Journal of Raman Spectroscopy

Cover image for Vol. 41 Issue 9

September 2010

Volume 41, Issue 9

Pages 907–1097

  1. Research Articles

    1. Top of page
    2. Research Articles
    1. Site-specific deposition of Ag nanoparticles on ZnO nanorod arrays via galvanic reduction and their SERS applications (pages 907–913)

      Wei Song, Xiaoxia Han, Lei Chen, Youming Yang, Bin Tang, Wei Ji, Weidong Ruan, Weiqing Xu, Bing Zhao and Yukihiro Ozaki

      Version of Record online: 30 NOV 2009 | DOI: 10.1002/jrs.2539

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      A controllable heterostructure consisting of ZnO nanorod arrays with attached Ag nanoparticles at only one end has been synthesized via a galvanic reduction method. The ZnO[BOND]Ag heterostructure could be used as the substrate for surface-enhanced Raman scattering not only for common organic molecules but also for label-free protein detection.

    2. Raman study of structural disorder in ZnO nanopowders (pages 914–921)

      M. Šćepanović, M. Grujić-Brojčin, K. Vojisavljević, S. Bernik and T. Srećković

      Version of Record online: 18 NOV 2009 | DOI: 10.1002/jrs.2546

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      Structural disorder in mechanically activated ZnO nanopowders is investigated by Raman scattering. The redshift and broadening of E2high and E1(LO) modes, ascribed to decrease of correlation length, due to the increase of intrinsic defect concentration, are simulated by PCM. The line shape of SOP modes is simulated by dielectric function approach, taking the vacancies-induced porosity into account.

    3. Investigation of substitution effects on novel Ru–dppz complexes by Raman spectroscopy in combination with DFT methods (pages 922–932)

      Christian Kuhnt, Stefanie Tschierlei, Michael Karnahl, Sven Rau, Benjamin Dietzek, Michael Schmitt and Jürgen Popp

      Version of Record online: 18 NOV 2009 | DOI: 10.1002/jrs.2534

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      A combined Raman and DFT study was used to investigate the substitution effects on dipyridophenazine and its Ru complexes. Two molecular moieties were identified, the properties of which can be tuned separately in the unbound ligand. Coordination to the Ru center destroys this separation.

    4. Raman and X-ray diffraction analysis on unburned carbon powder refined from fly ash (pages 933–937)

      F. C. Tai, C. Wei, S. H. Chang and W. S. Chen

      Version of Record online: 20 NOV 2009 | DOI: 10.1002/jrs.2532

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      The Raman spectra of unburned carbon powder refined from oil-fired fly ash contain clearly the D, G, and D′ peaks, and the Raman spectral line shape of refined, unburned carbon powder heated at 2700 °C is similar to that of a commercial graphite bar due to graphitization transformation during the annealing treatment.

    5. In situ detection of cocaine hydrochloride in clothing impregnated with the drug using benchtop and portable Raman spectroscopy (pages 938–943)

      Esam M. A. Ali, Howell G. M. Edwards, Michael D. Hargreaves and Ian J. Scowen

      Version of Record online: 18 NOV 2009 | DOI: 10.1002/jrs.2518

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      Definitive evidence for contamination of the items of clothing with cocaine hydrochloride can be acquired from within 20–60 s, without any form of pre-treatment or extraction being necessary using laboratory-based and portable in-field Raman spectroscopic instrumentations.

    6. Concentration and pH dependent SERS spectra of sulfanilic acid sodium salt on colloidal silver particles (pages 944–951)

      C. Yohannan Panicker, Hema Tresa Varghese, L. Ushakumari, Y. Sheena Mary, Jyotirmoy Sarkar and Joydeep Chowdhury

      Version of Record online: 30 OCT 2009 | DOI: 10.1002/jrs.2524

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      IR, Raman and surface-enhanced Raman scattering (SERS) spectra of sulfanilic acid sodium salt are recorded and analysed. The vibrational wavenumbers are computed by the DFT method using B3LYP/6–31G* basis and they are found to be in good agreement with the experimental values. The effects of concentration and pH dependence on the SERS intensity of the molecule are also studied. The observed changes of the relative intensities of some enhanced bands and the presence of in-plane and out-of-plane modes of the phenyl ring suggest that the molecule assumes a more tilted orientation upon lowering the concentration of the adsorbate.

    7. Protein adsorption drastically reduces surface-enhanced Raman signal of dye molecules (pages 952–957)

      Dongmao Zhang, Siyam M. Ansar, Karthikkeshwar Vangala and Dongping Jiang

      Version of Record online: 30 NOV 2009 | DOI: 10.1002/jrs.2548

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      Effect of protein on SERS signal of dye molecules has been investigated using 12 protein/dye mixtures and 4 protein–FITC conjugates. Drastically, dye SERS signal attenuation was observed with all the samples, suggesting the difficulty in translating the ultrahigh SERS activity of free dye molecule to the dye-labeled proteins.

    8. A novel method for urinary tract infection diagnosis and antibiogram using Raman spectroscopy (pages 958–963)

      Evdokia K. Kastanos, Alexandros Kyriakides, Katerina Hadjigeorgiou and Costas Pitris

      Version of Record online: 11 NOV 2009 | DOI: 10.1002/jrs.2540

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      Raman spectra belonging to three species of gram-negative enterobacteria, which are most commonly responsible for urinary tract infections, are classified with over 94% accuracy using novel feature extraction and discriminant analyses. The sensitivity of bacteria to an antibiotic is evident as early as 2 h after administration by differences in the Raman spectra of treated and untreated bacteria. This method can become the basis for the development of new technology for urinary tract infection diagnosis and antibiogram.

    9. Detection of biologically active diterpenoic acids by Raman Spectroscopy (pages 964–968)

      Ivan Talian, Andrej Oriňák, Evtim V. Efremov, Freek Ariese, Dušan Kaniansky, Renáta Oriňáková and Jörg Hübner

      Version of Record online: 20 NOV 2009 | DOI: 10.1002/jrs.2545

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      Three poorly detectable, biologically active diterpenoic acids, kaurenoic, abietic, and gibberellic acid, were studied by using different modes of Raman spectroscopy. The tested modes were UV-Raman spectroscopy, SERS with 514-nm excitation with Ag colloids and SERS with 785-nm excitation on novel nanostructured substrate, ‘black silicon’ coated with a 400-nm gold layer which showed clear ‘fingerprint’ differences suitable for the unambiguous identification of these analytes.

    10. Polarized micro-Raman study of Al2O3-based directionally solidified oxide eutectics containing GdAlO3 perovskite, Er3Al5O12 garnet and cubic ZrO2 (pages 969–977)

      G. Gouadec, K. Makaoui, L. Perrière, Ph. Colomban and L. Mazerolles

      Version of Record online: 27 OCT 2009 | DOI: 10.1002/jrs.2523

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      GdAlO3 perovskite and Er3Al5O12 garnet were studied by Raman microscopy in eutectic composites. Twelve GdAlO3 mode symmetries were proposed based on the backscattering from a rotated sample. Twenty-one out of the 25 Raman active modes of Er3Al5O12 were assigned by comparison with those of the parent compounds.

    11. Investigation of thermostability and phonon–phonon interactions in Mo6S3I6 nanowires by Raman scattering spectroscopy (pages 978–982)

      J. M. Todorović, Z. D. Dohčević-Mitrović, D. M. Ðokić, D. Mihailović and Z. V. Popović

      Version of Record online: 18 NOV 2009 | DOI: 10.1002/jrs.2528

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      Raman scattering measurements were performed at different temperatures on Mo6S3I6 nanowires. At room temperature, 21 well-resolved Raman modes were experimentally observed. The Raman spectra showed that the phase separation of Mo6S3I6 nanowires took place between 573 and 673 K. Low-temperature Raman scattering spectra showed a significant difference in phonon–phonon interactions between internal and external Raman modes of Mo6S3I6 nanowires.

    12. Raman scattering studies of the magnetic ordering in hexagonal HoMnO3 thin films (pages 983–988)

      Nguyen Thi Minh Hien, Xiang-Bai Chen, Luc Huy Hoang, D. Lee, S.-Y. Jang, T. W. Noh and In-Sang Yang

      Version of Record online: 11 NOV 2009 | DOI: 10.1002/jrs.2531

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      We present the results of the temperature dependence of the Raman spectra of hexagonal HoMnO3 thin films in the 13–300 K temperature range. In addition to the usually observed phonon vibrations, we discovered several broad Raman scattering peaks, whose intensities change rapidly with temperature and disappear above the Néel temperature. Our analyses indicate that all the broad peaks are correlated with magnetic ordering, and we have assigned the origin of all the broad peaks.

    13. FT-IR and FT-Raman investigations of the chemosensing material para-hexafluoroisopropanol aniline (pages 989–995)

      Lingtao Kong, Jin Wang, Yong Jia, Zheng Guo and Jinhuai Liu

      Version of Record online: 13 NOV 2009 | DOI: 10.1002/jrs.2536

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      Detailed assignments for fundamental vibrational bands of an important chemosensing material, p-HFIPA, have been given through combination of FT-IR/FT-Raman experimental spectra and DFT simulated spectra. The present experimental analysis on vibrational modes of p-HFIPA can be well supported by theoretical analysis.

    14. Vibrational properties of polysiloxanes: from dimer to oligomers and polymers. 1. Structural and vibrational properties of hexamethyldisiloxane (CH3)3SiOSi(CH3)3 (pages 996–1004)

      C. Carteret and A. Labrosse

      Version of Record online: 24 NOV 2009 | DOI: 10.1002/jrs.2537

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      Far-infrared, mid-infrared, and polarized Raman spectroscopic data were combined with quantum chemical calculations and vibrational normal mode analyses to give insight into the structural and vibrational properties of the hexamethyldisiloxane molecule.

    15. Temperature-dependent Raman scattering study of multiferroic MnWO4 (pages 1005–1010)

      Luc Huy Hoang, Nguyen T. M. Hien, W. S. Choi, Y. S. Lee, K. Taniguchi, T. Arima, S. Yoon, X. B. Chen and In-Sang Yang

      Version of Record online: 20 NOV 2009 | DOI: 10.1002/jrs.2542

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      The phonons of MnWO4 single crystals are studied by Raman scattering spectroscopy. The 18 zone-center vibration modes are assigned and their temperature dependence of the Raman wavenumbers and the FWHM of the modes are studied. The evidence of new transition temperatures at 50 and 180 K of MnWO4 is found.

    16. High-pressure Raman spectra of tuite, γ-Ca3(PO4)2 (pages 1011–1013)

      Shuangmeng Zhai, Xiang Wu and Eiji Ito

      Version of Record online: 28 OCT 2009 | DOI: 10.1002/jrs.2522

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      The Raman spectra of γ-Ca3(PO4)2 have been studied up to 23.6 GPa using a diamond-anvil cell at 300 K. No pressure-induced phase transition was observed in this study. For the phosphate modes in γ-Ca3(PO4)2, the pressure coefficients of ν3 and ν1 vibrations in the high-wavenumber region were more sensitive to pressure compared to the ν4 and ν2 modes in the low-wavenumber region, and the pressure coefficients of the external modes were higher than those of the phosphate modes.

    17. Raman spectra of mirabilite, Na2SO4·10H2O and the rediscovered metastable heptahydrate, Na2SO4·7H2O (pages 1014–1020)

      Andrea Hamilton and Robert I. Menzies

      Version of Record online: 13 JAN 2010 | DOI: 10.1002/jrs.2547

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      Sodium sulphate crystallisation in pores causes serious damage to masonry. Here we report spectra for mirabilite and the metastable heptahydrate (pictured) to aid identification in the laboratory and field. The spectra and peak wavenumbers presented are sufficient to distinguish between the two phases that have SO4 ν1 values of 989.3 cm−1 (mirabilite) and 987.6 cm−1 (heptahydrate).

    18. XRD studies, vibrational spectra, and molecular structure of 1H-imidazo [4,5-b]pyridine based on DFT quantum chemical calculations (pages 1021–1029)

      L. Dymińska, A. Ga̧gor, M. Ma̧czka, Z. Wȩgliński and J. Hanuza

      Version of Record online: 22 DEC 2009 | DOI: 10.1002/jrs.2552

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      The molecular structures, vibrational energy levels, and potential energy distribution of imidazo[4,5-b]pyridine in its monomeric and dimeric forms have been determined using density functional theory and compared to the experimental results derived from the X-ray diffraction (XRD), infrared (IR), and Raman studies. The normal modes that distinguish the unique vibrational properties of the imidazopyridine derivatives are identified.

    19. Characterization of tetragonal SAT0.3: LA0.075: CAT0.625 perovskite crystal: spectroscopic and microscopic investigations (pages 1030–1037)

      T. Runka, R. Diduszko, M. Berkowski, M. Kamiński, A. Łapiński, M. Polomska and M. Drozdowski

      Version of Record online: 11 DEC 2009 | DOI: 10.1002/jrs.2553

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      We report room temperature measurements of X-ray diffraction (XRD), optical transmission microscopy (OTM), atomic force microscopy (AFM), infrared-absorption (IR) and micro-Raman spectroscopy (µ-RS) of the oriented SAT0.3: LA0.075: CAT0.625 single crystal. The final structure refinement of SAT0.3: LA0.075: CAT0.625 crystal was performed in I4/m space group at room temperature. Vibrational spectra of crystal were discussed in terms of group-theoretical predictions for untilted (Fm3m) and tilted tetragonal (I4/m) perovskite structure. The confocal micro-Raman measurements of depth profiling and Raman mapping of SAT0.3: LA0.075: CAT0.625 crystal suggest relationship between sensitivities of the ordering-related Raman-active modes and the variations of order parameter η.

    20. Raman spectroscopy of hydrogen-arsenate group (AsO3OH) in solid-state compounds: copper mineral phase geminite Cu(AsO3OH)·H2O from different geological environments (pages 1038–1043)

      Jiří Sejkora, Jiří Čejka, Ray L. Frost, Silmarilly Bahfenne, Jakub Plášil and Eloise C. Keeffe

      Version of Record online: 20 NOV 2009 | DOI: 10.1002/jrs.2538

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      The participation of hydrogen-arsenate group (AsO3OH)2− in solid-state compounds may serve as a model example for explaining and clarifying the behaviour of As and other elements during weathering processes in natural environment. The mineral geminite, a hydrated hydrogen-arsenate mineral of ideal formula Cu(AsO3OH)·H2O, has been studied by Raman and infrared spectroscopies.

    21. Polarized Raman scattering and infrared spectroscopy of a natural manganocolumbite single crystal (pages 1044–1049)

      R. L. Moreira, C. P. L. Rubinger, K. Krambrock and A. Dias

      Version of Record online: 18 NOV 2009 | DOI: 10.1002/jrs.2541

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      Polarized Raman spectra in crossed polarizations for the orthorhombic manganocolumbite structure, with a few leakages of strong totally symmetric A1g modes. We were able to discern 50 of the 54 predicted Raman modes and 31 of the 38 infrared modes for this natural single crystal.

    22. Structural analysis of xCsCl(1−x)Ga2S3 glasses by means of DFT calculations and Raman spectroscopy (pages 1050–1058)

      Arnaud Cuisset, Francis Hindle, Jacky Laureyns and Eugène Bychkov

      Version of Record online: 18 NOV 2009 | DOI: 10.1002/jrs.2530

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      The Raman spectra of xCsCl(1 − x)Ga2S3 glasses have been interpreted using DFT calculations on specific clusters of GaS4H4 and/or GaS3H3Cl tetrahedral subunits. The assignment of the observed vibrational bands confirms the main structural conclusions obtained with X-ray and neutron diffraction experiments and gives some new insights into the gallium-network present in the xCsCl(1 − x)Ga2S3 glasses.

    23. Phonon properties of nanosized bismuth layered ferroelectric material—Bi2WO6 (pages 1059–1066)

      M. Ma̧czka, L. Macalik, K. Hermanowicz, L. Kȩpiński and P. Tomaszewski

      Version of Record online: 18 NOV 2009 | DOI: 10.1002/jrs.2526

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      The effect of particle size on the structure and properties of Bi2WO6 was studied by X-ray, TEM, and Raman and IR spectroscopies. The results show that the orthorhombic distortion decreases with decreasing particle size but the ferroelectric properties should be preserved even in very small crystallites (9 nm).

    24. Crystal [RIGHTWARDS ARROW] nematic phase transition in the liquid crystalline system 1-isothiocyanato-4-(trans-4-propylcyclohexyl) benzene (3CHBT) probed by temperature-dependent micro-Raman study and DFT calculations (pages 1067–1075)

      K. Vikram, Nicolae Tarcea, S. K. Srivastava, B. P. Asthana, J. Popp and Ranjan K. Singh

      Version of Record online: 30 NOV 2009 | DOI: 10.1002/jrs.2535

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      Temperature-dependent Raman study has been used as a probe to characterize the phase transition and structural changes in the liquid crystalline system 3CHBT. The variation of the peak position of the ∼2178 cm−1 band clearly depicts that the crystal [RIGHTWARDS ARROW] nematic transition is at 43–44 °C. The work reveals the co-existence of parallel and antiparallel dimers in the crystal phase and an additional new dimer in the nematic phase.

    25. Density functional theory calculation and vibrational spectral analysis of 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one (pages 1076–1084)

      M. Amalanathan, I. Hubert Joe and Irena Kostova

      Version of Record online: 13 NOV 2009 | DOI: 10.1002/jrs.2543

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      The FT-IR and FT-Raman spectra of 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one (Warfarin) have been measured and calculated using density functional theory (DFT). The natural bond orbital (NBO) analysis shows the hyperconjugation interaction and the intramolecular hydrogen bonding. The first-order hyperpolarizability is also calculated.

    26. FT-Raman, FT-IR spectra and DFT calculations on monomeric and dimeric structures of 5-fluoro- and 5-chloro-salicylic acid (pages 1085–1097)

      Mehmet Karabacak, Etem Kose and Mustafa Kurt

      Version of Record online: 10 FEB 2010 | DOI: 10.1002/jrs.2551

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      Experimental and theoretical studies on molecular structures of 5-fluoro- and 5-chloro-salicylic acid are presented. The FT-IR (between 4000 and 400 cm−1 region) and FT-Raman (between 4000 and 50 cm−1 region) spectra have been recorded, and the detailed vibrational assignments are reported for the first time. The most stable monomer conformers of compounds were determined and according to these results dimer conformations analyzed with DFT/B3LYP using 6-311++G(d,p) level of theory. The reliable vibrational assignments were made on total energy distribution, calculated with scaled quantum mechanics method.