Journal of Raman Spectroscopy

Cover image for Journal of Raman Spectroscopy

June 2009

Volume 40, Issue 6

Pages 591–709

  1. Research Articles

    1. Top of page
    2. Research Articles
    3. Book Reviews
    1. Raman spectroscopic study of the uranyl phosphate mineral dumontite Pb2 [(UO2)3O2(PO4)2]·5H2 O (pages 591–594)

      Ray L. Frost and Jiří Čejka

      Article first published online: 20 OCT 2008 | DOI: 10.1002/jrs.2143

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      Raman spectra of dumontite were measured at 298 and 77 K. Observed bands were attributed to the stretching and bending vibrations of uranyl and phosphate units and OH stretching vibrations of water molecules. U–O bond lengths in uranyls and approximate O–H···O bond lengths were calculated.

    2. Raman and FTIR imaging of lung tissue: bronchopulmonary sequestration (pages 595–603)

      Christoph Krafft, Daniela Codrich, Gloria Pelizzo and Valter Sergo

      Article first published online: 21 NOV 2008 | DOI: 10.1002/jrs.2162

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      Bronchopulmonary sequestration (BPS) involves abnormal pulmonary tissue. For the first time, cryosections of BPS are studied by Raman and Fourier-transform infrared (FTIR) imaging. The biochemical signature of BPS was determined by vibrational spectroscopy and was found to be distinct from normal lung tissue and from a related lung malformation.

    3. Nondestructive on-site identification of ancient glasses: genuine artefacts, embellished pieces or forgeries? (pages 604–617)

      Paola Ricciardi, Philippe Colomban, Aurélie Tournié and Véronique Milande

      Article first published online: 23 DEC 2008 | DOI: 10.1002/jrs.2165

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      The new frontier of archeometry is the on-site use of nondestructive portable techniques. We report here a first tentative made on rare glasses, dating from the 5th century BC to the 19th century AD, to study both the glass matrix and the enameled decoration. A method to detect copies and forgeries is discussed.

    4. Temperature-dependent Raman scattering studies of polycrystalline BiFeO3 bulk ceramics (pages 618–626)

      Dibyaranjan Rout, Kyoung-Seok Moon and Suk-Joong L. Kang

      Article first published online: 19 DEC 2008 | DOI: 10.1002/jrs.2172

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      The Raman spectra of bulk BiFeO3 samples sintered at different temperatures reveal strong anomalies in the vicinity of the Neel temperature which is attributed to the multiferroic nature. The Raman studies also reveal considerable spectral changes at a temperature range of 140–200 K which can be inferred to a further spin reorientation transition exhibited in BFO at a cryogenic temperature. The effect of sintering temperature on structure, microstructure, and phonon vibration of BFO is significant.

    5. Growth and vibrational spectroscopic studies of strontium tartrate (C4H4O6Sr): a nonlinear optical single crystal (pages 627–631)

      V. Krishnakumar and S. Dheivamalar

      Article first published online: 20 FEB 2009 | DOI: 10.1002/jrs.2173

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      A complete vibrational analysis of the strontium tartrate crystal on the basis of group theory has been performed.

    6. Experimental and theoretical Raman and surface-enhanced Raman scattering study of cysteine (pages 632–638)

      Guillermo Diaz Fleming, Justin J. Finnerty, Marcelo Campos-Vallette, Freddy Célis, Alvaro E. Aliaga, Carlos Fredes and Rainer Koch

      Article first published online: 4 FEB 2009 | DOI: 10.1002/jrs.2175

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      The use of Raman and SERS spectroscopy in combination with computational methods allows the identification of gauche (PH) and trans (PN) rotamers in the solid state, the formation of a S[BOND]S bond in solution, the dissociation of the peptide bond and mixing of rotamers because of the SERS effect, and the relative importance of different interactions with the metallic surface.

    7. Vibrational spectroscopy investigation using density functional theory on 7-chloro-3-methyl-2H-1,2,4- benzothiadiazine 1,1-dioxide (pages 639–644)

      S. Seshadri, S. Gunasekaran and S. Muthu

      Article first published online: 13 FEB 2009 | DOI: 10.1002/jrs.2176

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      The solid phase FTIR and FT Raman spectral analysis of 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide (diazoxide), an antihypertensive agent was carried out along with density functional computations. The optimized geometry, wavenumber and intensity of the vibrational bands of diazoxide were obtained by DFT-B3LYP level of theory with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. A complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed. The harmonic vibrational wavenumbers calculated have been compared with experimental FTIR and FT Raman spectra. The observed and the calculated wavenumbers are found to be in good agreement.

    8. Thermo-Raman spectroscopy of selected layered double hydroxides of formula Cu6Al2(OH)16CO3 and Zn6Al2(OH)16CO3 (pages 645–649)

      Ray L. Frost, Aurore Soisnard, Nicolas Voyer, Sara J. Palmer and Wayde N. Martens

      Article first published online: 10 NOV 2008 | DOI: 10.1002/jrs.2148

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      Raman spectroscopy using a hot stage was used to characterise layered double hydroxides (LDHs) of formula (Cu,Zn)6Al2(OH)16(CO3).4H2O. The thermal stability of the minerals was determined by hot-stage Raman Spectroscopy.

    9. Phonon–phonon interactions in Ce0.85Gd0.15O2−δ nanocrystals studied by Raman spectroscopy (pages 650–655)

      S. Aškrabić, Z. D. Dohčević-Mitrović, M. Radović, M. Šćepanović and Z. V. Popović

      Article first published online: 4 FEB 2009 | DOI: 10.1002/jrs.2177

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      Phonon–phonon interactions in Gd-doped ceria nanocrystals were examined over temperature range 293–1100 K, by Raman spectroscopy. The interplay between size and anharmonic effects influenced different phonon decay channels in nano grains and different oxygen vacancy complexes can be formed at different temperatures.

    10. Raman and IR spectroscopy study of corrosion products on the surface of the hot-dip galvanized steel with alkaline mud adhesion (pages 656–660)

      Hong Zhang, Xiaogang Li, Cuiwei Du, Huibin Qi and Yizhong Huang

      Article first published online: 3 FEB 2009 | DOI: 10.1002/jrs.2178

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      The corrosion products formed on the galvanized steel sheets with adhesion of alkaline mud containing different Cl ion contents are investigated using Raman and infrared spectroscopy. Results show Cl ions are responsible for the formation of Zn5Cl2(OH)8· H2O layer on the surface of steel at the early corrosion stage. The rest of Cl ions then penetrate and interrupt the layer resulting in pitting corrosion. It is interesting to find out that pitting depth is inversely proportional to Cl ion content.

    11. Vibrational spectroscopy and DFT calculations of di-amino acid peptides: α- and β-N-acetyl-L-Asp-L-Glu in the solid state (pages 661–669)

      Nighat Kausar, Bruce D. Alexander, Trevor J. Dines, Robert Withnall and Babur Z. Chowdhry

      Article first published online: 20 FEB 2009 | DOI: 10.1002/jrs.2179

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      Significant differences in the experimental (Raman/FT-IR) and calculated spectra (DFT: B3-LYP/cc-pVDZ) of an α-neuropeptide and its biologically inactive β- analog are reported.

    12. Vibrational spectroscopy and DFT calculations of amino acid derivatives: N-acetyl-L-Asp and N-acetyl-L-Glu in the solid state (pages 670–678)

      Nighat Kausar, Bruce D. Alexander, Trevor J. Dines, Robert Withnall and Babur Z. Chowdhry

      Article first published online: 13 FEB 2009 | DOI: 10.1002/jrs.2180

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      Experimental, solid-state Raman/FT-IR, and simulated (DFT calculations: B3-LYP/cc-pVDZ) vibrational spectra of two amino acid derivatives are compared and contrasted. Vibrational assignments and potential energy distributions of normal modes are reported.

    13. Correlating Raman peak shifts with phase transformation and defect densities: a comprehensive TEM and Raman study on silicon (pages 679–686)

      Thomas Wermelinger and Ralph Spolenak

      Article first published online: 27 FEB 2009 | DOI: 10.1002/jrs.2181

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      The microstructure changes upon indentation of single crystalline silicon were studied by transmission electron microscopy (TEM) and Raman microscopy. They revealed the occurrence of phase transformations and residual stresses upon deformation. Raman microscopy was also used directly on the cross-sectional TEM lamella and thus microstructural details could be correlated to peak shape and peak position. The results show that due to the implanted Ga+ ions in the lamella the silicon Raman peak is shifted significantly to lower wavenumbers.

    14. Spectroscopic and thermal studies on the inclusion of trans-cinnamic acid and a number of its hydroxyl-derivatives with α, β and γ-cyclodextrins molecules (pages 687–695)

      Mariela M. Nolasco, Ana M. Amado and Paulo J. A. Ribeiro-Claro

      Article first published online: 3 MAR 2009 | DOI: 10.1002/jrs.2182

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      By combining Raman and TG data with ab initio calculations and information from CSD database on similar compounds, geometries for the inclusion compounds of native CDs with trans-cinnamic acid and a number of its hydroxyl-derivatives are proposed. The size of the host cavity and the maximization of host/guest hydrogen-bonding contacts appear to be the main factors determining the inclusion geometries.

    15. Calculation of absorption and resonance Raman cross sections of ClO2 in the gas-phase and in solution: including Duschinsky effects (pages 696–702)

      M. Dehestani

      Article first published online: 11 FEB 2009 | DOI: 10.1002/jrs.2193

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      The time-correlation function formalism has been used to calculate resonance Raman cross sections and electronic absorption spectra of the OClO molecule in the gas-phase and in the solvents such as water, chloroform, and cyclohexane. The effects of distortions androtations of potential energy surfaces on absorption, and resonance Raman cross sections are investigated quantitatively.

    16. Vibrational spectroscopy of a compound with a CS7 ring (pages 703–708)

      Stewart F. Parker, Keith Refson, Susan M. Tavender, Peter Albers, Bernd Hannebauer, Matthias Janik, Arndt Müller, Jürgen Martens, Martin Watzke, Kenneth Shankland, Charlotte Leech and Heribert Offermanns

      Article first published online: 31 MAR 2009 | DOI: 10.1002/jrs.2270

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      The product of the Asinger reaction between elemental sulfur, n-butylamine and acetophenone is an unusual compound (1) that contains a CS7. In this paper, we have obtained vibrational spectra by a combination of Raman, infrared and inelastic neutron scattering spectroscopies. We present a complete assignment of the spectra based on periodic density functional theory.

  2. Book Reviews

    1. Top of page
    2. Research Articles
    3. Book Reviews

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