Journal of Raman Spectroscopy

Cover image for Journal of Raman Spectroscopy

March 2010

Volume 41, Issue 3

Pages 241–359

  1. Research Articles

    1. Top of page
    2. Research Articles
    1. Raman and surface-enhanced Raman spectroscopic studies of the 15-mer DNA thrombin-binding aptamer (pages 241–247)

      Cynthia V. Pagba, Stephen M. Lane and Sebastian Wachsmann-Hogiu

      Version of Record online: 15 SEP 2009 | DOI: 10.1002/jrs.2428

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      The formation of quadruplex structure by the 15-mer thrombin-binding aptamer is detected by Raman spectroscopy. The aptamer exhibits dramatic spectral changes upon binding to silver nanoparticle. These changes were found to be dependent on aptamer concentration.

    2. Raman and SERS study of metoclopramide at different pH values (pages 248–255)

      Nicolae Leopold, Simona Cîntǎ-Pînzaru, László Szabó, Daniela Ileşan, Vasile Chiş, Onuc Cozar and Wolfgang Kiefer

      Version of Record online: 15 SEP 2009 | DOI: 10.1002/jrs.2437

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      Conjugate acid-base forms of the drug metoclopramide were investigated by Raman spectroscopy. The SERS spectra of metoclopramide were recorded in the 3-11 pH range, even in spite of its low solubility at basic pH values. By monitoring several SERS marker bands, the protonated, neutral or the coexistence of both molecular species adsorbed to the colloidal silver particles could be evidenced.

    3. Fiber-optic SERS sensor with optimized geometry: testing and optimization (pages 256–267)

      Andrea Pesapane, Andrea Lucotti and Giuseppe Zerbi

      Version of Record online: 18 SEP 2009 | DOI: 10.1002/jrs.2451

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      A geometry-optimized fiber-optic SERS sensor has been recently developed and built. This class of sensors can be very useful in many applications but their use is strongly hindered by the fact that their reusability is hardly achieved due to the adsorption of the analyte molecules on the SERS-active substrate. Different substrates have been tested in order to verify the sensor reusability. Finally we have successfully tested the sensor with some molecules cited in EFSA (European Food Safety Authority) and FDA (Food and Drug Administration) reports as molecules for which new detection methods are necessary.

    4. Visible, near-infrared, and ultraviolet laser-excited Raman spectroscopy of the monocytes/macrophages (U937) cells (pages 268–274)

      Pavel V. Zinin, Anupam Misra, Lori Kamemoto, Qigui Yu, Ningjie Hu and Shiv K. Sharma

      Version of Record online: 1 SEP 2009 | DOI: 10.1002/jrs.2444

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      Raman spectra of the monocytes have been measured with laser excitation at 532, 785, 830, and 244 nm. It was found that the Raman peak pattern of the monocytes can be easily distinguished from those of HeLa and yeast cells. Figure: micro-Raman image of monocytes mapped with 2940 cm−1 peak with 532-nm excitation. The intensity of the 2940 cm−1 peak is shown in yellow and the scale bar is 8 μm.

    5. In situ Raman microscopy applied to large Central Asian paintings (pages 275–284)

      Richard R. Ernst

      Version of Record online: 25 SEP 2009 | DOI: 10.1002/jrs.2443

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      A Raman microscope is mounted on a mobile gantry for the in situ analysis of pigments in large paintings. The use of the set-up is exemplified by studies of ancient thangka paintings from Buriatia and Tibet. Special emphasis is put on the occurrence of the three arsenic sulfide pigments orpiment, realgar, and pararealgar.

    6. Vibrational spectroscopy and crystal structure analysis of two polymorphs of the di-amino acid peptide cyclo(L-Glu-L-Glu) (pages 288–302)

      Andrew P. Mendham, Rex A. Palmer, Brian S. Potter, Trevor J. Dines, Martin J. Snowden, Robert Withnall and Babur Z. Chowdhry

      Version of Record online: 6 OCT 2009 | DOI: 10.1002/jrs.2467

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      Experimental off-resonance (deuterated/non-deuterated, solid/aqueous states), and crystal polarisation Raman, FT-IR (solid), as well as X-ray crystallographic data are presented for two polymorphs of the cis amide peptide cyclo(L-Glu-L-Glu). DFT calculations (B3-LYP/cc-pVDZ) and normal coordinate analyses were used to obtain the energy-minimised, geometry optimised gas-phase structure and assign vibrational bands, respectively

    7. Raman and infrared spectra, conformational stability, ab initio calculations and vibrational assignment of dimethylsilylisocyanate (pages 303–309)

      Gamil A. Guirgis, Sarah Xiaohua Zhou and James R. Durig

      Version of Record online: 1 SEP 2009 | DOI: 10.1002/jrs.2423

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      The Raman and/or infrared spectra of gaseous, liquid and solid dimethylsilylisocyanate have been recorded. The MP2(full) calculations have been used to support the vibrational assignment. The low wavenumber Raman spectrum of the gas with a significant number of Q-branches for the SiNC(O) bend is consistent with an essentially linear SiNCO moiety. This result is at variance with the conclusion from the electron diffraction study that the heavy atom skeleton was bent with an angle of 152(5)° with one stable cis conformer.

    8. Manifestation of conical intersections in resonance Raman intensities (pages 310–319)

      Praveen D. Chowdary and Siva Umapathy

      Version of Record online: 9 SEP 2009 | DOI: 10.1002/jrs.2442

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      This paper deals with the manifestations of conical intersections in the resonance Raman intensities. Time-dependent theory for vibronically coupled states is employed for the calculation and analysis of Raman excitation profiles (REPs).

    9. Raman spectroscopic studies of vibrational relaxation and non-coincidence effect in substituted benzaldehyde binary mixtures (pages 320–324)

      V. Ramakrishnan, A. Sarua, M. Kuball and A. Fathima Abdullah

      Version of Record online: 15 SEP 2009 | DOI: 10.1002/jrs.2446

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      The molecular interaction in the binary mixture of 3-phenoxybenzaldhyde (3Phbz) and 4-ethoxybenzaldehyde (4Etob) was analysed in four different solvents. The concentration dependence of the vibrational relaxation of the C[DOUBLE BOND]O stretching band of 3Phbz in different solvents was investigated.

    10. Raman spectroscopic study of the arsenite minerals leiteite ZnAs2O4, reinerite Zn3(AsO3)2 and cafarsite Ca5(Ti,Fe,Mn)7(AsO3)12·4H2O (pages 325–328)

      Ray L. Frost and Silmarilly Bahfenne

      Version of Record online: 8 MAY 2009 | DOI: 10.1002/jrs.2325

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      The selected arsenite minerals leiteite and reinerite have been studied by Raman spectroscopy. DFT calculations enabled the position of AsO22− symmetric stretching mode at 839 cm−1, the antisymmetric stretching mode at 813 cm−1 and the deformation mode at 449 cm−1 to be calculated.

    11. Raman spectroscopic study of the mineral finnemanite Pb5(As3+O3)3Cl (pages 329–333)

      Silmarilly Bahfenne and Ray L. Frost

      Version of Record online: 10 JUL 2009 | DOI: 10.1002/jrs.2351

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      The arsenite minerals finnemanite Pb5(As3+ O3)3Cl is black in appearance and has been studied by Raman spectroscopy. The Raman spectra are related to the mineral structure. DFT calculations support the band assignments.

    12. A complete Raman mapping of phase transitions in Si under indentation (pages 334–339)

      C. R. Das, H. C. Hsu, S. Dhara, A. K. Bhaduri, B. Raj, L. C. Chen, K. H. Chen, S. K. Albert, A. Ray and Y. Tzeng

      Version of Record online: 1 SEP 2009 | DOI: 10.1002/jrs.2430

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      Crystalline substrates for both Si(100) and Si(111) are studied for pressure-induced phase transformation under indentation using a Berkovich tip. The Raman line, as well as the area mapping, is used for locating the phases in the indented region with a major finding that the distribution of amorphous phase in the indented region deviates from the conventional wisdom of being in the central region alone. Calculation of pressure contours in the indented region is used for understanding the phase distribution.

    13. Insights into phase stability of anhydrous/hydrate systems: a Raman-based methodology (pages 340–349)

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

      Version of Record online: 9 SEP 2009 | DOI: 10.1002/jrs.2453

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      A Raman spectroscopy methodology that allows a successful quantitative evaluation of the solid-state hydration and dehydration processes is presented. All the steps required for a reliable evaluation are illustrated for caffeine. This methodology is based on the structural differences observed in most of hydrate/anhydrous systems as a result of the changes in intermolecular contacts. The different spectral Raman features (peak positions and intensities) observed in the spectra of distinct solid-state forms are the key factors that allow monitoring the process during the phase transition.

    14. Titanium dioxide synthesized using titanium chloride: size effect study using Raman spectroscopy and photoluminescence (pages 350–355)

      Sanjeev K. Gupta, Rucha Desai, Prafulla K. Jha, Satyaprakash Sahoo and D. Kirin

      Version of Record online: 15 SEP 2009 | DOI: 10.1002/jrs.2427

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      Titanium dioxide synthesized using titanium chloride and particle size effects are studied. The Raman and photoluminescence spectra confirm the anatase structure of TiO2 nanocrystals. A modified phonon confinement model incorporating particle size distribution function and averaged dispersion curves for the most dispersive phonon branch (Γ–X direction) is used to interpret the size effect in Raman spectra. The obtained Raman peak shift and full width at half-maximum agree well with the experimental data. Our observations suggest that phonon confinement effects are responsible for the significant shift and broadening for the Raman peaks.

    15. Raman spectroscopy of topiramate under high pressure conditions (pages 356–359)

      Diniz M. Sena Jr, Paulo T. C. Freire, Josué M. Filho and Francisco E. A. Melo

      Version of Record online: 1 SEP 2009 | DOI: 10.1002/jrs.2441

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      Raman spectra of topiramate were recorded under pressures up to 10.8 GPa, in search of a possible polymorph. Structural changes are observed, suggesting possible amorphization. Vibrational mode wavenumber displacements are discussed, the largest displacements being related to C[BOND]H stretching.