Journal of Raman Spectroscopy

Cover image for Journal of Raman Spectroscopy

December 2009

Volume 40, Issue 12

Pages 1703–2192

  1. Editorials

    1. Top of page
    2. Editorials
    3. Reviews
    4. Research Articles
    1. You have free access to this content
      Editorial (page 1703)

      Wolfgang Kiefer

      Version of Record online: 15 DEC 2009 | DOI: 10.1002/jrs.2589

  2. Reviews

    1. Top of page
    2. Editorials
    3. Reviews
    4. Research Articles
    1. Calculation of off-resonance Raman scattering intensities with parametric models (pages 1704–1719)

      Daniel Bougeard and Konstantin S. Smirnov

      Version of Record online: 20 NOV 2009 | DOI: 10.1002/jrs.2527

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      Parametric models can be a powerful means of modeling the Raman spectra of different classes of materials. Such calculations would be of significant help for both prediction and interpretation of the spectrocopic data of complex systems. The review discusses parametric models for the Raman intensity calculations with a particular emphasis on the bond polarizability model, its parameters and their transferability.

    2. Multivariate data analysis for Raman spectroscopic imaging (pages 1720–1725)

      Hideyuki Shinzawa, Kimie Awa, Wataru Kanematsu and Yukihiro Ozaki

      Version of Record online: 27 OCT 2009 | DOI: 10.1002/jrs.2525

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      Multivariate analysis techniques for Raman imaging are outlined. The distributions of chemical components within tablets are revealed by factor analytic techniques. The information derived from the data analysis brings useful insight into building a mechanistic model for understanding complex phenomena studied by Raman imaging.

    3. Computational prediction of vibrational spectra of normal and modified DNA nucleobases (pages 1726–1748)

      Marudachalam Shanmugasundaram and Mrinalini Puranik

      Version of Record online: 11 NOV 2009 | DOI: 10.1002/jrs.2533

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      A review of performance of quantum computational methods is made in the prediction of purines and pyrimidine wavenumbers with a focus on density functional theoretical methods. B3LYP emerges as the functional of choice and predicts correct trends even with modest basis sets. Going ahead, taking solvent environment into account will be needed for improvement.

    4. Two-dimensional correlation Raman spectroscopy for characterizing protein structure and dynamics (pages 1749–1758)

      Victor A. Shashilov and Igor K. Lednev

      Version of Record online: 20 NOV 2009 | DOI: 10.1002/jrs.2544

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      Two-dimensional correlation spectroscopy (2DCoS) has become a popular analytical tool applicable to a broad range of science problems. This review article provides a critical survey of recent protein studies using the 2DCoS Raman approach. Common misconceptions and potential pitfalls in the interpretation of 2D correlation data are also analyzed, and how some of the ‘artifacts’ of the 2DCoS approach in the reality turn into the strength of the method is demonstrated.

    5. A comprehensive study of classification methods for medical diagnosis (pages 1759–1765)

      Thomas Bocklitz, Melanie Putsche, Carsten Stüber, Josef Käs, Axel Niendorf, Petra Rösch and Jürgen Popp

      Version of Record online: 24 NOV 2009 | DOI: 10.1002/jrs.2529

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      A cancerous cell line and a benign cell line were investigated by Raman spectroscopy. Applying supervised classification methods enabled a diagnosis routine with 99.11% acuracy. Special care was taken on the evaluation of the classification model in order to ensure an identification ability of the model. As a side effect it was possible to map the DNA/RNA distribution in the Raman images.

    6. Recent advances in linear and non-linear Raman spectroscopy. Part III (pages 1766–1779)

      W. Kiefer

      Version of Record online: 30 NOV 2009 | DOI: 10.1002/jrs.2555

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      A review is presented on important developments published within the Journal of Raman Spectroscopy during 2008. This third overview again highlights advances in the field of research, provides readers of JRS with introductions to developments within the various sub-fields of Raman spectroscopy and reflects the trends of research of the Raman community.

  3. Research Articles

    1. Top of page
    2. Editorials
    3. Reviews
    4. Research Articles
    1. Molecular structural analysis of noncarious cervical sclerotic dentin using Raman spectroscopy (pages 1780–1785)

      Changqi Xu, Kunal Karan, Xiaomei Yao and Yong Wang

      Version of Record online: 11 MAY 2009 | DOI: 10.1002/jrs.2320

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      Molecular structure of the sclerotic dentin in noncarious cervical lesions (NCCLs) including both the inorganic phase and organic phase has been investigated using Raman spectroscopy. It has been found that NCCL sclerotic dentin is hypermineralized with the mineral/matrix ratios 2–3 times higher than those of normal dentin, which is caused by both the increase of mineral content and decrease of organic matrix (collagen) content in the sclerotic dentin.

    2. Raman spectroscopic study of the uranyl mineral metauranospinite Ca[(UO2)(AsO4)]2·8H2O (pages 1786–1790)

      Jiří Čejka, Jiří Sejkora, Ray L. Frost and Eloise C. Keeffe

      Version of Record online: 6 MAR 2009 | DOI: 10.1002/jrs.2242

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      Raman spectra of metauranospinite complemented with infrared spectra were studied. Observed bands were assigned to the stretching and bending vibrations of (UO2)2+ and (AsO4)3− units and of water molecules. U[BOND]O bond lengths in uranyl and O[BOND]H···O hydrogen bond lengths were calculated from the Raman and infrared spectra.

    3. Vibrational properties of graphene and graphene layers (pages 1791–1796)

      Hui Wang, Yufang Wang, Xuewei Cao, Min Feng and Guoxiang Lan

      Version of Record online: 1 JUN 2009 | DOI: 10.1002/jrs.2321

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      The number of Raman- and infrared-active modes of graphene and graphene layers is given. Wavenumbers of optically active modes are theoretically investigated as a function of number of layers within fifth-nearest-neighbor force-constant approach. The calculated results reproduce well the experimental data and clearly give the relation that ωG = 1581.6 + 11/(1 + n1.6).

    4. Spectroscopy properties of the amide group in valpromide and some derivatives with antiepileptic activity (pages 1797–1809)

      Nieves C. Comelli, Néstor E. Massa, Eduardo A. Castro and Alicia H. Jubert

      Version of Record online: 10 JUL 2009 | DOI: 10.1002/jrs.2322

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      Infrared spectra at 300 and 77 K and Raman spectra at 300 K of the valpromide (Vpd), N-substituted derivatives: N-ethylvalpromide (Etvpd), N-isopropylvalpromide (Ipvpd) and the N,N-disubstituted derivative: N,N-dimethylvalpromide (Dmvpd) with antiepileptic activity have been measured and analyzed with results derived from computational chemistry calculations. In agreement with theoretical predictions, experimental data indicate that while in the Etvpd, Dmvpd and Ipvpd there are four different conformational co-existing components Etvpd: TTCG+, TCCG, TTTC, G+G+C G+; Dmvpd: TTCC, GTTA+, G+ATC, G+AC A+; Ipvpd: TTCT, TCCT, TCCC, GTTT, in the Vpd there are only three distinct stable conformations of C1 symmetry group: TTC, TCT, G+G+T.

    5. FT-IR, FT-Raman and SERS spectra of anilinium sulfate (pages 1810–1815)

      P. L. Anto, R. J. Anto, H. T. Varghese, C. Y. Panicker, D. Philip and A. G. Brolo

      Version of Record online: 1 JUN 2009 | DOI: 10.1002/jrs.2323

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      FT-Raman and FT-IR spectra of anilinium sulfate were recorded and analyzed. The surface-enhanced Raman scattering was recorded from a silver electrode. The vibrational wavenumbers of the title compound have been computed using the HF/6-31G* basis and compared with the experimental data. The presence of amino and sulfate group vibrations in the SERS spectrum reveal the interaction between amino and sulfate groups with the silver surface.

    6. Raman spectroscopic study of the uranyl mineral pseudojohannite Cu6.5[(UO2)4O4(SO4)2]2(OH)5·25H2O (pages 1816–1821)

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

      Version of Record online: 31 MAR 2009 | DOI: 10.1002/jrs.2268

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      Raman spectra of pseudojohannite were studied and related to the mineral structure. Observed bands were assigned to the stretching and bending vibrations of (UO2)2+ and (SO4)2− units and of water molecules.

    7. First order molecular hyperpolarizabilities and intramolecular charge transfer from the vibrational spectra of NLO material: ethyl-3-(3, 4-dihydroxyphenyl)-2-propenoate (pages 1822–1830)

      V. Bena Jothy, D. Sajan, C. Ravikumar, I. Němec, Chun-Nian Xia, V. K. Rastogi and I. Hubert Joe

      Version of Record online: 10 AUG 2009 | DOI: 10.1002/jrs.2326

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      Vibrational spectroscopic studies and calculations using density functional theory allowed the assignment of a number of normal modes of NLO crystal ethyl-3-(3, 4-dihydroxyphenyl)-2-propenoate. The nonlinear optical response was measured experimentally.

    8. Photopolymerization in water of diacetylenes chemisorbed onto noble metal nanoparticles: a spectroscopic study (pages 1831–1837)

      Corinna Raimondo, Marina Alloisio, Anna Demartini, Carla Cuniberti, Giovanna Dellepiane, Sushilkumar A. Jadhav, Giovanni Petrillo, Emilia Giorgetti, Cristina Gellini and Maurizio Muniz-Miranda

      Version of Record online: 5 AUG 2009 | DOI: 10.1002/jrs.2327

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      The photopolymerization in water of a carboxy-ended diacetylene chemisorbed onto gold and silver nanoparticles through the COOH group has been investigated by means of spectroscopic techniques. Raman spectra provided the more detailed information about the polymer form and the preferred conformation of the alkyl side chains.

    9. pH-dependent surface-enhanced Raman scattering observation of sulfanilamide on the silver surface (pages 1838–1843)

      Xuan Zhu, Na Wang, Rui Zhang, Wei Song, Yiping Sun, Guoping Duan, Wen Ding, Zongrang Zhang and Haifeng Yang

      Version of Record online: 8 MAY 2009 | DOI: 10.1002/jrs.2330

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      The surface-enhanced Raman scattering technique explores sulfanilamide monolayers on the silver surface formed under different pH values. Spectral assignments were conducted based on BLYP/6-311G calculations. The fully protonated sulfanilamide on the surface adopted the direct adsorption of N13H2, leading to benzene ring perpendicular and N7H2 and S10O2 near the surface, while the completely deprotonated sulfanilamide attached on the surface via N7H2 with N13H2 and S10O2 away from the surface.

    10. Raman scattering investigation of selenomethionine replacement in protein SOUL crystals (pages 1844–1848)

      B. Rossi, G. Mariotto, E. Ambrosi and H. L. Monaco

      Version of Record online: 27 MAY 2009 | DOI: 10.1002/jrs.2331

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      The vibrational properties of wild-type (b) and selenomethionine (SeMet) substituted (a) protein SOUL crystals have been investigated by Raman spectroscopy. The experimental Raman spectra of pure methionine (Met) and SeMet have been acquired and compared with the Raman intensities computed using ab initio calculations, in order to assign some Raman peaks identified as reliable markers revealing the replacement of Met with SeMet in SOUL protein. A quantitative evaluation of relative amount of SeMet replacement in the crystals of protein SOUL was achieved.

    11. Measuring stresses in thin metal films by means of Raman microscopy using silicon as a strain gage material (pages 1849–1857)

      Thomas Wermelinger, Christophe Charpentier, Müge Deniz Yüksek and Ralph Spolenak

      Version of Record online: 26 MAY 2009 | DOI: 10.1002/jrs.2332

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      A method for indirect Raman microspectroscopy to measure stresses with a lateral resolution in the submicrometer range at a laboratory scale is proposed. The method encompasses the crystallization of an amorphous silicon layer by local laser annealing and its subsequent usage as a strain gage. Stresses in an aluminum thin film were determined as a function of temperature. In addition to the average stress, the stress distribution could be monitored.

    12. Ageing of calcium silicate cements for endodontic use in simulated body fluids: a micro-Raman study (pages 1858–1866)

      Paola Taddei, Anna Tinti, Maria Giovanna Gandolfi, Piermaria Luigi Rossi and Carlo Prati

      Version of Record online: 1 JUN 2009 | DOI: 10.1002/jrs.2333

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      Micro-Raman spectroscopy was used to investigate the hydration rate and bioactivity properties of a calcium silicate cement (wTC) and a phosphate-doped cement (wTC-TCP) in DPBS and HBSS solutions, at 37 °C. The latter showed a higher bioactivity in both media, suggesting that the phosphate dopant can act as nucleation agent accelerating the kinetics of apatite formation.

    13. Temperature-depending Raman line-shift of silicon carbide (pages 1867–1874)

      Michael Bauer, Alexander M. Gigler, Andreas J. Huber, Rainer Hillenbrand and Robert W. Stark

      Version of Record online: 11 MAY 2009 | DOI: 10.1002/jrs.2334

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      The temperature-induced line-shift of individual Raman lines in silicon carbide (SiC) was characterized in the temperature range of 3 to 112°C. The line-shift is linear with temperature and also depends on the scattering phonon wavenumber. Thermal calibration factors for various Raman lines in SiC are reported for application in the spectroscopic device characterization.

    14. Application of portable Raman spectroscopy and benchtop spatially offset Raman spectroscopy to interrogate concealed biomaterials (pages 1875–1880)

      Michael D. Hargreaves, Neil A. Macleod, Victoria L. Brewster, Tasnim Munshi, Howell G. M. Edwards and Pavel Matousek

      Version of Record online: 10 JUL 2009 | DOI: 10.1002/jrs.2335

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      In this paper, we demonstrate the ability of portable Raman spectroscopy and spatially offset Raman spectroscopy (SORS) to rapidly identify real and fake ivory samples. Application of the SORS technique allows the interrogation of biomaterial samples through materials in which conventional Raman spectroscopic instrumentation cannot penetrate.

    15. The mechanism of the recrystallization process in epitaxial GaN under dynamic stress field: atomistic origin of planar defect formation (pages 1881–1884)

      C. R. Das, S. Dhara, H. C. Hsu, L. C. Chen, Y. R. Jeng, A. K. Bhaduri, Baldev Raj, K. H. Chen and S. K. Albert

      Version of Record online: 12 JUN 2009 | DOI: 10.1002/jrs.2336

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      The mechanism of recrystallization in epitaxial GaN film, introduced by indentation technique, is probed by lattice dynamic studies using Raman spectroscopy. ‘Pop-in’ bursts in loading lines indicate nucleation of dislocations and climb of dislocations, setting in plastic motion of lattice atoms under stress field for the initiation of the recrystallization process. A planar defect migration mechanism that evolves with vacancy migration is considered as the rate-limiting factor for the dislocation dynamics initiating the recrystallization process in GaN.

    16. Structural role of polyethylene glycol in the formation of anatase nanocrystalline titania at low temperature (pages 1885–1894)

      Srinivasan Priya, Subramanian Balaji, Yahia Djaoued and Jacques Robichaud

      Version of Record online: 26 MAY 2009 | DOI: 10.1002/jrs.2337

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      Synthesis of Ti-PEG polymers and their transformation to nanocrystalline anatase TiO2 at low temperature. This work presents (1) the chemical reactivity of PEG with Ti(OnBu)4, (2) the isolation and identification of the titanium–PEG hybrid materials and (3) the mechanistic aspects involved in the formation of anatase NC-TiO2

    17. Quantitative Raman spectroscopy: speciation of cesium silicate glasses (pages 1895–1901)

      Wim J. Malfait

      Version of Record online: 27 MAY 2009 | DOI: 10.1002/jrs.2338

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      The Qn speciation of binary cesium silicate glasses was studied by Raman spectroscopy. A method to extract the equilibrium constant from a set of Raman spectra is presented and the algorithm is given (Supplementary Information).

    18. High-resolution Brillouin scattering and heat capacity studies of bis(guanidinium)zirconium bis(nitrilotriacetate)hydrate, [C(NH2)3]2Zr[N(CH2COO)3]2·H2O (pages 1902–1906)

      M. Mączka, A. A. Kaminskii, J. Hanuza and S. Kojima

      Version of Record online: 2 JUN 2009 | DOI: 10.1002/jrs.2339

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      Brillouin scattering and heat capacity studies of bis(guanidinium)zirconium bis(nitrilotriacetate) hydrate were performed. The analysis of the acoustic anomalies revealed that the most pronounced anomalies at 290 K correspond to a second-order, displacive, cell-multiplying phase transition.

    19. Raman spectroscopic study of the antimonate mineral brandholzite Mg[Sb2(OH)12]·6H2O (pages 1907–1910)

      Ray L. Frost, Jiří Čejka, Jiří Sejkora, Daniel Ozdín, Silmarilly Bahfenne and Eloise C. Keeffe

      Version of Record online: 31 MAR 2009 | DOI: 10.1002/jrs.2271

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      Raman spectra of brandholzite Mg[Sb(OH)6]·6H2O were studied, complemented with infrared spectra, and related to the structure of the mineral. Observed Raman and infrared bands are connected with O-H···O hydrogen bonds and their lengths 2.72, 2.79, 2.86, 2.88 and 3.0 Å (Raman) and 2.73, 2.83 and 3.07 Å (infrared).

    20. Pigment identification and decoration analysis of a 5th century Chinese lacquer painting screen: a micro-Raman and FTIR study (pages 1911–1918)

      Tao Li, Yun-Feng Xie, Yi-Min Yang, Chang-Sui Wang, Xiao-Yang Fang, Ji-Long Shi and Qiu-Ju He

      Version of Record online: 10 JUL 2009 | DOI: 10.1002/jrs.2340

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      The combined use of micro-Raman, FTIR, WDXRF, and microscopic examination enables us to investigate and determine pigments and decoration applied to a wood-based lacquer painting screen from the Tomb of Si-ma Jin-long, Shanxi Province, central China, made by Chinese craftsmen in the 5th century. Four major colors are successfully identified by spectroscopic analyses; besides, a preliminary discussion of the decoration is also presented.

    21. Conformational stability from Raman spectra, r0 structural parameters, and vibrational assignment of methylcyclohexane (pages 1919–1930)

      James R. Durig, Rachel M. Ward, Gamil A. Guirgis and Todor K. Gounev

      Version of Record online: 12 JUN 2009 | DOI: 10.1002/jrs.2341

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      Raman spectra of the liquid and solid methylcyclohexane and the infrared spectra of the gas and solid methylcyclohexane have been recorded, and the observed vibrational wavenumbers, depolarization ratios, and their intensities have been measured and compared with the corresponding predicted values and a full vibrational assignment has been made. The average ab initio predicted differences in energy between the more stable equatorial form and the less stable axial conformer are compared with a temperature-dependent study of the Raman liquid.

    22. Connection among Raman wavenumbers, bond length alternation and energy gap in polyynes (pages 1931–1934)

      Alberto Milani, Matteo Tommasini and Giuseppe Zerbi

      Version of Record online: 29 MAY 2009 | DOI: 10.1002/jrs.2342

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      The effects of the electron-phonon coupling and π-electron confinement in linear carbon chains are interpreted on the basis of Raman wavenumbers, bond length alternation and electronic gap. The correlations among these quantities are shown on the basis of a tight-binding model. An intepration of experimental data and insights on the physical properties of polyynes are presented.

    23. The analysis of pH-dependent protonated conformers of 1-hydroxyethylidene-1,1-diphosphonic acid by means of FT-Raman spectroscopy, multivariate curve resolution and DFT modelling (pages 1935–1941)

      Werner Barnard, Sylvia O. Paul, Petrus H. van Rooyen and Ignacy Cukrowski

      Version of Record online: 27 MAY 2009 | DOI: 10.1002/jrs.2343

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      Using DFT modelling and multivariate curve resolution, pure component Raman spectra of the various protonated forms of HEDP were obtained and assigned. Evidence for strong hydrogen bonding at low pH in solution was also observed in the data set.

    24. Direct visual evidence for chemical mechanisms of SERRS via charge transfer in Au20–pyrazine–Au20 junction (pages 1942–1948)

      Mengtao Sun, Zhipeng Li, Yajun Liu and Hongxing Xu

      Version of Record online: 2 JUN 2009 | DOI: 10.1002/jrs.2344

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      We provide direct visual evidence for chemical enhancement of surface-enhanced resonance Raman scattering via charge transfer at the Au20–pyrazine–Au20 junction. Charge difference densities reveal visually that there are five kinds of charge transfer.

    25. Raman spectroscopy of copper nanoparticle-containing glass matrices: ancient red stained-glass windows (pages 1949–1955)

      Philippe Colomban, Aurélie Tournié and Paola Ricciardi

      Version of Record online: 29 MAY 2009 | DOI: 10.1002/jrs.2345

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      The colour of red flashed medieval stained glasses and of their 19th century copies is obtained exploiting the surface plasmon resonance of copper nanoparticles. The comparison of their Raman signatures for different laser excitations in the light of previous model materials offers a way to retrieve some information on their production technology.

    26. Hydrogen bonding in nitrofurantoin polymorphs: a computation-assisted spectroscopic study (pages 1956–1965)

      Mariana Sardo, Ana M. Amado and Paulo J. A. Ribeiro-Claro

      Version of Record online: 29 MAY 2009 | DOI: 10.1002/jrs.2346

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      The complete assignment of the vibrational spectra of complex molecular crystals can be achieved by summing up pair wise interactions, as illustrated for nitrofurantoin anhydrous polymorphs.

    27. A study on red lead degradation in a medieval manuscript Lorvão Apocalypse (1189) (pages 1966–1973)

      Catarina Miguel, Ana Claro, António Pereira Gonçalves, Vânia S. F. Muralha and Maria João Melo

      Version of Record online: 12 JUN 2009 | DOI: 10.1002/jrs.2350

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      The mechanisms of red lead degradation in a medieval Portuguese manuscript, Lorvão Apocalypse (1189), were studied by µ-Raman and µ-X-ray diffraction, and identified unequivocally, galena (PbS) as the degradation product of red lead. The presence of orpiment and its influence on the degradation mechanism was assessed.

    28. You have free access to this content
      Comparison of near infrared laser excitation wavelengths and its influence on the interrogation of seized drugs-of-abuse by Raman spectroscopy (pages 1974–1983)

      Michael D. Hargreaves, Andrew D. Burnett, Tasnim Munshi, John E. Cunningham, Edmund H. Linfield, A. Giles Davies and Howell G. M. Edwards

      Version of Record online: 24 JUL 2009 | DOI: 10.1002/jrs.2352

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      The laser excitation wavelength is an important parameter in obtaining Raman spectra from drugs-of-abuse. This article compares the effect of near infrared wavelengths, 785 nm, using both benchtop and portable instrumentation and benchtop 1064 nm on the Raman spectra of seized drugs-of-abuse.

    29. Surface enhanced Raman scattering of trans-p-coumaric and syringic acids (pages 1984–1988)

      R. E. Clavijo, D. J. Ross and R. F. Aroca

      Version of Record online: 10 JUL 2009 | DOI: 10.1002/jrs.2353

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      The SERS spectra of syringic and trans-coumaric acid chemically adsorbed onto silver colloids are reported. The formation of the silver complex at the nanostructure surface is supported by the results of density functional theory (DFT) calculations for the salts.

    30. Identification of species formed after pyridine adsorption on iron, cobalt, nickel and silver electrodes by SERS and theoretical calculations (pages 1989–1995)

      Gustavo F. S. Andrade and Marcia L. A. Temperini

      Version of Record online: 15 JUL 2009 | DOI: 10.1002/jrs.2354

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      The experimental SERS spectra of pyridine on several metallic surfaces were compared to the transition metal complexes normal Raman and to the calculated Raman spectra of model clusters M4(py) and M4(α-pyridil), for M = Ag, Fe, Co or Ni. The complexes and calculated M4(py) spectra are similar to the experimental SERS spectra, confirming the molecular adsorption of pyridine on the surface of the metallic electrodes, excluding the formation of adsorbed α-pyridil species.

    31. Raman spectroscopy as a potential method for the detection of extremely halophilic archaea embedded in halite in terrestrial and possibly extraterrestrial samples (pages 1996–2003)

      Sergiu Fendrihan, Maurizio Musso and Helga Stan-Lotter

      Version of Record online: 10 JUL 2009 | DOI: 10.1002/jrs.2357

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      Nine different extremely halophilic archaeal strains, which had been embedded in laboratory-made halite crystals in order to simulate evaporitic conditions, have been measured by FT-Raman spectroscopy at 1064 nm and dispersive micro Raman spectroscopy at 514.5 nm. The spectra showed prominent peaks at 1507, 1152 and 1002 cm−1 which are attributed to haloarchaeal C50 carotenoid compounds (mainly bacterioruberins).

    32. Adsorption study of 4-MBA on TiO2 nanoparticles by surface-enhanced Raman spectroscopy (pages 2004–2008)

      Libin Yang, Xin Jiang, Weidong Ruan, Bing Zhao, Weiqing Xu and John R. Lombardi

      Version of Record online: 10 JUL 2009 | DOI: 10.1002/jrs.2358

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      Adsorption for 4-MBA molecules on TiO2 NPs was studied mostly by SERS, as well as UV-vis, at different pH values as well as under different temperatures and concentrations. The results show that the 4-MBA are bonded to the TiO2 simultaneously through the sulfur atoms and COO groups at neutral or alkaline pH, however, simply through the sulfur atom at acidic pH. The 4-MBA possess high adsorptive stability on TiO2 at comparatively high temperature (150 °C), and concentration-dependent SERS experiments show that the saturated concentration for 4-MBA adsorbed on TiO2 is about 10−3 M in natural case (pH = 6).

    33. Raman spectroscopy and security applications: the detection of explosives and precursors on clothing (pages 2009–2014)

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

      Version of Record online: 3 JUL 2009 | DOI: 10.1002/jrs.2360

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      Confocal Raman microscopy has been applied to the detection of explosives and their precursors in situ on undyed natural and synthetic fibres as well as coloured textiles. Despite the presence of spectral bands arising from the natural and synthetic polymers and dyed textiles, the explosive substances could be identified by their characteristic Raman bands. Raman spectra of the explosives on clothing were readily obtained without sample preparation and with no alteration of the evidential material.

    34. Raman polarization studies of highly oriented organic thin films (pages 2015–2022)

      V. Presser, B.-E. Schuster, M. B. Casu, U. Heinemeyer, F. Schreiber, K. G. Nickel and T. Chassé

      Version of Record online: 10 JUL 2009 | DOI: 10.1002/jrs.2361

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      Polarized Raman spectroscopy is a powerful tool to investigate the structure of thin organic films. In the present study, diindenoperylene (DIP) thin films on (1 × 1)-rutile(110) were prepared via organic molecular beam deposition (OMBD). As a result, the coexistence of at least two DIP film structures is indicated because of the contribution of two Raman modes. Polarized Raman spectra used to characterize the actual orientation showed that the DIP molecules are predominantly present in the so-called σ-configuration (i.e. upright standing).

    35. IR, Raman and SERS spectra of ethyl salicylate (pages 2023–2030)

      C. Yohannan Panicker, Hema Tresa Varghese and L. Ushakumary

      Version of Record online: 10 JUL 2009 | DOI: 10.1002/jrs.2363

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      IR, Raman and SERS spectra of ethyl salicylate were recorded and analyzed. The vibrational wavenumbers of the title compound have been computed using the HF/6-31G* basis and compared with the experimental data. SERS studies suggest a flat orientation of the molecule at the metal surface. The presence of methyl modes in the SERS spectrum indicates the nearness of the methyl group to the metal surface.

    36. Spectroscopic investigation of modern pigments on purportedly medieval miniatures by the ‘Spanish Forger’ (pages 2031–2036)

      Lucia Burgio, Robin J. H. Clark and Richard R. Hark

      Version of Record online: 17 JUL 2009 | DOI: 10.1002/jrs.2364

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      Five miniatures by the so-called ‘Spanish Forger’, originally believed to be authentic medieval miniatures, were analysed by Raman microscopy and X-ray fluorescence. Many modern and synthetic pigments were identified along with traditional ones, a result which provides a firm scientific basis for believing that the miniatures are forgeries.

    37. Surface-enhanced Raman scattering study of monolayers formed from mixtures of 4–mercaptobenzoic acid and various aromatic mercapto-derivative bases (pages 2037–2043)

      Andrzej Kudelski

      Version of Record online: 20 JUL 2009 | DOI: 10.1002/jrs.2367

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      The composition of monolayers formed on silver from mixtures of 4-mercaptobenzoic acid (MBA) and four model aromatic thiols with strong base properties was analysed. Our investigations showed that among studied aromatic bases 4,6-diamino-2-mercaptopyrimidine is the most promising candidate for the formation of mixed monolayers with MBA.

    38. Surface optical phonon modes in ternary aligned crystalline InGaN/GaN multi-quantum-well nanopillar arrays (pages 2044–2049)

      Shang-En Wu, S. Dhara, Tao-Hung Hsueh, Yi-Feng Lai, Cheng-Yu Wang and Chuan-Pu Liu

      Version of Record online: 20 JUL 2009 | DOI: 10.1002/jrs.2369

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      The optical properties of focused ion beam-engraved, perfectly aligned and spatially controlled multi-quantum-well (MQW) InGaN/GaN nanopillars were investigated. Crystalline MQW nanopillars with a diameter of 30–95 nm and high aspect ratios (7:1–16:1) showed a maximum of three-fold enhancement in emission intensity per unit active area. A light-emitting contour map of Taiwan is drawn with a nanopillar structure to demonstrate the site control of the technique adopted in the present study. Raman scattering studies were used to characterize the newly created surfaces.

    39. Vibrational spectra of lead(II) oxalate (pages 2050–2052)

      Nancy Mancilla, Maria C. D'Antonio, Ana C. González-Baró and Enrique J. Baran

      Version of Record online: 17 AUG 2009 | DOI: 10.1002/jrs.2370

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      The infrared and Raman spectra of anhydrous lead oxalate (PbC2O4) were recorded and are discussed on the basis of its structural peculiarities and by comparison with the spectra of other metallic oxalates.

    40. Gas-phase structure and new vibrational study of methyl trifluoroacetate (CF3C(O)OCH3) (pages 2053–2062)

      María E. Defonsi Lestard, María E. Tuttolomondo, Eduardo L. Varetti, Derek A. Wann, Heather E. Robertson, David W. H. Rankin and Aida Ben Altabef

      Version of Record online: 31 JUL 2009 | DOI: 10.1002/jrs.2371

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      The molecular structure of methyl trifluoroacetate (CF3C(O)OCH3) has been determined in the gas phase from electron-diffraction data supplemented by ab initio (MP2) and DFT calculations using different basis sets. Experimental data revealed an anti conformation with a dihedral angle θ(CCOC) = 180°. The preference for the anti conformation was studied using the total energy scheme and the natural bond orbital (NBO) partition scheme.

    41. Use of micro-Raman spectroscopy to study reaction kinetics in blended white cement pastes containing metakaolin (pages 2063–2068)

      Moisés Frías and Sagrario Martínez-Ramírez

      Version of Record online: 24 JUL 2009 | DOI: 10.1002/jrs.2372

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      Raman spectroscopy opens a new field in studying the kinetics of cement hydration which cannot be detected by traditional techniques of studying cement (XRD, FTIR). For the first time, stratlingite (C2ASH8) and C3ASH6 have been identified by Raman spectroscopy. The 3692 and 531 cm−1 signals and 3639 cm−1, respectively, can be assigned to these hydrated phases formed in MK-blended white cement paste.

    42. Surface-enhanced Raman scattering studies of carbon nanotubes using Ag-core Au-shell nanoparticles (pages 2069–2073)

      G. V. Pavan Kumar

      Version of Record online: 20 JUL 2009 | DOI: 10.1002/jrs.2373

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      Plasmon-tunable Ag-core Au-shell nanoparticles have been used to obtain SERS from single-walled nanotubes (SWNTs). By tuning the plasmon resonance close to the Raman excitation wavelength, we obtain significant enhancement in SERS of SWNTs.

    43. Experimental and theoretical investigation of the apomorphine Raman spectrum (pages 2074–2079)

      A. Lucotti, M. Casella, M. Tommasini, F. Gramatica, E. Di Fabrizio and G. Zerbi

      Version of Record online: 28 JUL 2009 | DOI: 10.1002/jrs.2374

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      Apomorphine (aporphine-10,11-diol) is a non-narcotic derivative of morphine and it is a potent short-acting dopamine agonist at D1 and D2 dopamine receptors, typically used in the treatment of patients with advanced Parkinson's disease. To identify the unknown vibrational spectrum of this compound, apomorphine bare salt and its commercial drug formulation (Apofin) were examined using Raman spectroscopy. Two strong characteristic Raman signals were found that could be used as marker bands: 1589 cm−1 (stretching of the aromatic ring coupled with C[BOND]H in-plane bending) and at 1302 cm−1 (O[BOND]H in-plane bending and CH2 twisting and wagging vibrations).

    44. Experimental and theoretical investigation of vibrational spectra of copper phthalocyanine: polarized single-crystal Raman spectra, isotope effect and DFT calculations (pages 2080–2087)

      Tamara V. Basova, Vitaly G. Kiselev, Britt-Elfriede Schuster, Heiko Peisert and Thomas Chassé

      Version of Record online: 27 JUL 2009 | DOI: 10.1002/jrs.2375

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      The IR- and Raman spectra of copper phthalocyanine as well as isotopic shifts upon 15N substitution in CuPc were investigated. The symmetry of molecular vibrations was determined using polarized Raman spectra of oriented CuPc single crystal. Experimental studies were supported by quantum chemical computations using DFT calculations.

    45. Temperature-dependent Raman scattering in ferroelectric Bi4−xNdxTi3O12(x = 0, 0.5, 0.85) single crystals (pages 2088–2091)

      Kun Liang, Yajun Qi and Chaojing Lu

      Version of Record online: 31 JUL 2009 | DOI: 10.1002/jrs.2376

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      The temperature-dependent Raman spectra of ferroelectric Bi4−xNdxTi3O12 (x = 0, 0.5, 0.85) single crystals were recorded from 100 to 800 K. It was found that there is a critical Nd content x0 between 0.5 and 0.85. A monoclinic distortion of orthorhombic structure occurs in Bi4Ti3O12 crystals at temperatures below 200 K.

    46. Flexibility of paramagnetic (d1) organometallic dithiolene complex [Cp2Mo(dmit)]+• studied by Raman spectroscopy (pages 2092–2098)

      Roman Świetlik, Andrzej Łapiński, Marc Fourmigué and Kyuya Yakushi

      Version of Record online: 10 AUG 2009 | DOI: 10.1002/jrs.2377

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      Folding of the Cp2Mo(dmit) complex in various charge-transfer salts is investigated by Raman spectroscopy. Modifications of the electronic structure of the complex and vibrational modes due to folding are analyzed by DFT methods.

    47. Raman and IR spectra of the cation-deficient Aurivillius layered crystal Bi2W2O9 (pages 2099–2103)

      M. Ma̧czka, L. Macalik and J. Hanuza

      Version of Record online: 7 AUG 2009 | DOI: 10.1002/jrs.2378

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      Raman and IR spectra of Bi2W2O9, the m = 2 member of cation-deficient Aurivillius phase, have been measured. The results are compared with those obtained for Bi2WO6 and some m = 2 members of Aurivillius family of bismuth layered ferroelectrics.

    48. Analytical study of polychromy on exterior sculpted stone (pages 2104–2110)

      M. J. Campos-Suñol, M. J. De la Torre-Lopez, M. J. Ayora-Cañada and A. Dominguez-Vidal

      Version of Record online: 31 JUL 2009 | DOI: 10.1002/jrs.2379

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      The remnants of the polychromy of Saint Paul's church (16th century, Úbeda, Spain) have been studied using Raman microscopy in combination with SEM-EDX. The pictorial layers, pigments and preparation coatings, as well as degradation processes, were investigated in red (figure) and green areas.

    49. Vibrational spectroscopic studies, conformations and ab initio calculations of 1,2-bis(trifluorosilyl)ethane (SiF3CH2CH2SiF3) (pages 2111–2122)

      Peter Klaeboe, Claus J. Nielsen, Anne Horn, Gamil A. Guirgis and Kathleen V. Kilway

      Version of Record online: 11 AUG 2009 | DOI: 10.1002/jrs.2380

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      From Raman and infrared spectra of 1,2-bis (trifluorosilyl) ethane (SiF3CH2CH2SiF3) in various phases and by DFT calculations with various basis sets, the conformers were identified and the spectra interpreted. The anti conformer with C2h symmetry was 5.6 kJ mol−1 more stable than the gauche conformer (C2 symmetry) in the liquid, as observed in variable temperature Raman spectra.

    50. Synthesis, molecular structure, IR and Raman spectra as well as DFT chemical calculations for alkylamides of thiocyanoacetic acid (pages 2123–2134)

      E. Kucharska, J. Lorenc, W. Sa̧siadek, H. Ban-Oganowska, Z. Talik, J. Hanuza and M. Ma̧czka

      Version of Record online: 31 JUL 2009 | DOI: 10.1002/jrs.2381

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      This paper reports room-temperature IR and Raman studies and vibrational characteristics of amide and thiocyano groups of R-NH-CO-CH2-SCN n-alkylamides of thiocyanoacetic acid (R = C8H17, C9H19, C12H25 and C14H29). Their molecular structure as well as experimental wavenumbers have been compared with those obtained from DFT chemical quantum calculations. The role of the hydrogen bonds in the stabilization of the structure has been analyzed.

    51. Micro-Raman spectroscopy analysis of 16th century Portuguese Ferreirim Masters oil paintings (pages 2135–2143)

      Maria-João Benquerença, N. F. C. Mendes, E. Castellucci, Vítor M. F. Gaspar and Francisco P. S. C. Gil

      Version of Record online: 31 JUL 2009 | DOI: 10.1002/jrs.2383

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      In the present work, altarpieces of the 16th century, attributed to the Ferreirim Masters were analysed by micro-Raman spectroscopy. The preparation consists of chalk and gypsum and the palette was composed of lamp black, azurite, lead white, lead tin yellow (I), goethite, red lead, haematite and vermilion. Indigo was detected in one sample and lead carbonate, bassanite, anhydrite and a degradation product from massicot were found mainly in the panels subjected to high temperatures during a fire occurred in 1954.

    52. Identification and characterisation of the E951 artificial food sweetener by vibrational spectroscopy and theoretical modelling (pages 2144–2154)

      Niculina Peica

      Version of Record online: 17 AUG 2009 | DOI: 10.1002/jrs.2384

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      A drawback of aspartame (E951) is its relatively low stability at high pH values and at high temperatures, thereby limiting its use. The changes observed in the very strong bands from the 1600–1300 cm−1 spectral region, characteristic to the υ(CO) mode coupled with the NH bending mode, allows to establish the species present in the Raman and SERS solutions at different concentrations and pH values. According to the DFT calculations performed, E951 can give rise to an intramolecular hydrogen bonding network, with lengths in the same range as the hydrogen bonds in the peptide unit moieties.

    53. Multiphonon resonant Raman scattering in N-doped ZnO (pages 2155–2161)

      Xiaming Zhu, Huizhen Wu, Zijian Yuan, Jinfang Kong and Wenzhong Shen

      Version of Record online: 10 AUG 2009 | DOI: 10.1002/jrs.2385

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      Enhancements of resonant Raman scattering processes are observed in N-doped ZnO at room temperature. The greatly increased scattering intensity of the longitudinal optical (LO) phonon mainly arises from the defect-induced Raman scattering caused by N doping. The nature of the 1LO phonon at 578 cm−1 is interpreted as a quasimode with mixed A1 and E1 symmetry because of the defects formed in the ZnO lattice. Furthermore, the previously neglected impurity-induced two-LO-phonon scattering process is clearly observed in N-doped ZnO.

    54. Micro-Raman and portable Raman spectroscopic investigation of blue pigments in selected Delft plates (17–20th Century) (pages 2162–2170)

      D. de Waal

      Version of Record online: 11 AUG 2009 | DOI: 10.1002/jrs.2389

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      The Raman spectra of the blue pigment as well as other materials in a blue, white and ‘gold’ 17th century Delft dish were analysed and compared to the blue pigment(s) used in a modern blue-and-white Delft dish, obtained from a tourist shop in Amsterdam in 2004.

    55. A high-throughput method for controlled hot-spot fabrication in SERS-active gold nanoparticle dimer arrays (pages 2171–2175)

      Kristen D. Alexander, Meredith J. Hampton, Shunping Zhang, Anuj Dhawan, Hongxing Xu and Rene Lopez

      Version of Record online: 21 AUG 2009 | DOI: 10.1002/jrs.2392

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      The combination soft lithography and a meniscus force deposition technique enabled us to fabricate arrays of metal nanoparticle dimers of controlled morphology over a large area. Experimental results are compared with the results of Mie theory simulations. The presence of hot spots is confirmed through polarization studies and a 109 Raman enhancement factor is measured.

    56. FT-IR, FT-Raman, and computational calculations of 4-chloro-2-(3-chlorophenyl carbamoyl)phenyl acetate (pages 2176–2186)

      C. Yohannan Panicker, Hema Tresa Varghese, V. S. Madhavan, Samuel Mathew, Jarmila Vinsova, Christian Van Alsenoy, Y. Sheena Mary and Y. Shyma Mary

      Version of Record online: 9 SEP 2009 | DOI: 10.1002/jrs.2393

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      FT-Raman and FT-IR spectra of 4-chloro-2-(3-chlorophenylcarbamoyl) phenyl acetate were recorded and analyzed. The vibrational wavenumbers of the title compound have been computed using the B3LYP/6-31G* basis and compared with the experimental data. The simultaneous IR and Raman activation of the C[DOUBLE BOND]O stretching mode gives the charge transfer interaction through a π-conjugated path. The assignments of the normal modes are done by Potential Energy Distribution (PED) calculations.

    57. Wide area illumination Raman scheme for simple and nondestructive discrimination of seawater cultured pearls (pages 2187–2192)

      Seok Chan Park, Minjung Kim, Jimin Park, Hoeil Chung and Hea Yeon Kim

      Version of Record online: 19 AUG 2009 | DOI: 10.1002/jrs.2401

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      The selective Raman features enable to discriminate between two seawater cultured pearl groups. The difference in the intensities of the CaCO3 bands of Akoya and South seawater pearls provided a valuable clue for discrimination. The reproducible spectral collection for hard-surfaced and round pearl samples was achieved using the wide area illumination (WAI) scheme.

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