Journal of Raman Spectroscopy

Cover image for Vol. 41 Issue 10

October 2010

Volume 41, Issue 10

Pages 1099–1387

  1. Rapid Communications

    1. Top of page
    2. Rapid Communications
    3. Research Articles
    1. Optical sectioning using single-plane-illumination Raman imaging (pages 1099–1101)

      Ishan Barman, Khay Ming Tan and Gajendra Pratap Singh

      Version of Record online: 26 SEP 2010 | DOI: 10.1002/jrs.2785

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      We report the development of a novel light-sheet-based Raman imaging system single-plane-illumination Raman imaging (SPIRI) and demonstrate for the first time that optically sectioned wide-field Raman images can be obtained in significantly lower acquisition times. SPIRI may potentially provide shorter times for intraoperative margin assessment and micro-calcification detection in breast biopsies. It will also have promising applications in pharmaceutical industry, nanotechnology, material science and life sciences.

    2. Multiphonon probe in ZnS quantum dots (pages 1102–1105)

      S. Dhara, A. K. Arora, Santanu Bera and Jay Ghatak

      Version of Record online: 26 SEP 2010 | DOI: 10.1002/jrs.2801

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      Strong deformation potential dominated Raman spectra have been reported for quantum confined cubic ZnS nanoclusters under off-resonance conditions. A flurry of zone boundary phonons is demonstrated in the scattering process. Transverse optic (TO) mode in the multiphonon process shows only even order overtones suggesting the dominance of a two-phonon process and its integral multiples. The k-independence of electron–phonon interaction for quantum dot nanoclusters leads to the observed deformation potential dominated phenomenon.

  2. Research Articles

    1. Top of page
    2. Rapid Communications
    3. Research Articles
    1. Physical mechanisms behind the SERS enhancement of pyramidal pit substrates (pages 1106–1111)

      K. C. Vernon, T. J. Davis, F. H. Scholes, D. E. Gómez and D. Lau

      Version of Record online: 13 JAN 2010 | DOI: 10.1002/jrs.2557

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      The origin of the SERS enhancement in triangular pits is investigated using 3D numerical simulations for both a gold metal coating and a perfect electrical conductor (PEC). It is shown that diffraction effects dominate over plasmonic effects for large metal coating thicknesses. By decreasing the thickness of the metal coating and adjusting the apex angle, the simulations predict that the SERS enhancement can almost double.

    2. The SERS response of semiordered Ag nanorod arrays fabricated by template oblique angle deposition (pages 1112–1118)

      Y.-J. Liu, Z.-Y. Zhang, R. A. Dluhy and Y.-P. Zhao

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2567

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      The semiordered Ag nanorod arrays are fabricated by template oblique angle deposition technique, and they are active SERS substrates. The SERS intensity increases with the decrease in the diameter and separation of the Ag nanorods, which demonstrates that one could obtain an optimum SERS substrate by tuning the diameter and separation of the Ag nanorods.

    3. Surface-enhanced Raman scattering study of Ag@PPy nanoparticles (pages 1119–1123)

      Sunjie Ye, Li Fang, Xutang Qing and Yun Lu

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2577

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      Surface-enhanced Raman scattering (SERS) spectra of Ag@polypyrrole (PPy) nanoparticles with both 488 and 1064 nm excitation were investigated. Experimental results as well as theoretical analysis demonstrated that electromagnetic enhancement (EM) and charge transfer (CT) both redounded to the SERS effect of Ag@ PPy nanoparticles.

    4. SERS EM field enhancement study through fast Raman mapping of Sierpinski carpet arrays (pages 1124–1130)

      Keng H. Hsu, Ju H. Back, Kin-Hung Fung, Placid M. Ferreira, Moonsub Shim and Nicholas X. Fang

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2581

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      Self-similar Sierpinski carpet fractals were fabricated with a new nanopatterning technique, solid-state superionic stamping (S4) to study the effect of feature size on plasmon-enhanced Raman scattering. A real-time Raman image showing EM field enhancement contrast is demonstrated. The effects were studied and explained in the context of modes of surface plasmon excitation. Additionally, we find that the EM field enhancement supported by the fractals extends further spatially as compared to continuous Ag surfaces.

    5. Detection and analysis of cyclotrimethylenetrinitramine (RDX) in environmental samples by surface-enhanced Raman spectroscopy (pages 1131–1136)

      Nahla A. Hatab, Gyula Eres, Paul B. Hatzinger and Baohua Gu

      Version of Record online: 5 JAN 2010 | DOI: 10.1002/jrs.2574

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      Surface-enhanced Raman spectroscopy (SERS) is shown to detect cyclotrimethylenetrinitramine (RDX) explosives in groundwater at ∼10−6M with good sensitivity and reproducibility and offers potential opportunities to develop SERS-based sensors for monitoring and rapid screening of explosives.

    6. Surface-enhanced Raman spectroscopic analysis of fonofos pesticide adsorbed on silver and gold nanoparticles (pages 1137–1148)

      Jitraporn Vongsvivut, Evan G. Robertson and Don McNaughton

      Version of Record online: 26 JAN 2010 | DOI: 10.1002/jrs.2579

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      Surface-enhanced Raman spectroscopy (SERS) was applied for trace detection of fonofos pesticide in a lemonade soft drink, demonstrating the potential of the technique for residue analysis of food contaminants. Comparisons between experimentally observed metal-dependent SERS spectral features and density functional theory (DFT) simulations additionally provided in-depth understanding of the orientation and possible binding interactions of the adsorbed species on metal surfaces leading to SERS enhancements.

    7. Adsorption of oligopeptides on silver nanoparticles: surface-enhanced Raman scattering and theoretical studies (pages 1149–1155)

      C. Garrido, A. E. Aliaga, J. S. Gomez-Jeria, R. E. Clavijo, M. M. Campos-Vallette and S. Sanchez-Cortes

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2583

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      The MRKDV peptide structurally associated with an immunomodulatory protein, as well as model peptides ADEDRDA and LGRGISL with common amino acid residues were studied using surface enhanced Raman scattering (SERS) supported by theoretical studies. Ag nanoparticles (AgNPs) enable us to investigate the oligopeptides with different net charges and hydrophobic characteristics, which are related to particular structural aspects of the peptide-metal interaction and makes possible to infer about the SERS activity.

    8. Tip-enhanced Raman spectroscopy using single-crystalline Ag nanowire as tip (pages 1156–1162)

      Yumeng You, N. A. Purnawirman, Hailong Hu, Johnson Kasim, Huanping Yang, Chaoling Du, Ting Yu and Zexiang Shen

      Version of Record online: 5 JAN 2010 | DOI: 10.1002/jrs.2559

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      We report the surface-enhanced Raman scattering (SERS) effect from the apex of single-crystalline Ag nanowires (NWs). We then fabricated TERS tips by attaching individual Ag NWs to W wires by using the alternating current dielectrophoresis (AC-DEP) method. The single-crystalline Ag NW tips can overcome many of the shortcomings of conventional TERS tips.

    9. FT-Raman spectroscopic study of thoracic aortic wall subjected to uniaxial stress (pages 1163–1169)

      J. Hanuza, M. Ma̧czka, M. Ga̧sior-Głogowska, M. Komorowska, M. Kobielarz, R. Bȩdziński, S. Szotek, K. Maksymowicz and K. Hermanowicz

      Version of Record online: 11 DEC 2009 | DOI: 10.1002/jrs.2554

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      The combination of FT-Raman spectroscopy and uniaxial tensile tests was used to investigate microstructural changes in the secondary protein structure of the aortic wall under different levels of stress. A clear correlation between Raman band shifting and the level of mechanical stress has been established.

    10. Trans–cis isomerisation of the carotenoid lycopene upon complexation with cholesteric polyester carriers investigated by Raman spectroscopy and density functional theory (pages 1170–1177)

      M. R. López-Ramírez,, S. Sanchez-Cortes, M. Pérez-Méndez and G. Blanch

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2570

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      A Raman and DFT investigation is done in this work on the trans-cis isomerisation of the antioxidant carotenoid lycopene and its complexes with two synthetic thermotropic cholesteric polyesters aimed at finding the structure/biological activity relationship of this important molecule.

    11. Resonance Raman spectroscopic investigation of structural changes of CO-heme in soluble guanylate cyclase generated by effectors and substrate (pages 1178–1184)

      Biswajit Pal, Katsuhiro Tanaka, Shigeo Takenaka and Teizo Kitagawa

      Version of Record online: 26 JAN 2010 | DOI: 10.1002/jrs.2578

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      The influence of the effectors YC-1 and BAY on the CO-heme structure of bovine lung soluble guanylate cyclase was investigated with resonance Raman spectroscopy. The vinyl and propionate side chains became more coplanar to the pyrrole ring in both the five- and six-coordinated species generated by effectors, although only the former gave the out-of-plane Raman bands, reflecting the saddling and propeller distortions. The Soret spectra of the generated species were obtained by simulation.

    12. Resonance Raman intensity analysisof the excited-state photochemical dynamicsof dimethyl 1,3-dithiole-2-thione-4,5-dicarboxylate in the A-band absorption (pages 1185–1193)

      Bo Liu, Bin Wu, Jun Xu, Zhangzhu Wu, Yanying Zhao, Xuming Zheng and Huigang Wang

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2580

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      Resonance Raman spectra indicate that most of the short-time photochemistry dynamics of DDTD in the Franck-Condon region occurs along the C[DOUBLE BOND]S stretch and the C-S symmetric stretch modes in the five-member heterocycle.

    13. Single-beam coherent anti-Stokes Raman scattering (CARS) spectroscopy of gas-phase CO2 via phase and polarization shaping of a broadband continuum (pages 1194–1199)

      Sukesh Roy, Paul J. Wrzesinski, Dmitry Pestov, Marcos Dantus and James R. Gord

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2587

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      Coherent anti-Stokes Raman scattering (CARS) spectroscopy of gas-phase CO2 is demonstrated using a single femtosecond laser beam. A shaped ultrashort laser pulse with a transform-limited temporal width of ∼7 fs and spectral bandwidth of ∼225 nm (∼3500 cm−1) is employed for simultaneous excitation of CO2 Fermi dyads at ∼1285 and ∼1388 cm−1. The implications of these experiments for measuring CO2 concentrations and rapid pressure fluctuations in hypersonic and detonation-based chemically reacting flows are also discussed.

    14. The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment (pages 1200–1210)

      Magdalena Pecul, Christine Deillon, Andreas J. Thorvaldsen and Kenneth Ruud

      Version of Record online: 3 FEB 2010 | DOI: 10.1002/jrs.2572

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      Vibrational Raman optical activity (ROA) spectra have been measured for aqueous solutions of 4(R)-hydroxyproline at three different pH values and are compared with theoretical results calculated for several conformations of cationic (1), zwitterionic (2) and anionic (3) 4(R)-hydroxyproline using density functional theory (DFT) and the polarizable continuum model.

    15. Raman spectra and simulation of cis- and trans-cyclooctene for conformational analysis compared to inelastic neutron scattering (pages 1211–1215)

      Martin R. Kulterer and Bruce S. Hudson

      Version of Record online: 5 JAN 2010 | DOI: 10.1002/jrs.2563

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      Raman spectra computed of the basis of assumed conformations are used to determine the one present. This is shown for cis- and trans-cyclooctene for which this is the first Raman spectrum and the first low wavenumber vibrational spectrum.

    16. Experimental study of the Raman strain rosette based on the carbon nanotube strain sensor (pages 1216–1220)

      Wei Qiu, Yi-Lan Kang, Zhen-Kun Lei, Qing-Hua Qin, Qiu Li and Quan Wang

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2584

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      Raman strain rosette is a new technique for micro-strain measurement of both Raman active and Raman inactive materials. It takes uniformly dispersed carbon nanotubes (CNTs) as strain sensors and measures the normal and shear strain components by detecting the wavenumber increments ΔΩ(φ) in three different polarization directions and then substituting them into the Raman strain equations.

    17. Disorder-induced Raman scattering effects in one-dimensional ZnO nanostructures by incorporation and anisotropic distribution of Dy and Li codopants (pages 1221–1226)

      Baochang Cheng, Wei Sun, Jin Jiao, Baixiang Tian, Yanhe Xiao and Shuijin Lei

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2590

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      Codopants of Dy3+ and Li+ accumulate in {0001} planes of polar ZnO nanostructures, and moreover, segregate to the surface layer, resulting into more serious breakdown of the translational symmetry in ab plane. Disorder-activated Raman modes appear, quasi-LO and TO modes red-shift towards A1 symmetry and surface optical phonon modes enhance.

    18. Excitation energy dependence of Raman bands in multiwalled carbon nanotubes (pages 1227–1233)

      N. Soin, S. S. Roy, S. C. Ray and J. A. McLaughlin

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2594

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      Comparative studies of multiple excitation energy dependence Raman spectra of vertically aligned multiwalled carbon nanotubes grown on ultrathin 1- and 3-nm Co films for various times are performed. Here, we report (1) the influence of laser energy on Raman spectra and Raman bands, (2) the effect of growth time and catalyst thickness on Raman parameters and (3) the variation of crystallite size in relation to ID/IG ratio and excitation energy.

    19. Raman studies on nanocomposite silicon carbonitride thin film deposited by r.f. magnetron sputtering at different substrate temperatures (pages 1234–1239)

      Arnab Sankar Bhattacharyya and Suman Kumari Mishra

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2588

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      The Raman spectra of SiCN coatings deposited at different substrate temperatures followed a four-stage model similar to the three-stage model proposed by Ferrari and Robertson for carbon. Nanoindentation and TEM studies were in agreement with the finding.

    20. On-site analysis of Limoges enamels from sixteenth to nineteenth centuries: an attempt to differentiate between genuine artefacts and copies (pages 1240–1247)

      Burcu Kırmızı, Philippe Colomban and Monique Blanc

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2566

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      A selection of 15 painted enamels, most of which belong to Limoges productions, from 1500–1900 A.D., has been studied on-site in the storage rooms of musée des Arts décoratifs in Paris. Three types of composition as soda-lime (fifteenth to sixteenth century), soda-rich (fifteenth, sixteenth/nineteenth century) and lead-potash-lime (sixteenth, nineteenth century) were identified on the basis of the Raman signature of the glaze. Cassiterite and lead arsenate as opacifiers, hematite red and Naples yellow pigment variations give characteristic Raman signatures. Attempts are made to discriminate between genuine artefacts and nineteenth restoration or copies.

    21. The design of a peptide linker group to enhance the SERS signal intensity of an atto680 dye-nanoparticle system (pages 1248–1253)

      Philip Drake, Hong-Wen Chang and Yuh-Jiuan Lin

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2597

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      The SERRS spectra of three atto680 dyes modified with a peptide linker group were recorded using AuNPs and a 670 nm laser. The maximum signal was recorded for the Cys–Gly linker. This had a signal intensity that was more than 27 times greater than the unmodified dye. The Raman dye-AuNP probes were then used in a standard sandwich immunoassay.

    22. Micro-Raman mapping on polished cross sections: a tool to define the penetration depth of conservation treatment on cultural heritage (pages 1254–1260)

      C. Conti, C. Colombo, M. Matteini, M. Realini and G. Zerbi

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2585

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      Evaluation of the penetration depth of consolidant products inside the porous matrix of stones or plasters is a hot issue in the conservation of works of art. This study shows how micro-Raman mapping on polished cross section is an effective tool in evaluating the penetration depth and the distribution of consolidant products inside the matrix. A set of painted plasters was treated with ammonium oxalate, which is a widely used substance to preserve carbonatic materials, and the distribution of the newly formed calcium oxalate was assessed.

    23. Study of vibrational relaxation and molecular reorientation in liquids: a Raman spectroscopic study (pages 1261–1265)

      Th. Gomti Devi

      Version of Record online: 5 JAN 2010 | DOI: 10.1002/jrs.2564

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      The vibrational and reorientational processes are studied in correspondence with correlation times. The screening effect due to dielectric has been studied and Onsager reaction field model has been tested. The study shows that repulsive types of intermolecular forces play an important role in the complex systems.

    24. A stainless steel multi-well plate (SS-MWP) for high-throughput Raman analysis of dilute solutions (pages 1266–1275)

      Alan G. Ryder, John De Vincentis, Boyan Li, Paul W. Ryan, Narayana M. S. Sirimuthu and Kirk J. Leister

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2586

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      The efficacy of a novel, electropolished stainless steel multi-well plate (SS-MWP) sample holder with 96 wells is demonstrated for dilute aqueous solution analysis. A comprehensive spectroscopic and chemometric study was carried out to quantify the benefits of this SS-MWP holder for bioanalytical applications.

    25. Phase stability and homogeneity in undoped and Mn-doped LiFePO4 under laser heating (pages 1276–1282)

      Pietro Galinetto, Maria Cristina Mozzati, Marco Simone Grandi, Marcella Bini, Doretta Capsoni, Stefania Ferrari and Vincenzo Massarotti

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2558

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      Thermal stability and phase homogeneity of the triphylite LiFePO4 compound were investigated by means of Raman spectroscopy. Undoped samples obtained from hydrothermal, sol–gel, and solid-state syntheses as well as solid-state Mn-doped samples have been considered. Impurity phases, especially iron oxides, have been found from mapping of the Raman spectra from different sample regions and from structural and magnetic characterization. The effect of laser irradiation on the triphylite host matrix and on iron oxides is thoroughly investigated and related to synthesis route and doping.

    26. Monitoring dehydration kinetics using simultaneous thermal and spectral methods (pages 1283–1288)

      Mark A. Beard, Oana R. Ghita, James McCabe and Kenneth E. Evans

      Version of Record online: 5 JAN 2010 | DOI: 10.1002/jrs.2560

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      A novel, combined spectral and thermal technique has proved to be a powerful tool in monitoring dehydration kinetics. The two-stage dehydration process of theophylline monohydrate has been successfully studied using DSC/NIR to monitor the water loss and DSC/Raman to monitor the structural changes of the compound.

    27. Synthesis and phonon properties of nanosized Aurivillius phase of Bi2MoO6 (pages 1289–1296)

      M. Ma̧czka, L. Macalik, K. Hermanowicz, L. Kȩpiński and J. Hanuza

      Version of Record online: 5 JAN 2010 | DOI: 10.1002/jrs.2568

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      The effect of particle size on the structure and phonon properties of Bi2MoO6 was studied by X-ray, TEM as well as Raman and IR spectroscopies. The results show that the orthorhombic distortion decreases with decreasing particle size similar to Bi2WO6. However, structural changes are not the same for these materials.

    28. Raman and IR spectra of noncentrosymmetric Bi0.21La0.91Sc2.88(BO3)4 single crystal with the huntite-type structure (pages 1297–1301)

      M. Ma̧czka, A. Pietraszko, J. Hanuza and A. Majchrowski

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2596

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      Raman and IR spectra of Bi0.21La0.91Sc2.88(BO3)4 have been discussed on the factor group approach for the trigonal R32 (D37) space group. The assignment of the observed bands to the respective internal and lattice modes is proposed.

    29. Confirming the lattice contraction in CdSe nanocrystals grown in a glass matrix by Raman scattering (pages 1302–1305)

      E. S. F. Neto, N. O. Dantas, S. W. da Silva, P. C. Morais and M. A. Pereira da Silva

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2565

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      The Raman blue shift, with an increase in the average radius of CdSe NCs, evidenced which the glass matrix SNAB generates a compressive strain on the NCs. The large detour between the experimental data fitted and the theory of one-phonon Raman scattering clearly demonstrates the existence of the lattice contraction effect provoked by the compressive strain on the CdSe NCs' surface.

    30. A vibrational spectroscopic investigation of rhodanine and its derivatives in the solid state (pages 1306–1317)

      Saima Jabeen, Trevor J. Dines, Stephen A. Leharne, Robert Withnall and Babur Z. Chowdhry

      Version of Record online: 26 JAN 2010 | DOI: 10.1002/jrs.2573

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      Solid-state Raman and IR data are reported for rhodanine, 3-aminorhodanine and 3-methylrhodanine. The results of DFT calculations are compared and contrasted with the spectroscopic data and with X-ray crystallographic structures. Normal coordinate analysis is used to undertake vibrational band assignments.

    31. Temperature-dependent Raman scattering of KDP:Mn (0.9% weight of Mn) crystal (pages 1318–1322)

      C. M. R. Remédios, W. Paraguassu, G. D. Saraiva, D. P. Pereira, P. C. de Oliveira, P. T. C. Freire, J. Mendes-Filho, F. E. A. Melo and A. O. dos Santos

      Version of Record online: 18 JAN 2010 | DOI: 10.1002/jrs.2592

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      We study KDP:Mn (0.9% in weight) crystal. At room temperature Raman spectra show that the KDP crystal undergoes changes in its crystal structure when doped with 0.9% Mn in weight. On cooling a ferroelectric phase transition in KDP:0.9% Mn occurs at temperature lower than the phase transition temperature of undoped KDP.

    32. Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: diethyldichlorosilane (pages 1323–1330)

      Manuel Montejo, Derek A. Wann, Pilar G. Rodríguez Ortega, Heather E. Robertson, Fernando Márquez, David W. H. Rankin and Juan Jesús López González

      Version of Record online: 24 NOV 2009 | DOI: 10.1002/jrs.2549

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      The complex profile of certain regions of the Raman (in the figure) and the IR spectra of diethyldichlorosilane suggested the presence of more than one molecular conformation. In this work, four different conformers of the species were determined by the combined use of quantum chemical methods and gas electron diffraction experiments. Moreover, a complete and reliable vibrational assignment is achieved on the basis of the SQMFF methodology, considering the contributions of the four conformers to the vibrational spectra.

    33. A Raman spectroscopic and TEM study on the structural evolution of Na2Ti3O7 during the transition to Na2Ti6O13 (pages 1331–1337)

      Hongwei Liu, Dongjiang Yang, Zhanfeng Zheng, Xuebin Ke, Eric Waclawik, Huaiyong Zhu and Ray L. Frost

      Version of Record online: 5 JAN 2010 | DOI: 10.1002/jrs.2561

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      Raman spectroscopy has been used to study the synthesis of sodium hexatitanate from sodium trititanate and, importantly, the structural evolution from trititanate to hexatitanate. The Raman bands at 279 cm−1 correspond to very long Ti[BOND]O bonds and at 883 cm−1 to very short Ti[BOND]O bonds, which decrease in intensity and finally disappear during the transition process.

    34. The revision of intermolecular interactions in 1,3-dinitrobenzene crystal—the role of nitro groups in optical nonlinearity (pages 1338–1347)

      M. Trzebiatowska-Gusowska, K. Piela, T. Misiaszek, M. M. Szostak and J. Baran

      Version of Record online: 19 FEB 2010 | DOI: 10.1002/jrs.2575

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      Polarized FT-IR reflectance spectra and powder Raman spectra were measured for 1,3-dinitrobenzene crystal in order to revise the assignments of bands by means of oriented gas model reinforced with quantum chemical (DFT) calculations. LO-TO splitting of some bands is observed indicating medium strong, long-range, dipole-dipole interactions. The nitro group interactions were proposed to play the main role in the optical nonlinearity due to their O···O mutual interactions and possible charge transfer.

    35. Raman spectroscopic study of the hydrogen-arsenate mineral pharmacolite Ca(AsO3OH)·2H2O—implications for aquifer and sediment remediation (pages 1348–1352)

      Ray L. Frost, Silmarilly Bahfenne, Jiří Čejka, Jiří Sejkora, Jakub Plášil and Sara J. Palmer

      Version of Record online: 22 DEC 2009 | DOI: 10.1002/jrs.2556

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      The removal of arsenate anions from aqueous media, sediments and wasted soils is of environmental significance. The reaction of gypsum with the arsenate anion results in the formation of the mineral pharmacolite (Ca(AsO3OH) · 2H2O) together with related minerals. Raman spectroscopy was used to study pharmacolite.

    36. Raman spectroscopic study of the antimonate mineral bottinoite Ni[Sb2(OH)12]·6H2O and in comparison with brandholzite Mg[Sb5+2(OH)12]·6H2O (pages 1353–1356)

      Ray L. Frost and Silmarilly Bahfenne

      Version of Record online: 5 JAN 2010 | DOI: 10.1002/jrs.2569

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      Raman spectra of bottinoite Ni[Sb(OH)6]· 6H2O were studied, and related to the molecular structure of the mineral. An intense sharp Raman band at 618 cm−1 is attributed to the SbO symmetric stretching mode. Density functional theory (DFT) calculations were attempted to predict the spectra of the mineral.

    37. Experimental and theoretical structure and vibrational analysis of ethyl trifluoroacetate, CF3CO2CH2CH3 (pages 1357–1368)

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

      Version of Record online: 30 NOV 2009 | DOI: 10.1002/jrs.2550

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      The molecular structure and conformational properties of ethyl trifluoroacetate, CF3CO2CH2CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy (IR and Raman).

    38. Molecular structure, spectroscopic (FTIR, FTIR gas phase, FT-Raman) first-order hyperpolarizability and HOMO–LUMO analysis of 4-methoxy-2-methyl benzoic acid (pages 1369–1378)

      C. Meganathan, S. Sebastian, M. Kurt, Keun Woo Lee and N. Sundaraganesan

      Version of Record online: 13 JAN 2010 | DOI: 10.1002/jrs.2562

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      A complete vibrational, HOMO, LUMO analysis of 4-methoxy-2-methyl benzoic acid was performed by combining the experimental and theoretical information using Hatree fock and Pulay's density functional theory (DFT)-based quantum chemical approach.

    39. Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5-dichlorophenylboronic acid molecule by the density functional method (pages 1379–1387)

      S. Ayyappan, N. Sundaraganesan, M. Kurt, T. R. Sertbakan and M. Özduran

      Version of Record online: 26 JAN 2010 | DOI: 10.1002/jrs.2576

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      A complete vibrational, NBO analysis of 3,5-dichlorophenylboronic acid was performed by combining the experimental and theoretical information using Pulay's DFT-based quantum chemical approach.

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