elsila, Jamie; Sandford, Scott

    2005-01-01

    Dense molecular clouds from which planetary systems form and the outer Solar System are both cold environments dominated by ices. Infrared (IR) spectroscopy is used to probe these ices, but the IR absorptions of molecules depend on the conditions. As a result appropriate lab data is needed to correctly fit spectra of extraterrestrial ices. Such fits have shown that most of these ices are composed primarily of H2O, but also contain 1-10 percent of other simple molecules such as CO2, CO, CH4, & NH3;. We shall present near IR spectra of ice mixtures of relevance to icy outer Solar System bodies and show that they still hold surprises, such as the Cheshire cat-like CO2 (2v3) overtone near 2.134 micrometers (4685 cm-1) that is absent from spectra of pure CO2 but present in H2O-CO2 mixtures.

  9. Synthesis, Characterization and Thermal Analysis of New Cu(II) Complexes with Hydrazide Ligands

    OpenAIRE

    Saber Rajaei; Shahriare Ghammamy; Kheyrollah Mehrani; Hajar Sahebalzamani

    2010-01-01

    A number of new complexes have been synthesized by reaction of novel ligands acetic acid(4-methyl-benzylidene)hydrazide (L1) and acetic acid(naphthalen-1-ylmethylene)hydrazide (L2) with copper(II) nitrate. These new compounds were characterized by elemental analysis, TG, DTA, IR spectroscopy, UV spectral techniques. The changes observed between the FT-IR and UV-Vis spectra of the ligands and of the complexes allowed us to establish the coordination mode of the metal in complexes. The results ...

  10. Results obtained by investigating saffron ussing FT-IR spectroscopy

    Directory of Open Access Journals (Sweden)

    Luisa Andronie

    2016-11-01

    Full Text Available The biological activity and the pharmaceutical properties of plants are strongly dependent on their structure. The FT-IR spectra of saffron (commercial have been obtained. The vibrational fundamentals from the IR spectrum, were analyzed  and assigned acoording to the available literature. In the present research work the genus saffron is selected because it is famous in wold as foods and also as medicine.

  11. Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-кO-N-(2-pyridyl)-1-naphthaldiminato-кN]zinc(II).

    Science.gov (United States)

    Tanak, Hasan; Toy, Mehmet

    2013-11-01

    The molecular geometry and vibrational frequencies of bis[2-hydroxy-кO-N-(2-pyridyl)-1-naphthaldiminato-кN]zinc(II) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-311G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The energetic and atomic charge behavior of the title compound in solvent media has been examined by applying the Onsager and the polarizable continuum model. To investigate second order nonlinear optical properties of the title compound, the electric dipole (μ), linear polarizability (α) and first-order hyperpolarizability (β) were computed using the density functional B3LYP and CAM-B3LYP methods with the 6-31+G(d) basis set. According to our calculations, the title compound exhibits nonzero (β) value revealing second order NLO behavior. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), frontier molecular orbitals, and thermodynamic properties were performed at B3LYP/6-311G(d,p) level of theory. Copyright © 2013 Elsevier B.V. All rights reserved.

  12. Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-кO-N-(2-pyridyl)-1-naphthaldiminato-кN]zinc(II)

    Science.gov (United States)

    Tanak, Hasan; Toy, Mehmet

    2013-11-01

    The molecular geometry and vibrational frequencies of bis[2-hydroxy-кO-N-(2-pyridyl)-1-naphthaldiminato-кN]zinc(II) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-311G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The energetic and atomic charge behavior of the title compound in solvent media has been examined by applying the Onsager and the polarizable continuum model. To investigate second order nonlinear optical properties of the title compound, the electric dipole (μ), linear polarizability (α) and first-order hyperpolarizability (β) were computed using the density functional B3LYP and CAM-B3LYP methods with the 6-31+G(d) basis set. According to our calculations, the title compound exhibits nonzero (β) value revealing second order NLO behavior. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), frontier molecular orbitals, and thermodynamic properties were performed at B3LYP/6-311G(d,p) level of theory.

  13. 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

    2017-01-01

    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...... of the paramagnetic contributions to the total shift tensor. This was employed for the assignment of the solid-state 1,2H and 13C MAS NMR spectra of these compounds. The two major contributions to the isotropic shifts are by orbital (diamagnetic-like) and contact mechanism. The orbital shielding, contact, as well...... as dipolar terms all contribute to the anisotropic component. The calculations suggest reassignment of the 13C methyl and carbonyl resonances in the acac ligand [Inorg. Chem. 53, 2014, 399] leading to isotropic paramagnetic shifts of δ(13C) ≈ 800–1100 ppm and ≈180–300 ppm for 13C for the methyl and carbonyl...

  14. Spectral Confusion for Cosmological Surveys of Redshifted C II Emission

    Science.gov (United States)

    Kogut, A.; Dwek, E.; Moseley, S. H.

    2015-01-01

    Far-infrared cooling lines are ubiquitous features in the spectra of star-forming galaxies. Surveys of redshifted fine-structure lines provide a promising new tool to study structure formation and galactic evolution at redshifts including the epoch of reionization as well as the peak of star formation. Unlike neutral hydrogen surveys, where the 21 cm line is the only bright line, surveys of redshifted fine-structure lines suffer from confusion generated by line broadening, spectral overlap of different lines, and the crowding of sources with redshift. We use simulations to investigate the resulting spectral confusion and derive observing parameters to minimize these effects in pencilbeam surveys of redshifted far-IR line emission. We generate simulated spectra of the 17 brightest far-IR lines in galaxies, covering the 150-1300 µm wavelength region corresponding to redshifts 0 C II] line and other lines. Although the [C II] line is a principal coolant for the interstellar medium, the assumption that the brightest observed lines in a given line of sight are always [C II] lines is a poor approximation to the simulated spectra once other lines are included. Blind line identification requires detection of fainter companion lines from the same host galaxies, driving survey sensitivity requirements. The observations require moderate spectral resolution 700 < R < 4000 with angular resolution between 20? and 10', sufficiently narrow to minimize confusion yet sufficiently large to include a statistically meaningful number of sources.

  15. Possible Detection of Doubly-Ionized Carbon in the Spectra of Type Ia SN 2010kg

    CERN Document Server

    Barna, Barnabas; Silverman, Jeffrey M; Marion, G Howie; Wheeler, J Craig

    2015-01-01

    We present synthetic spectra, calculated with SYN++, that fit high S/N spectra of the Type Ia SN 2010kg at eleven epochs between -10 and +5 days with respect to B-maximum. The minimum velocities of the line-forming regions for most of the ions agree well with previous findings. The well-known high-velocity features of the Ca IR triplet and Si {\\lambda}6355 are detected. Some other ions, like Fe II and Mg II, also form features at $\\sim$2000 - 5000 km/s above the photosphere. We identify a single absorption feature at $\\sim$4400 {\\AA} as probably due to C III. This feature usually has been identified in the literature as a Si III line. However, we show that the assumption of Si III results in an inferior fit not only to this feature but also to the whole spectrum range. On the other hand, neither C I nor C II can be identified in the spectra, which may not support the real presence of carbon. If the C III at $\\sim$5000 km/s above the photosphere is verified, it may have interesting implications about the physi...

  16. [Vibrational spectra of Hetian nephrite from Xinjiang].

    Science.gov (United States)

    Zhang, Yong-wang; Liu, Yan; Liu, Tao-tao; Muhetaer, Zari; Liu, Yuan-qing

    2012-02-01

    In previous studies, EMPA, PIXE and others were employed to study the chemical compositions of nephrite separately without a systematical measurement. In the present study, XRF, XRD, IR and LR were used together to examine chemical and spectra characteristics of white, green and black nephrite from Hetian, Xinjiang. XRD results indicate that all nephrite samples consist of tremolite. Then IR spectra of nephrite samples suggest that the M-OH stretching vibration bands show that the M1 and M3 sites are not only occupied by Mg2+ and Fe2+, but also by Fe3+, which is consistent with the chemical compositions of these samples. This information might be useful to understanding the variety of nephrite. Their Raman spectra are almost the same, while some differences exist because of different content of FeO/Fe2O3.

  17. High precision radial velocities with GIANO spectra

    CERN Document Server

    Carleo, I; Gratton, R; Benatti, S; Bonavita, M; Oliva, E; Origlia, L; Desidera, S; Claudi, R; Sissa, E

    2016-01-01

    Radial velocities (RV) measured from near-infrared (NIR) spectra are a potentially excellent tool to search for extrasolar planets around cool or active stars. High resolution infrared (IR) spectrographs now available are reaching the high precision of visible instruments, with a constant improvement over time. GIANO is an infrared echelle spectrograph at the Telescopio Nazionale Galileo (TNG) and it is a powerful tool to provide high resolution spectra for accurate RV measurements of exoplanets and for chemical and dynamical studies of stellar or extragalactic objects. No other high spectral resolution IR instrument has GIANO's capability to cover the entire NIR wavelength range (0.95-2.45 micron) in a single exposure. In this paper we describe the ensemble of procedures that we have developed to measure high precision RVs on GIANO spectra acquired during the Science Verification (SV) run, using the telluric lines as wavelength reference. We used the Cross Correlation Function (CCF) method to determine the v...

  18. Cold, Gas-Phase UV and IR Spectroscopy of Protonated Leucine Enkephalin and its Analogues

    Science.gov (United States)

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

    2014-06-01

    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

  19. Temperature-dependent FTIR spectra of collagen and protective effect of partially hydrolysed fucoidan

    Science.gov (United States)

    Pielesz, Anna

    2014-01-01

    FTIR spectra of collagen (PC) and partially hydrolysed fucoidan (PHF) incorporated into collagen films were investigated at different temperatures between 20 °C and 100 °C. Changes within the bands of amide I, amide II and amide III may indicate stabilization of collagen by hydrogen bonds during its interaction with partially hydrolysed fucoidan. Spectroscopic studies revealed that partially hydrolysed fucoidan was bound to the collagen without affecting its triple helicity. Interactions of fucoidan with H2SO4 (mild acid hydrolysis), leading to changes of the sulphated band positions in the 800-590 cm-1 region of IR spectra were observed. The effect of partially hydrolysed fucoidan on glucose-mediated collagen glycation and cross-linking of proteins in vitro was evaluated. It was observed that partially hydrolysed fucoidan incorporated into collagen films can be used as therapeutically active biomaterials that speed up the process of wound healing and may increase the anticancer activity of fucoidan.

  20. Temperature-dependent FTIR spectra of collagen and protective effect of partially hydrolysed fucoidan.

    Science.gov (United States)

    Pielesz, Anna

    2014-01-24

    FTIR spectra of collagen (PC) and partially hydrolysed fucoidan (PHF) incorporated into collagen films were investigated at different temperatures between 20°C and 100°C. Changes within the bands of amide I, amide II and amide III may indicate stabilization of collagen by hydrogen bonds during its interaction with partially hydrolysed fucoidan. Spectroscopic studies revealed that partially hydrolysed fucoidan was bound to the collagen without affecting its triple helicity. Interactions of fucoidan with H2SO4 (mild acid hydrolysis), leading to changes of the sulphated band positions in the 800-590 cm(-1) region of IR spectra were observed. The effect of partially hydrolysed fucoidan on glucose-mediated collagen glycation and cross-linking of proteins in vitro was evaluated. It was observed that partially hydrolysed fucoidan incorporated into collagen films can be used as therapeutically active biomaterials that speed up the process of wound healing and may increase the anticancer activity of fucoidan.

  1. Synthesis, spectroscopic, fluorescence properties and biological evaluation of novel Pd(II) and Cd(II) complexes of NOON tetradentate Schiff bases.

    Science.gov (United States)

    Ali, Omyma A M

    2014-01-01

    The solid complexes of Pd(II) and Cd(II) with N,N/bis(salicylaldehyde)4,5-dimethyl-1,2-phenylenediamine (H2L(1)), and N,N/bis(salicylaldehyde)4,5-dichloro-1,2-phenylenediamine (H2L(2)) have been synthesized and characterized by several techniques using elemental analysis (CHN), FT-IR, (1)H NMR, UV-Vis spectra and thermal analysis. Elemental analysis data proved 1:1 stoichiometry for the reported complexes while spectroscopic data indicated square planar and octahedral geometries for Pd(II) and Cd(II) complexes, respectively. The prepared ligands, Pd(II) and Cd(II) complexes exhibited intraligand (π-π(∗)) fluorescence and can potentially serve as photoactive materials. Thermal behavior of the complexes was studied and kinetic parameters were determined by Coats-Redfern method. Both the ligands and their complexes have been screened for antimicrobial activities.

  2. Tetra- and hexadentate Schiff base ligands and their Ni(II), Cu(II) and Zn(II) complexes. Synthesis, spectral, magnetic and thermal studies.

    Science.gov (United States)

    Ismail, Tarek M A; Saleh, Akila A; El Ghamry, Mosad A

    2012-02-01

    Tetradentate N(2)O(2), N(4) Schiff bases, 1,2-bis(4-oxopent-2-ylideneamino) benzene (BOAB), 1-(4-oxopent-2-ylideneamino-2-[(2-hydroxyphenyl)ethylideneamino] benzene (OAHAB), 7,16-bis(4-chlorobenzylidene)-6,8,15,17-tetra-methyl-7,16-dihydro -5,9,14,18-tetraza-dibenzo[a,h] cyclo tetradecene (BCBDCT), 7,16-bis(2-hydroxy-benzylidene)-6,8,15,17-tetramethyl-7,16-dihydro-5,9,14,18-tetraza-dibenzo [a,h] cyclo tetradecene (BHBDCT) and hexadentate N(4)O(2) Schiff bases, 2,4-bis {2-[1-(2-hydroxyphenyl) ethylideneamino] phenylimino}-3-(2-hydroxybenzylidene) pentane (BHAPHP), 2,4-bis {2-[1-(2-hydroxyphenyl) ethylideneamino] phenylimino}-3-(4-chlorobenzylidene) pentane (BHAPCP) were prepared and characterized by elemental analysis, IR, UV-Vis, (1)H NMR and mass spectra. The solid complexes of the prepared Schiff base ligands with Ni(II), Cu(II) and Zn(II) ions were isolated and characterized by elemental and thermal analyses, IR, electronic and ESR spectra as well as conductance and magnetic susceptibility measurements. The results showed that most complexes have octahedral geometry but few can attain the tetrahedral arrangement. The TG analyses suggest high stability for most complexes followed by thermal decomposition in different steps. The kinetic and thermodynamic parameters for decomposition steps in Cu(II) complexes thermograms have been calculated.

  3. Counterion influence on the vibrational wavenumbers in ternary and quaternary metal hydride salts, A2MH6 (A = alkali metal, alkaline earth, and lanthanides; M = Ir, Fe, Ru, Os, Pt, Mn).

    Science.gov (United States)

    Gilson, Denis F R; Moyer, Ralph O

    2012-02-06

    The wavenumbers of the ν(3) metal-hydrogen stretching mode (T(1u)) in the IR spectra of both ternary and quaternary hexahydrido salts of transition metals from groups 7 to 10 ([Mn(I)H(6)](5-), [Fe(II)H(6)](4-), [Ru(II)H(6)](4-), [Os(II)H(6)](4-), [Ir(III)H(6)](3-), and [Pt(IV)H(6)](2-)) depend linearly upon the ionization energies of the counterions (alkali metal, alkaline earth, and lanthanide) with a separate line for each metal. This relationship provides quantitative support for the charge-transfer mechanism for explaining the stabilities of these compounds.

  4. Rapid discrimination of Panax notogeinseng of different grades by FT-IR and 2DCOS-IR

    Science.gov (United States)

    Ma, Fang; Chen, Jian-bo; Wu, Xian-xue; Zhou, Qun; Sun, Su-qin

    2016-11-01

    The herbal material of Notoginseng (the root of Panax notoginseng) is sold by "Tou" (the number of Notoginseng in every 500 g) to distinguish the grade. Normally the better quality, the few number of the "Tou" and the size of Notoginseng is bigger. In this study, three grades of Notoginseng harvested from Yunnan province were discriminated and identified by Fourier transform infrared spectroscopy (FT-IR) and two-dimensional correlation infrared spectroscopy (2DCOS-IR)). The correlation coefficient of IR spectra between the three grades of Notoginseng and starch are greater than 0.95 in the range of 1300-800 cm-1, means the main compositions of Notoginseng are starch polysaccharide. Also, when the size of Notoginseng is bigger, it may contain more polysaccharide. There is no difference in range of 815-1000 cm-1 of the 2DCOS-IR synchronous spectra of the three grades means polysaccharides possess good thermal stability. In the range of 1200-1300 cm-1 shows the inverse ration between the thermal sensitivity of C-O and the number of "Tou". Combination with the 2DCOS-IR asynchronous spectra, the response speed of amino acid (1640 cm-1) on the thermal perturbation is the fastest, followed by nitrate (1384 cm-1); the response speed of polysaccharides (1079 cm-1) is the slowest. The result proved that the 2DCOS-IR could discriminate different grades of Notoginseng.

  5. Efficient Synthesis and Characterization of Some Novel Nitro-Schiff Bases and Their Complexes of Nickel(II and Copper(II

    Directory of Open Access Journals (Sweden)

    Hossein Naeimi

    2013-01-01

    Full Text Available Synthesis and characterization of some new Schiff base ligands derived from various diamines and nitrosalicylaldehyde and their complexes of Ni(II and Cu(II are reported. Several spectral techniques such as UV-Vis, FT-IR, and NMR spectra were used to identify the chemical structures of the reported ligands and their complexes. The ligands are found to be bound to the metal atom through the oxygen atoms of the hydroxyl groups and nitrogen atoms of imine groups, which is also supported by spectroscopic techniques. The results obtained by FT-IR and NMR showed that the Schiff base complexes of transition metal (II have square-planar geometry.

  6. Electronic Spectra of Chevreul's Salts

    Directory of Open Access Journals (Sweden)

    Silva Luciana A. da

    2002-01-01

    Full Text Available The isomorphic series of double sulfites with empirical formula Cu2SO3.MSO3.2H 2O (where M is Cu, Fe, Mn, or Cd have been prepared from the Cu(II replacement by transition metal ions such as Mn(II, Fe(II and Cd(II ions in Chevreul's salt, Cu2SO3.CuSO3.2H 2O. As a consequence, the isomorphic species present distinct colors. Molecular modeling calculations were carried out for the dimeric [CuI2(SO3 2(SO32]6- center. The electronic spectra of the Chevreul's salt consist of a charge-transfer band around 425 nm associated with the [CuI2(SO3 2(SO32]6- chromophore and two ligand field transitions at 785 and 1000 nm involving the Jahn-Teller splitting of the Cu(II levels. An additional intervalence-transfer band, responsible for its characteristic red color, can be found at 500 nm. The replacement of the Cu(II ions for Fe(II, Mn(II and Cd(II does not eliminate the absorption band at 425 nm, supporting its assignment as a charge-transfer transition centered on the Cu(I sites; while the original band at 500 nm disappears, in agreement with its intervalence transfer nature.

  7. Spectra of sodium aluminate solutions

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The UV spectra of sodium aluminate solutions were obtained in the sodium oxide concentration range from 59 to 409 g/L and the caustic ratio range from 1.5 to 4.0 to reveal the structure characteristics of them. It is found that a new peak appears at about 370 nm besides peaks at about 220 and 266 nm in all solutions. The new peak is strongly favored by high hydroxide concentration and high caustic ratio. And it only appears when the solutions are prepared by dissolving sodium hydroxide and aluminum hydroxide.In addition, the IR and Raman spectra of sodium aluminate solutions with high alkali concentration and high caustic ratio were measured, and the UV spectra of aqueous solutions of Al(H2O)63+ and AlF63- were measured as well. According to the crystal field theory in coordination chemistry as well as the above spectra characteristics, this new peak at about 370 nm is determined as the evidence of a new species of aluminate ion with a coordination number of 6.

  8. High resolution spectral survey of symbiotic stars in the near-IR over the GAIA wavelength range

    CERN Document Server

    Marrese, P M; Munari, U; Marrese, Paola M.; Sordo, Rosanna; Munari, Ulisse

    2002-01-01

    High resolution (R~20,000), high signal-to-noise (S/N~100) spectra were collected for ~40 symbiotic stars with the Asiago echelle spectrograph over the same 8480-8740 Ang wavelength range covered by the ESA Cornerstone mission GAIA, centered on the near-IR CaII triplet and the head of the Paschen series. A large number (~140) of cool MKK giant and supergiant templates were observed with the same instrumentation to serve as a reference and classification grid. The spectra offer bright prospects in classifying and addressing the nature of the cool component of symbiotic stars (deriving T(eff), log g, [Fe/H], [alpha/Fe], V(rot)sin i both via MDM-like methods and syntetic atmosphere modeling) and mapping the physical condition and kinematics of the gas regions responsible for the emission lines.

  9. Synthesis, spectroscopic, molecular structure, antioxidant, antimicrobial and antitumor behavior of Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes of O2N type tridentate chromone-2-carboxaldehyde Schiff's base ligand

    Science.gov (United States)

    Ammar, Reda A.; Alaghaz, Abdel-Nasser M. A.; Zayed, Mohamed E.; Al-Bedair, Lamia A.

    2017-08-01

    Tridentate Schiff's base (HL) ligand was synthesized via condensation of salicylaldehyde and 3-hydroxypyridin-2-yliminomethyl-4H-chromen-4-one and their corresponding Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes have been synthesized. The isolated solid complexes were characterized by elemental analyses, molar conductance, spectral (IR, UV-Vis, 1H NMR), magnetic moment, EPR, and thermal measurements. The IR spectra showed that HL was coordinated to the metal ions in tridentate manner with O2N donor sites of the azomethine N, deprotonated phenolic-OH and carbonyl-O. The activation of thermodynamic parameters are calculated using Coast-Redfern and Horowitz-Metzger (HM). The octahedral geometry of the complexes is confirmed using DFT method from DMOL3 calculations, UV-Vis and magnetic moment measurements, ESR and ligand field parameters. Antioxidant activities have also been performed for all the compounds. The investigated ligand and metal complexes were screened for their in-vitro antimicrobial activities against different types of fungal and bacterial strains. The resulting data assert on the inspected compounds as a highly promising bactericides and fungicides. The antitumor activities of all inspected compounds were evaluated towards human liver Carcinoma (HepG2) cell line.

  10. Synthetic spectra of UIBs (2 to 40 mu)

    CERN Document Server

    Papoular, Renaud

    2010-01-01

    Computational chemistry is used here to build a set of carbonaceous structures whose combined spectra approximately mimic typical UIB (Unidentified Infrared Band) spectra. A large number of relatively small hydrocarbon structures, containing traces of heteroatoms (oxygen, nitrogen and sulfur) were considered, including aliphatic chains, compact and concatenated hexagonal and pentagonal rings. Their ir (infrared) spectra were computed using standard chemistry software. Those which exhibited at least a few lines falling within one of the UIBs, and no significantly strong line outside the observed bands, were retained: in all 35 structures, grouped in 8 families and totalling about 6000 vibrational modes together. Each family exhibits a characteristically different spectrum. Guided by the IRS spectra of the Spitzer satellite, each of the 8 families was given a weight, which was tailored so that the concatenation of all 35 weighted spectra resembled UIB spectra. A typical chemical composition is found to be C:H:O...

  11. Spectrophotometric, conductometric and thermal studies of Co(II), Ni(II) and Cu(II) complexes with 2-(2-hydroxynaphthylazo)-4-hydroxy-6-methyl-1,3-pyrimidine

    Science.gov (United States)

    Gaber, Mohamed; Mansour, Ikhlas A.; El-Sayed, Yousif S. Y.

    2007-10-01

    The electronic absorption spectra of 2-(2-hydroxynaphthylazo)-4-hydroxy-6-methyl-1,3-pyrimidine in pure organic solvents of different polarities and in buffer solutions of varying pH are studied. The important bands in the IR and the main signals in the 1H NMR spectra are assigned. The observed UV-vis absorption bands are assigned to the corresponding electronic transitions. The molecular stoichiometry, stability constant, absorption maximum, molar absorptivity and Sandell's sensitivity of the complexes are calculated. Obeyence to Beer's law and Ringbom optimum concentration ranges are also determined. The ability of using the titled azodye as metalochromic indicator in complexometric titrations was also studied. The effect of Co(II), Ni(II) and Cu(II) ions on the fluorescence of the azodye is also considered. The solid Cu(II) complexes of the titled azodye have been prepared and characterized by elemental, IR, UV-vis spectra as well as by conductometric and magnetic measurements. The data suggest square planar geometry for 1:1 and 1:2 (M:L) complexes. The thermal behaviour of the complexes has been studied. The kinetic parameters ( n, E, A, Δ H, Δ S and Δ G) of the thermal decomposition steps are computed using Coats-Redfern equations.

  12. Synergistic effects in multicomponent electrocatalysts: the Pb-Ir-O system.

    Science.gov (United States)

    Mullens, Conor; Pikulski, Michael; Agachan, Sabri; Gorski, Waldemar

    2003-11-05

    The ionic interactions were studied in aqueous solutions of Na(3)IrCl(6) + Pb(NO(3))(2) in order to develop a facilitated electrosynthesis of iridium-based catalytic surfaces. Spectroscopic studies indicated that ion pair charge-transfer complexes [IrCl(6)(3-)]-Pb(II) (K = 6 x 10(3)) and [Ir(H(2)O)Cl(5)(2-)]-Pb(II) (K = 2 x 10(3)) were formed in fresh and aged solutions, respectively. Electrochemical studies showed that interactions between the Ir(H(2)O)Cl(5)(2-) and Pb(II) species lead to synergistic lowering of the overpotential that was necessary for nucleation and growth of mixed metal oxide PbIrOx on the surface of glassy carbon electrodes. The Ir:Pb stoichiometry of the PbIrOx surface films was the same (1:1) as that of the high-temperature phase of Pb-Ir-O pyrochlore. Compared to IrOx, the PbIrOx films displayed enhanced catalytic activity toward the electrooxidation of carbohydrates. This was ascribed to synergism that involved retention of carbohydrate molecules at the Pb(II) sites of a PbIrOx film and oxidation at the adjacent Ir(IV) sites. The synergistic electroplating utilizing interactions between the partially aquated transition metal complex and posttransition metal ion represents a new synthetic route to highly homogeneous and reactive films of mixed metal oxides.

  13. Conformation-resolved UV spectra of Pb(II) complexes: a gas phase study of the sandwich structures [Pb(toluene)2]2+ and [Pb(benzene)2]2+.

    Science.gov (United States)

    Ma, Lifu; Takashima, Tsukiko; Koka, Joseph; Kimber, Helen J; Cox, Hazel; Stace, Anthony J

    2013-04-28

    Toxic heavy metals, such as Pb(2+), have become important targets for the development of efficient receptors that are capable of recognizing their presence as environmental and biological pollutants, and an important part of that receptor-metal characterization process is the provision of spectral evidence that identifies the presence of a metal ion. From results reported here on a combined experimental and theoretical study it is shown that, when complexed with aromatic ligands, Pb(2+) is capable of yielding structured UV spectra, which: (i) exhibit discrete electronic transitions that include significant contributions from the metal ion; (ii) are very sensitive to the electronic properties of coordinating ligands; and (iii) are sensitive to subtle changes in coordination geometry. Two aromatic sandwich complexes, [Pb(benzene)2](2+) and [Pb(toluene)2](2+) have been prepared in the gas phase and their UV action spectra recorded from ions held and cooled in an ion trap. Whilst [Pb(benzene)2](2+) exhibits a spectrum with very little detail, that recorded for [Pb(toluene)2](2+) reveals a rich structure in the wavelength range 220-280 nm. Theory in the form of density functional theory (DFT) shows that both types of complex take the form of hemidirected structures, and that [Pb(toluene)2](2+) can adopt three distinct conformers depending upon the relative positions of the two methyl groups. Further calculations, using adiabatic time-dependent DFT to assign electronic transitions, provide evidence of individual [Pb(toluene)2](2+) conformers having been resolved in the experimental spectrum. Of particular significance for the development of methods for identifying Pb(2+) as an environmental or biological pollutant, is the observation that there are distinct ligand-to-metal charge transfer transitions in the UV that are sensitive to both the geometry and the electronic characteristics of molecules that accommodate the metal ion.

  14. Medical Applications of IR Focal Plane Arrays

    Science.gov (United States)

    2007-11-02

    imaging in deep venous thrombosis, coming up with definitive conclusions. Kunihiko Mabuchi (Japan) describes the development of an image processing... Hemodialysis Shunts", Proc. 19th Annual Intl. IEEE/EMBS Conf., Chicago, II., Nov. 1997. 60. Marcott, C, Reeder, R., Paschelis, E., Boskey, A., "FT-IR...major thrust for all the infrared measurements. These, coupled with standard equipment and methods will definitely give us the further validation

  15. Synthesis, spectral characterization, structural investigation and antimicrobial studies of mononuclear Cu(II), Ni(II), Co(II), Zn(II) and Cd(II) complexes of a new potentially hexadentate N2O4 Schiff base ligand derived from salicylaldehyde

    Science.gov (United States)

    Keypour, Hassan; Shayesteh, Maryam; Rezaeivala, Majid; Chalabian, Firoozeh; Elerman, Yalcin; Buyukgungor, Orhan

    2013-01-01

    A new potentially hexadentate N2O4 Schiff base ligand, H2L derived from condensation reaction of an aromatic diamine and salicylaldehyde, and its metal complexes were characterized by elemental analyses, IR, UV-Vis, EI-MS, 1H and 13C NMR spectra, as well as conductance measurements. It has been originated that the Schiff base ligand with Cu(II), Ni(II), Co(II), Cd(II) and Zn(II) ions form mononuclear complexes on 1:1 (metal:ligand) stoichiometry. The conductivity data confirm the non-electrolytic nature of the complexes. Also the crystal structures of the complexes [ZnL] and [CoL] have also been determined by using X-ray crystallographic technique. The Zn(II) and Co(II) complexes show a tetrahedral configuration. Electronic absorption spectra of the Cu(II) and Ni(II) complexes suggest a square-planar geometry around the central metal ion. The synthesized compounds have antibacterial activity against the three Gram-positive bacteria: Bacillus cereus, Enterococcus faecalis and Listeria monocytogenes and also against the three Gram-negative bacteria: Salmonella paraB, Citrobacter freundii and Enterobacter aerogenes. The results showed that in some cases the antibacterial activity of complexes were more than nalidixic acid and amoxicillin as standards.

  16. Reactor Neutrino Spectra

    OpenAIRE

    Hayes, A. C.; Vogel, Petr

    2016-01-01

    We present a review of the antineutrino spectra emitted from reactors. Knowledge of these spectra and their associated uncertainties is crucial for neutrino oscillation studies. The spectra used to date have been determined either by converting measured electron spectra to antineutrino spectra or by summing over all of the thousands of transitions that make up the spectra, using modern databases as input. The uncertainties in the subdominant corrections to β-decay plague both methods, and we ...

  17. Synthesis, Characterization, and Antimicrobial Activity Studies of Ni(II Complex with Pyridine as a Ligand

    Directory of Open Access Journals (Sweden)

    Faridul Islam

    2015-01-01

    Full Text Available We represent a metal complex which has been synthesized by the simple reaction with Ni(II chloride and pyridine (as a lignd affording a complex having the molecular formula [NiC5H5N2Cl2], characterized on the basis of elemental analyses, electronic, infrared, 1H NMR, 13C NMR spectra, magnetic susceptibility, and also aid of molar conductivity measurement. Conductivity measurement reveals nonelectrolytic nature of the complex. IR and 13C NMR spectra reveal the presence of cis- and trans-structure. On the basis of above analyses the square planar cis- and trans-structures are proposed for the prepared complex.

  18. SYNTHESIS, CHARACTERIZATION AND ANTIMICROBIAL STUDIES ON Co (II, Ni (II, Cu (II AND Zn (II COMPLEXES OF N, O, DONAR HETEROCYCLIC SCHIFF BASES Synthese, Charakterisierung und antimikrobiellen STUDIES ON Co (II, Ni (II, Cu (II und Zn (II-Komplexe von N, O, DONAR HETEROCYCLISCHE SCHIFF BASES

    Directory of Open Access Journals (Sweden)

    R.Shakru, N.J.P.Subhashini, Acharyanagarjuna,Shivaraj

    2011-08-01

    Full Text Available The Schiff base ligands L1 4-allyl-2-{[(5'-methyl-3'-isoxazolylimino]methyl}phenol [AMIIMP] and L2 N-[5'-methyl-3'-isoxazolyl]-[(EPyridine]methylidine]amine[MIPMA] have been synthesized by the condensation of 4-allyl 2- hydroxyl 1-benzaldehyde and Pyridine 3- carboxaldehyde with 3- amino 5-methy isoxazole. The metal chelates of L1 and L2 with Cobalt (II, Nickel (II, Copper (II and Zn (II metal ions have been synthesised and characterized on the basis of elemental analysis, IR, 1H- NMR, Mass, Electronic spectra and magnetic moment studies. From these studies it is found that ligands act as bivalent chelating agents coordinating through oxygen and nitrogen donor atoms in the case of AMIIMP, and pyridine nitrogen and imino nitrogen donar atoms of in the case of MIPMA. The chelates of Co (II, Ni (II and Zn (II appear to be octahedral geometry and Cu (II appears to be tetragonal geometry. Antimicrobial activity of the ligands and their metal complexes against bacteria (Bacillus, Pseudomonas and fungus (R. Solani, A. Niger has been carried out. It is found that the metal complexes have higher activities than those of free ligands.

  19. Far-infrared emission spectra of selected gas-phase PAHs: Spectroscopic fingerprints

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, K.; Guo, B.; Colarusso, P.; Bernath, P.F. [Univ. of Waterloo, Ontario (Canada)

    1996-10-25

    The emission spectra of the gaseous polycyclic aromatic hydrocarbons (PAHs) naphthalene, chrysene, and pyrene were recorded in the far-infrared (far-IR) region. The vibrational bands that lie in the far IR are unique for each PAH molecule and allow discrimination among the three PAH molecules. The far-IR PAH spectra, therefore, may prove useful in the assignment of unidentified spectral features from astronomical objects. 23 refs., 1 fig., 1 tab.

  20. Conformational heterogeneity of methyl 4-hydroxycinnamate: a gas-phase UV-IR spectroscopic study.

    Science.gov (United States)

    Tan, Eric M M; Amirjalayer, Saeed; Smolarek, Szymon; Vdovin, Alexander; Rijs, Anouk M; Buma, Wybren J

    2013-05-02

    UV excitation and IR absorption spectroscopy on jet-cooled molecules is used to study the conformational heterogeneity of methyl 4-hydroxycinnamate, a model chromophore of the Photoactive Yellow Protein (PYP), and to determine the spectroscopic properties of the various conformers. UV-UV depletion spectroscopy identifies four different species with distinct electronic excitation spectra. Quantum chemical calculations argue that these species are associated with different conformers involving the s-cis/s-trans configuration of the ester with respect to the propenyl C-C single bond and the syn/anti orientation of the phenolic OH group. IR-UV hole-burning spectroscopy is used to record their IR absorption spectra in the fingerprint region. Comparison with IR absorption spectra predicted by quantum chemical calculations provides vibrational markers for each of the conformers, on the basis of which each of the species observed with UV-UV depletion spectroscopy is assigned. Although both DFT and wave function methods reproduce experimental frequencies, we find that calculations at the MP2 level are necessary to obtain agreement with experimentally observed intensities. To elucidate the role of the environment, we compare the IR spectra of the isolated conformers with IR spectra of methyl 4-hydroxycinnamate-water clusters, and with IR spectra of methyl 4-hydroxycinnamate in solution.

  1. Qualitative and quantitative evaluation of chrysotile and crocidolite fibers with IR-spectroscopy: application to asbestos-cement products.

    Science.gov (United States)

    Balducci, D; Valerio, F

    1986-01-01

    Infrared (IR) spectrophotometry allows simple and quick qualitative and quantitative evaluations of different kinds of asbestos, as well as of other inorganic particles. In particular, chrysotile and crocidolite have characteristic IR spectra and optical density measures of 2,710 nm band for chrysotile, of 12,820 nm band for crocidolite permit quantitative evaluation of each fiber alone or in mixture. IR spectra also give informations about changes of fiber structure and of chemical composition due, for example, to thermal treatment or acid leaching. The analytical method we developed can detect levels as low as 0.1 mg of fiber in a 300 mg disk of KBr using a low cost IR spectrophotometer. The use of a Fourier Transform IR spectrophotometer (FTIR) improves dramatically the sensitivity and selectivity. Computer assisted analysis of spectra offers the possibility to reduce matrix interferences and to compare different spectra. Examples of IR technique applied to asbestos-cement products and insulating materials are presented.

  2. Spectroscopic, DNA binding ability, biological activity, DFT calculations and non linear optical properties (NLO) of novel Co(II), Cu(II), Zn(II), Cd(II) and Hg(II) complexes with ONS Schiff base

    Science.gov (United States)

    Abdel Aziz, Ayman A.; Elantabli, Fatma M.; Moustafa, H.; El-Medani, Samir M.

    2017-08-01

    The reaction of Co(II), Cu(II), Zn(II), Cd(II) and Hg(II) with the synthesized N-(2-hydroxy-1-naphthylidene)-2-aminothiophenol Schiff base ligand (H2L) at room temperature resulted in the formation of the five complexes; [Co(HL)2]H2O, 1; [M(HL)2] (M = Cu, Zn and Cd), (2-4) and [Hg(HL)Cl], 5. The ligand and its complexes were characterized based on elemental analyses, IR, 1H NMR, magnetic measurement, molar conductance, and thermal analysis. Coats and Redfern method was used to compute the kinetic and thermodynamic parameters. Antimicrobial activities of H2L and its complexes have been studied. The binding of Co(II), Cu(II) and Zn(II) complexes to calf thymus DNA (CT-DNA) has been investigated using UV-Vis and fluorescence absorption spectra. The results indicated that the ligand and its complexes may bind to DNA by intercalation modes, with a much higher binding affinity of the complexes than that of the ligand. The equilibrium geometries of the studied complexes are investigated theoretically at the B3LYP/LANL2DZ level of theory, and it was found that these geometries are non-linear. The calculated EHOMO and ELUMO energies of the studied complexes can be used to calculate the global properties. The calculated nonlinear optical parameters (NLO); first order hyperpolarizibility (β) of the studied complexes show promising optical properties.

  3. HWIL IR imaging testing

    Science.gov (United States)

    Vinson, R. J.; Passwater, R. D.

    1981-03-01

    The Army simulator facilities are presently configured to conduct hardware-in-the-loop mission tasks on the HELLFIRE and COPPERHEAD missile systems. These systems presently use a LASER seeker. The facility is an ideal candidate to be converted to include infrared (IR) seekers used on the TGSM system. This study investigates the possibility and impact of a facility update. This report documents the feasibility of developing a hardware-in-the-loop (HWIL) hybrid simulation incorporating infrared IR seekers used for the Assault Breaker program. Other hardware to be considered are the autopilot, signal conditioning, signal processing, and actuators which may be integrated into the system simulation. Considerations are given to replacing all or elements of hardware while substituting math models in the system simulation.

  4. Coordination mode of pentadentate ligand derivative of 5-amino-1,3,4-thiadiazole-2-thiol with nickel(II) and copper(II) metal ions: synthesis, spectroscopic characterization, molecular modeling and fungicidal study.

    Science.gov (United States)

    Chandra, Sulekh; Gautam, Seema; Kumar, Amit; Madan, Molly

    2015-02-01

    Complexes of nickel(II), and copper(II) were synthesized with pantadentate ligand i.e. 3,3'-thiodipropionicacid-bis(5-amino-1,3,4-thiadiazole-2-thiol) (L). The ligand was synthesized by the condensation of thiodipropionic acid and 5-amino-1,3,4-thiadiazole-2-thiol in 1:2 ratio, respectively. Synthesized ligand was characterized by elemental analysis, mass, (1)H NMR, IR, and molecular modeling. All the complexes were characterized by elemental analysis, molar conductance, magnetic moment, IR, electronic spectra, ESR, and molecular modeling. The newly synthesized complexes possessed general composition [M(L)X2] where M = Ni(II), Cu(II), L = pantadentate ligand and X = Cl(-), CH3COO(-). The IR spectral data indicated that the ligand behaved as a pantadentate ligand and coordinated to the metal ion through N2S3 donor atoms. The molar conductance value of Ni(II), and Cu(II) complexes in DMSO corresponded to their electrolytic behavior. On the basis of spectral study, octahedral and tetragonal geometry was assigned for Ni(II) and Cu(II) complexes, respectively. In vitro fungicidal study of ligand and its complexes was investigated against fungi Candida albicans, Candida parapsilosis, Candidia krusei, and Candida tropicalis by means of well diffusion method.

  5. The Spitzer-IRS spectrum of SMP LMC 11

    CERN Document Server

    Bernard-Salas, J; Sloan, G C; Cami, J; Guiles, S; Houck, J R

    2006-01-01

    We present the first mid-infrared spectra of SMP LMC 11 in the Large Magellanic Cloud. While this object resembles a planetary nebula in the optical, its infrared properties are more similar to an object in transition from the asymptotic giant branch to the planetary nebula phase. A warm dust continuum dominates the infrared spectrum. The peak emission corresponds to a mean dust temperature of 330 K. The spectrum shows overlapping molecular absorption bands from 12 to 17 um corresponding to acetylene and polyacetylenic chains and benzene. This is the first detection of C4H2, C6H2, C6H6 and other molecules in an extragalactic object. The infrared spectrum of SMP LMC 11 is similar in many ways to that of the pre-planetary nebula AFGL 618. The IRS spectrum shows little evidence of nitrogen-based molecules which are commonly seen in Galactic AGB stars. Polycyclic aromatic hydrocarbons are also absent from the spectrum. The detection of the [NeII] 12.8 um line in the infrared and other forbidden emission lines in ...

  6. POLLUX : a database of synthetic stellar spectra

    CERN Document Server

    Palacios, A; Josselin, E; Martins, F; Plez, B; Belmas, M; Lebre, A

    2010-01-01

    Synthetic spectra are needed to determine fundamental stellar and wind parameters of all types of stars. They are also used for the construction of theoretical spectral libraries helpful for stellar population synthesis. Therefore, a database of theoretical spectra is required to allow rapid and quantitative comparisons to spectroscopic data. We provide such a database offering an unprecedented coverage of the entire Hertzsprung-Russell diagram. We present the POLLUX database of synthetic stellar spectra. For objects with Teff 25 000 K). Their spectra are computed with CMF_FLUX. Both high resolution (R>150 000) optical spectra in the range 3 000 to 12 000 A and spectral energy distributions extending from the UV to near--IR ranges are presented. These spectra cover the HR diagram at solar metallicity. We propose a wide variety of synthetic spectra for various types of stars in a format that is compliant with the Virtual Observatory standards. A user--friendly web interface allows an easy selection of spectra...

  7. Synthesis, characterization, DFT and biological studies of isatinpicolinohydrazone and its Zn(II), Cd(II) and Hg(II) complexes

    Science.gov (United States)

    El-Gammal, O. A.; Rakha, T. H.; Metwally, H. M.; Abu El-Reash, G. M.

    2014-06-01

    Isatinpicolinohydrazone (H2IPH) and its Zn(II), Cd(II) and Hg(II) complexes have been synthesized and investigated using physicochemical techniques viz. IR, 1H NMR, 13C NMR, UV-Vis spectrometric methods and magnetic moment measurements. The investigation revealed that H2IPH acts as binegative tetradentate in Zn(II), neutral tridentate in Cd(II) and as neutral bidentate towards Hg(II) complex. Octahedral geometry is proposed for all complexes. The bond length, bond angle, chemical reactivity, energy components (kcal/mol), binding energy (kcal/mol) and dipole moment (Debyes) for all the title compounds were evaluated by DFT and also MEP for the ligand is shown. Theoretical infrared intensities of H2IPH and also the theoretical electronic spectra of the ligand and its complexes were calculated. The thermal behavior and the kinetic parameters of degradation were determined using Coats-Redfern and Horowitz-Metzger methods. The in vitro antibacterial studies of the complexes proved them as growth inhibiting agents. The DDPH antioxidant of the compounds have been screened. Antitumor activity, carried out in vitro on human mammary gland (breast) MCF7, have shown that Hg(II) complex exhibited potent activity followed by Zn(II), Cd(II) complexes and the ligand.

  8. Transmittance, Reflectance, and Emission Spectroscopy of Meteorites from the UV to the IR Spectral Range

    Science.gov (United States)

    Maturilli, A.; Helbert, J.; Koulen, J. M.; Ferrari, S.; Martellato, E.

    2016-08-01

    Transmittance, reflectance, and emissivity Spectra of six meteorites have been collected at the Planetary Spectroscopy Laboratory (PSL) of DLR in Berlin in the whole spectral range from the UV to the IR.

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

    Science.gov (United States)

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

    2011-10-01

    The dopamine derivatives participate in the regulation of wide variety of physiological functions in the human body and in medication life. Increase and/or decrease in the concentration of dopamine in human body reflect an indication for diseases such as Schizophrenia and/or Parkinson diseases. 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.

  10. Kinetics and mechanism for reversible chloride transfer between mercury(II) and square-planar platinum(II) chloro ammine, aqua, and sulfoxide complexes. Stabilities, spectra, and reactivities of transient metal-metal bonded platinum-mercury adducts.

    Science.gov (United States)

    Gröning, O; Sargeson, A M; Deeth, R J; Elding, L I

    2000-09-18

    The Hg2+aq- and HgCl+aq-assisted aquations of [PtCl4]2- (1), [PtCl3(H2O)]- (2), cis-[PtCl2(H2O)2] (3), trans-[PtCl2(H2O)2] (4), [PtCl(H2O)3]+ (5), [PtCl3Me2SO]- (6), trans-[PtCl2(H2O)Me2SO] (7), cis-[PtCl(H2O)2Me2SO]+ (8), trans-[PtCl(H2O)2M32SO]+ (9), trans-[PtCl2(NH3)2] (10), and cis-[PtCl2(NH3)2] (11) have been studied at 25.0 degrees C in a 1.00 M HClO4 medium buffered with chloride, using stopped-flow and conventional spectrophotometry. Saturation kinetics and instantaneous, large UV/vis spectral changes on mixing solutions of platinum complex and mercury are ascribed to formation of transient adducts between Hg2+ and several of the platinum complexes. Depending on the limiting rate constants, these adducts are observed for a few milliseconds to a few minutes. Thermodynamic and kinetics data together with the UV/vis spectral changes and DFT calculations indicate that their structures are characterized by axial coordination of Hg to Pt with remarkably short metal-metal bonds. Stability constants for the Hg2+ adducts with complexes 1-6, 10, and 11 are (2.1 +/- 0.4) x 10(4), (8 +/- 1) x 10(2), 94 +/- 6, 13 +/- 2, 5 +/- 2, 60 +/- 6, 387 +/- 2, and 190 +/- 3 M-1, respectively, whereas adduct formation with the sulfoxide complexes 7-9 is too weak to be observed. For analogous platinum(II) complexes, the stabilities of the Pt-Hg adducts increase in the order sulfoxide < aqua < ammine complex, reflecting a sensitivity to the pi-acid strength of the Pt ligands. Rate constants for chloride transfer from HgCl+ and HgCl2 to complexes 1-11 have been determined. Second-order rate constants for activation by Hg2+ are practically the same as those for activation by HgCl+ for each of the platinum complexes studied, yet resolved contributions for Hg2+ and HgCl+ reveal that the latter does not form dinuclear adducts of any significant stability. The overall experimental evidence is consistent with a mechanism in which the accumulated Pt(II)-Hg2+ adducts are not reactive

  11. Spitzer IRS Observations of the XA Region in the Cygnus Loop Supernova Remnant

    CERN Document Server

    Sankrit, R; Bautista, M; Gaetz, T J; Williams, B J; Blair, W P; Borkowski, K J; Long, K S

    2014-01-01

    We report on spectra of two positions in the XA region of the Cygnus Loop supernova remnant obtained with the InfraRed Spectrograph on the Spitzer Space Telescope. The spectra span the 10-35 micron wavelength range, which contains a number of collisionally excited forbidden lines. These data are supplemented by optical spectra obtained at the Whipple Observatory and an archival UV spectrum from the International Ultraviolet Explorer. Coverage from the UV through the IR provides tests of shock wave models and tight constraints on model parameters. Only lines from high ionization species are detected in the spectrum of a filament on the edge of the remnant. The filament traces a 180 km/s shock that has just begun to cool, and the oxygen to neon abundance ratio lies in the normal range found for Galactic H II regions. Lines from both high and low ionization species are detected in the spectrum of the cusp of a shock-cloud interaction, which lies within the remnant boundary. The spectrum of the cusp region is mat...

  12. IR nanoscale spectroscopy and imaging

    Science.gov (United States)

    Kennedy, Eamonn; Yarrow, Fiona; Rice, James H.

    2011-10-01

    Sub diffraction limited infrared absorption imaging was applied to hemoglobin by coupling IR optics with an atomic force microscope. Comparisons between the AFM topography and IR absorption images of micron sized hemoglobin features are presented, along with nanoscale IR spectroscopic analysis of the metalloprotein.

  13. Interplay of bifurcated hydrogen bonds in making of inclusion/pseudo-inclusion complexes of Ni(II), Cu(II) and Zn(II) of a salophen type ligand: Crystal structures and spectral aspects

    Science.gov (United States)

    Ambili, K. U.; Sithambaresan, M.; Kurup, M. R. Prathapachandra

    2017-04-01

    Three novel photoluminescent materials were synthesized by treating Ni(II), Cu(II) and Zn(II) acetate salts with a Schiff base prepared from 3-ethoxysalicylaldehyde and 2-aminobenzylamine. Among the prepared complexes, Ni(II) and Cu(II) complexes are inclusion compounds while Zn(II) complex is a pseudo-inclusion compound. They were characterized by elemental analysis, IR, UV-visible and EPR spectra. Single crystal XRD studies of these complexes suggest that Ni(II) and Cu(II) are in a distorted square planar environment while the spatial arrangement of donor atoms in Zn(II) complex is best described as distorted square based pyramid although significant distortion towards trigonal bipyramid is noticed. Stabilized crystal packing of the complexes is established via supramolecular interactions. The metal chelate rings as the π system for C-H···π interactions found in Cu(II) and Zn(II) complexes explicit the concept of metalloaromaticity. TG-DTG studies reveal that all the complexes are thermally stable. Both ligand and complexes exhibit intense photoluminescence in near UV region. However, Zn(II) complex giving an intense blue-green emission spectrum at maximum wavelength of 518 nm with shoulder peaks, could be used for optoelectronic applications.

  14. Strangelet spectra from type II supernovae

    CERN Document Server

    Vucetich, H

    1998-01-01

    We study in this work the fate of strangelets injected as a contamination in the tail of a "strange matter-driven" supernova shock. A simple model for the fragmentation and braking of the strangelets when they pass through the expanding oxygen shell is presented and solved to understand the reprocessing of this component. We find that the escaping spectrum is a scaled-down version of the one injected at the base of the oxygen shell. The supernova source is likely to produce low-energy particles of $A \\sim 100-1000$ quite independently of the initial conditions. However, it is difficult that ultrarrelativistic strangelets (such as the hypothetical Centauro primaries) can have an origin in those explosive events.

  15. Cyclic Constraints on Conformational Flexibility in γ-PEPTIDES: Conformation-Specific IR and UV Spectroscopy

    Science.gov (United States)

    Walsh, Patrick S.; Kusaka, Ryoji; Zwier, Timothy S.; Fisher, Brian F.; Gellman, Samuel H.

    2013-06-01

    Spectroscopic studies of flexible peptides in the gas phase can provide insight to their inherent structural preferences in the absence of solvent. Recently, there has been increased attention paid to synthetic foldamers containing non-natural residues that can be specifically engineered to robustly form particular secondary structures. These engineered peptides have potential in therapeutic drug design because they are resistant to enzymatic degradation. Specifically, the Gellman group has synthesized a γ-peptide with a six membered cyclic constraint in the γ^{4}-γ^{3} position and an ethyl group at the γ^{2} position (γ_{ACHC}). The three stereocenters have a well-defined chirality [S,S,S]. These two features constrain the relative orientation of adjacent amide groups, thereby favoring a particular "pitch" to the turn. Solution phase results indicate that constrained γ-peptides induce the formation of a 14-helix. Ac-γ_{ACHC}-NHBz, its monohydrate and Ac-γ_{ACHC}-γ_{ACHC}-NHBz have been studied using ultraviolet (UV) and infrared (IR) double-resonance methods to obtain conformation-specific spectra under jet-cooled conditions in the gas phase. IR spectra in the hydride stretch (3300-3750 cm^{-1}), amide I/II and OH bend (1400-1800 cm^{-1}) were recorded and compared to predictions using density functional methods (DFT) and harmonic frequency calculations. We will compare the present results on constrained γ-peptides with corresponding results on unconstrained analogs. Data obtained for the monohydrated water cluster of Ac-γ_{ACHC}-NHBz will also be presented, including assignment of the water bend fundamental, which appears in the midst of transitions due to the amide II vibrations. L. Guo, W. Zhang, A. G. Reidenbach, M. W. Giuliano, I. A. Guzei, L. C. Spencer and S. H. Gellman Angew. Chem. Int. Ed. 2011, 50, 5843-5846

  16. Vibrational spectra study on quinolones antibiotics

    Science.gov (United States)

    Wang, Yu; Yu, Ke; Wang, Sihuan

    2006-09-01

    In order to be able to fully understand and easily identify the quilonoles, we collected IR and Raman spectra of six quinolones, and attempted to assign the attribution of the observed frequencies and their association with specific modes of vibration. According to the structure, the compounds were divided into the groups, and the similarities and differences were further studied by comparing. The result of the study shows that the frequency and intensity are comparable to the corresponding structure. The spectra not only have the commonness but also the individualities.

  17. Discrimination of five species of Fritillaria and its extracts by FT-IR and 2D-IR

    Science.gov (United States)

    Li, Dan; Jin, Zhexiong; Zhou, Qun; Chen, Jianbo; Lei, Yu; Sun, Suqin

    2010-06-01

    Bulbus Fritillariae (in Chinese named Beimu), referred to the bulbs of several Fritillaria species ( Liliaceae), is a commonly used anti-tussive and expectorant herb in traditional Chinese medicine (TCM) for more than 2000 years. The objective of this study is to discriminate five species of Beimu herbs and their total alkaloid extracts by Fourier transform infrared spectroscopy (FT-IR), second derivative infrared spectroscopy, and two-dimensional correlation infrared spectroscopy (2D-IR) under thermal perturbation. The structural information of the samples indicated that, Beimu and their extract residues contain a large amount of starch, since some characteristic absorption peaks of the starch, such as 1158, 1080, 1015 and 987 cm -1 can be observed. Further more, the characteristic absorption peaks of the sulfate which arouse at 1120 ± 5 and 618 cm -1 in the IR spectra of Beimu aqueous extracts can be find. This validated that people used the sulfur fumigation method in the processing. The macroscopical fingerprint characters of FT-IR and 2D-IR spectra can not only provide the information of main chemical constituents in medicinal materials and their different extracts, but also compare the components differences among the similar samples. In conclusion, the multi-steps IR macro-fingerprint method is rapid, effective, visual and accurate for pharmaceutical research.

  18. 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

    2012-01-01

    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.

  19. Albuminas ir jo vartojimas

    OpenAIRE

    Reingardienė, Dagmara Ona

    2002-01-01

    Albuminas yra natūralus koloidas, tačiau jo vartojimo svarba ir efektyvumas, gydant kritines būkles, pastaraisiais metais iš esmės pasikeitė. Šiame straipsnyje aptariami naujausi literatūros duomenys apie albumino vartojimą. Aišku, kad įprastas albumino vartojimas, esant sumažėjusiam jo kiekiui plazmoje, nerekomenduotinas. Šiuo metu moksliškai pagrįstų indikacijų albumino vartojimui nėra. Jo galima skirti tik kaip antrojo pasirinkimo tirpalą tais atvejais, kai kiti tirpalai neindikuotini ar k...

  20. IR and the Earth

    DEFF Research Database (Denmark)

    Corry, Olaf; Stevenson, Hayley

    2017-01-01

    , 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....