Journal of Raman Spectroscopy

Cover image for Journal of Raman Spectroscopy

April 2009

Volume 40, Issue 4

Pages 355–471

  1. Research Articles

    1. Top of page
    2. Research Articles
    1. Raman spectroscopic study of the mineral guilleminite Ba(UO2)3(SeO3)2(OH)4·3H2O (pages 355–359)

      Ray L. Frost, Jiří Čejka and Marilla J. Dickfos

      Version of Record online: 15 AUG 2008 | DOI: 10.1002/jrs.2068

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      The Raman spectrum of uranyl selenite mineral guilleminite Ba[(UO2)3O2(SeO3)2](H2O)3 was studied and complemented by the infrared spectrum of this mineral. Both spectra were interpreted and compared with the spectra of marthozite, larisaite, haynesite and piretite, all of which should have the same phosphuranylite anion sheet topology.

    2. Raman and mid-IR spectroscopic study of the magnesium carbonate minerals—brugnatellite and coalingite (pages 360–365)

      Ray L. Frost and Silmarilly Bahfenne

      Version of Record online: 19 DEC 2008 | DOI: 10.1002/jrs.2110

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      Two hydrated hydroxy magnesium carbonate minerals brugnatellite and coalingite with a hydrotalcite-like structure have been studied by Raman spectroscopy. X-ray diffraction studies show that these minerals are disordered. This is reflected in the difficulty of obtaining Raman spectra of reasonable quality, and explains why the Raman spectra of these minerals have not been previously or sufficiently described.

    3. Preferential interactions in the formamide/ tetrahydrofuran/dioxane system: a study by Raman spectroscopy (pages 366–369)

      Wagner A. Alves

      Version of Record online: 20 OCT 2008 | DOI: 10.1002/jrs.2130

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      Significant changes observed in the Raman spectra of formamide– tetrahydrofuran– dioxane mixtures have been interpreted in terms of preferential interactions. The Gutmann's donor and acceptor number values of these solvents give a good interpretation for the differences observed. Electrostatic parameters, such as dipole moment and dielectric constant, are also regarded as a better interpretation of these associations.

    4. Raman spectral studies of Zr4+-rich BaZrxTi1−xO3(0.5⩽x⩽1.00) phase diagram (pages 370–375)

      N. K. Karan, R. S. Katiyar, T. Maiti, R. Guo and A. S. Bhalla

      Version of Record online: 23 DEC 2008 | DOI: 10.1002/jrs.2134

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      On the basis of the dielectric behavior of BZT ceramics, the observed relaxor behavior has been hypothesized as a result of increasing long-range interactions of nano-sized Ti4+-rich polar regions in the Zr4+-rich non polar matrix. The temperature-dependent Raman scattering data, collected on the BZT ceramic composition samples far beyond the dielectric transition temperatures reported for the corresponding BZT compositions, support the existence of the nano-polar BT regions, like in the typical relaxor samples.

    5. Silver nanoparticles synthesized by direct photoreduction of metal salts. Application in surface-enhanced Raman spectroscopy (pages 376–380)

      Roberto Sato-Berrú, Rocío Redón, América Vázquez-Olmos and José M. Saniger

      Version of Record online: 20 OCT 2008 | DOI: 10.1002/jrs.2135

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      The photoreduction of AgNO3 in presence of sodium citrate was carried out by irradiation with different light sources (UV, white, blue, cyan, green, orange) at room temperature. This method is simple and the colloids thus obtained can be used as active colloids in SERS.

    6. Structural studies and Raman spectroscopy of forbidden zone boundary phonons in Ni-doped ZnO ceramics (pages 381–386)

      Harish Kumar Yadav, K. Sreenivas, Vinay Gupta and R. S. Katiyar

      Version of Record online: 10 OCT 2008 | DOI: 10.1002/jrs.2136

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      Structural and Raman spectroscopic study of Ni-doped ZnO (Zn1−xNixO, x = 0, 0.03, 0.06, and 0.10) ceramics were presented. Shifting of the E2(low) optical phonon mode to lower wavenumber is explained on the basis of force-constant variation of the ZnO bond with Ni incorporation. A zone boundary phonon, normally forbidden in the first-order Raman scattering of ZnO, is observed in doped samples at ∼130 cm−1 and is attributed to the magnetic ordering in ZnO due to Ni incorporation.

    7. Coadsorption of trimethyl phosphine and thiocyanate on colloidal silver: a SERS study combined with theoretical calculations (pages 387–393)

      Gengshen Hu, Difei Han, Guoqing Jia, Tao Chen, Zhaochi Feng and Can Li

      Version of Record online: 28 NOV 2008 | DOI: 10.1002/jrs.2137

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      SERS and DFT calculations' results suggest that TMP adsorbs on silver via its P atom and donate electron to silver surface as probed by coadsorbed SCN.

    8. Effect of hydrogen bonding in the vibrational spectra of trans-cinnamic acid (pages 394–400)

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

      Version of Record online: 10 NOV 2008 | DOI: 10.1002/jrs.2138

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      The computationally-assisted methodology PiMM is applied to the complete assignment of the Raman and infrared spectra of trans- cinnamic acid. The importance of including the predicted changes in intensities is highlighted. The effects of molecular association through O[DOUBLE BOND]H···O hydrogen-bonding in both wavenumber and intensity of the bands are accurately described by the PiMM approach using a single hydrogen-bonded dimer.

    9. Raman characterization before and after rapid thermal annealing of CeO2 thin films grown by rf sputtering on (111) Si (pages 401–404)

      Y. Guhel, M. T. Ta, J. Bernard, B. Boudart and J. C. Pesant

      Version of Record online: 10 OCT 2008 | DOI: 10.1002/jrs.2140

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      We have evidenced that the FWHM of the Raman peak attributed to the Ce-O vibration, which is related to a good cristallinity of the CeO2 layer, is favored by high- and post-growth-RTA temperatures. In fact, a value of the FWHM close to the value of the CeO2 target, serving as reference, has been obtained for growth realized at 800°C and followed by an RTA performed at 1000°C for 30 s under nitrogen atmosphere.

    10. Investigation on surface-enhanced Raman scattering activity on an ex situ ORC roughened nickel electrode (pages 405–410)

      W. Gu, X. M. Fan, J. L. Yao, B. Ren, R. A. Gu and Z. Q. Tian

      Version of Record online: 20 OCT 2008 | DOI: 10.1002/jrs.2141

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      Nickel electrode surfaces have been demonstrated to exhibit a moderate, uniform enhanced Raman scattering effect with an enhancing factor of about 104 by a new modified roughening procedure. Benzotriazole (BTAH) adsorbed onto nickel electrodes were presented for verifying the feasibility of this surface. BTAH molecules were adsorbed on the nickel electrodes in neutral molecule form or a polymer-like film in different potential region.

    11. Analysis of vibrational spectra of 2-fluoro-6-nitrotoluene based on density functional theory calculations (pages 411–415)

      V. Krishnakumar and S. Dheivamalar

      Version of Record online: 20 OCT 2008 | DOI: 10.1002/jrs.2142

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      A complete vibrational analysis of the molecule was performed by combining the experimental and theoretical information's using Pulay's DFT-based scaled quantum mechanical (SQM) approach.

    12. Ab initio quantum-mechanical simulation of the Raman spectrum of grossular (pages 416–418)

      R. Dovesi, L. Valenzano, F. Pascale, C. M. Zicovich-Wilson and R. Orlando

      Version of Record online: 10 NOV 2008 | DOI: 10.1002/jrs.2144

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      The Raman spectrum of the grossular garnet Ca3Al2Si3O12 has been simulated with the periodic ab initio CRYSTAL code by adopting an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The wavenumbers of the 25 Raman active modes are in excellent agreement with two sets of accurate experimental data. Isotopic substitution (see figure) is used to measure the participation of Ca and Si in the various modes.

    13. Density functional study on the structural conformations and intramolecular charge transfer from the vibrational spectra of the anticancer drug combretastatin-A2 (pages 419–428)

      L. Padmaja, C. Ravikumar, D. Sajan, I. Hubert Joe, V. S. Jayakumar, G. R. Pettit and O. Faurskov Nielsen

      Version of Record online: 28 OCT 2008 | DOI: 10.1002/jrs.2145

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      FT-Raman and FT-IR Spectra are used to investigate the potential anticancer drug Combretastatin-A2. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity and intramolecular charge transfer (ICT) are analyzed using natural bond orbital (NBO) analysis. The potential energy surface scan results reveal that the molecule exists in the cis configuration, which is important for its bioactivity.

    14. Effect of signal intensity normalization on the multivariate analysis of spectral data in complex ‘real-world’ datasets (pages 429–435)

      J. Renwick Beattie, Josephine V. Glenn, Michael E. Boulton, Alan W. Stitt and John J. McGarvey

      Version of Record online: 10 NOV 2008 | DOI: 10.1002/jrs.2146

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      Traditionally, spectral normalization has relied on finding common moieties to allow meaningful intensity correction, but real-world datasets often contain more than two constituents with no common Raman intensities (spectra a– c). In this study we demonstrate the implications of intensity normalization on the information content of spectral datasets that do not share a common moiety. Suggestions on how to choose reference bands for normalization are presented.

    15. Analysis of alizarin by surface-enhanced and FT-Raman spectroscopy (pages 436–441)

      A. Baran, B. Wrzosek, J. Bukowska, L. M. Proniewicz and M. Baranska

      Version of Record online: 21 NOV 2008 | DOI: 10.1002/jrs.2147

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      This paper presents the application of Raman spectroscopy for the structural study of alizarin adsorbed on a silver surface. The Raman spectra were recorded by using the excitation wavelengths 488, 514.5 and 647.1 nm. Depending on the excitation line, the SERS or SERRS spectra of alizarin were observed. It was found that the interaction of alizarin with the metal surface depends strongly on the wavelength of the laser.

    16. Raman spectroscopy of collective modes in charge-density-wave systems: the mean-field microscopic theory (pages 442–452)

      Ivan Kupčić

      Version of Record online: 10 NOV 2008 | DOI: 10.1002/jrs.2149

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      The electron-mediated coupling of external electromagnetic fields and Raman-active oscillations is derived for a general electronic model with multiple bands using the adiabatic approach and the explicit diagrammatic approach. The theory is illustrated on the amplitude oscillation mode in the quasi-one-dimensional charge-density-wave systems.

    17. Vibrational properties of ibuprofen–cyclodextrin inclusion complexes investigated by Raman scattering and numerical simulation (pages 453–458)

      Barbara Rossi, Paolo Verrocchio, Gabriele Viliani, Ines Mancini, Graziano Guella, Eveline Rigo, Giorgina Scarduelli and Gino Mariotto

      Version of Record online: 10 NOV 2008 | DOI: 10.1002/jrs.2150

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      The modifications produced on the vibrational spectra of ibuprofen (IBP) by inclusion into cyclodextrins were investigated by means of Raman scattering and numerical simulation. Experimental results are discussed by comparison with theoretical vibrational wavenumbers, thereby disentangling the effects directly related to the complexation process from those to be ascribed to non-covalent dimerization of IBP due to hydrogen bonding.

    18. Investigation of local structure of lead-free relaxor Ba(Ti0.70Sn0.30)O3 by Raman spectroscopy (pages 459–462)

      Ashok Kumar, I. Rivera and R. S. Katiyar

      Version of Record online: 21 NOV 2008 | DOI: 10.1002/jrs.2153

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      Temperature-dependent Raman spectra of BSnT showed six prominent modes at 115, 163, 196, 291, 514 and 736 cm−1, with anti-resonant dip at 129 cm−1. This resonant peak has been attributed to the coupling between the A1 transverse optic (TO) phonons. Contrary to relaxor Ba(Zr0.40T0.60)O3 ceramics, our results matched with the rhombohedral phase of BaTiO3 and/or Ba(ZrTi)O3 (<15% Zr) which showed sharp peaks at low wavenumbers.

    19. Variable-temperature Raman spectro-microscopy for a comprehensive analysis of the conformational order in PEGylated lipids (pages 463–471)

      Rajan K. Bista, Reinhard F. Bruch and Aaron M. Covington

      Version of Record online: 10 NOV 2008 | DOI: 10.1002/jrs.2156

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      Variable-temperature Raman spectro- microscopy has been used to investigate the phase transitions and associated changes in the conformational order of newly developed synthetic PEGylated lipids trademarked as QuSomes. In contrast to conventional phospholipids, this novel kind of lipid forms liposomes spontaneously upon hydration, without the supply of external activation energy. The results of this work may find application in various studies including the development of lipid-based novel substances and drug delivery systems.