bluuebunny/crossref_metadata_2025_split huggingface dataset:
Applications of Raman and surface‐enhanced Raman scattering spectroscopy in medicine
Authors: Nabiev Igor , Chourpa Igor , Manfait Michel 
Published: May 2005

AbstractThe first part of this review is devoted to medical applications of Raman spectroscopy as a diagnostic or analytical tool. Studies of human arteries, ocular lenses, living cells and chromosomes are reviewed, in addition to recent advantages in cancer diagnostics using Raman spectroscopy. The second and major part is devoted to a relatively new field, surface‐enhanced Raman scattering (SERS) spectroscopy of biomedical species. The SERS effect is accompanied by strong quenching of fluorescence and so enabes the range of species that can be investigated by Raman technique to be extended. The ultra‐high sensitivity of SERS enables spectra to be obtained at concentrations down to 10−10 M. A wide range of experiments designed to probe the structure, topology and composition of biomedical species using SERS spectroscopy can be envisioned. Some of these currently being studied are: the determination of the distribution of drugs within a living cell and on the cellular membrane, the selective study of cell membrane components, the analysis of crude biomedical mixtures and extracts and new techniques, based on SERS spectroscopy, Fourier transform SERS spectroscopy and the SERS microprobe method.
Measurement of poly(aryl ether ether ketone) crystallinity in isotropic and uniaxial samples using Fourier transform‐Raman spectrocopy: A comparison of univariate and partial least‐squares calibrations
Authors: Everall N. J. , Chalmers J. M. , Ferwerda R. , van der Maas J. H. , Hendra P. J. 
Published: May 2005

AbstractA range of thermally annealed isotropic and uniaxially drawn PEEK films were examined using polarized Fourier transform Raman spectroscopy in an attempt to obtain useful quantitative correlations with crystallinity. Both univariate (carbonyl stretching wavenumber measurement) and multivariate (partial least‐squares) calibrations were found to give good correlations, in the latter case yielding a standard error of prediction of ca. 2.4% crystallinity. Both approaches show potential for measurement of crystallinity in both isotropic and oriented samples using just one correlation model. A previously suggested crystallinity index (the ratio of the 1600 and 1610 cm−1 band intensities) failed to give a satisfactory correlation for either sample set. It was also shown that the ratio of the 1146 cm−1 band intensities measured with the laser polarized perpendicular and parallel to the draw direction correlates with the sample birefringence.
Examples of analysis of pigments from fine art objects by Raman microscopy
Authors: Davey R. , Gardiner D. J. , Singer B. W. , Spokes M. 
Published: May 2005

AbstractRaman microscopy has several advantages over other methods of analysis used to identify pigments from fine art objects. Examples are given of the use of this technique for the analysis of pigments taken from water‐colours, a lithograph and oil paintings.
Fourier transform Raman spectroscopic and scanning electron microscopic studies of chemical vapor deposited diamond‐like carbon films
Authors: Bist H. D. , Bhargava S. , Little T. S. , Gardner J. K. , Durig J. R. , Sahli S. , Aslam M. 
Published: May 2005

AbstractA combined study based on scanning electron microscopy and Fourier transform Raman spectroscopy is presented for different kinds of diamond films. These films were obtained by the hot filament chemical vapor deposition (HFCVD) technique with both silica (SiO2) and silicon (Si) being used as substrates. CVD diamond films, having crystallite dimensions larger than about 1 μm (the wavelength for Raman excitation being 1.06 μm with an Nd:Yag CW laser), show tetrahedral chemical bonding and single‐crystal structural features being characterized by the appearance of the sharp first‐order 1330 cm−1 Raman line characteristic of natural or high‐pressure synthetic diamonds. Films having crystalline dimensions < 0.1 μm still exhibit tetrahedral (sp3) bonding. For such small crystals, the wavevector conservation rule for Raman spectroscopy of single crystals of diamond breaks down and only broad features, with the most intense Raman lines falling in the range 1260–1100 cm−1, are observed. This broad feature is characterized by some additional superimposed sharp lines, the maxima of which vary from sample to sample, showing the effect of overlap of spectra from various domain sizes of the crystallites, edge effects and contribution from other forms of non‐diamond carbon. The crystalline diamond peak observed at 1330 cm−1 indicates that the diamond structure, at the temperature of synthesis, is retained in these films, and the large width of the Raman peak is probably due to the presence of defects. The main low‐wavenumber peaks observed in all spectra obtained with 1.06 μm excitation are interpreted as arising from the amorphous disordered sp3‐bonded carbons, which are formed as precursors to the crystalline diamond grown by the HFCVD technique.
Raman and infrared study of solid benzyl alcohol
Authors: Prystupa D. A. , Anderson A. , Torrie B. H. 
Published: May 2005

AbstractRaman and infrared spectra of solid benzyl alcohol and two partially deuterated homologues are reported for the first time. The internal vibrational modes and lattice modes of benzyl alcohol are assigned on the basis of isotopic wavenumber shifts. The spectra of solid benzyl alcohol at low temperatures are shown to be consistent with an ordered non‐centrosymmetric structure, with at least four molecules in the unit cell.
Micro‐Raman study of laser ablated YBa2Cu3O7–δ thin film deposited on inconel with a tin buffer layer
Authors: Soni R. N. , Sathaiah S. , Joshi H. C. , Bist H. D. , Raghuvanshi G. S. , Kumar Ashok , Narayan J. 
Published: May 2005

AbstractThe Raman spectra of YBa2 Cu3 O7–δ superconducting thin film deposited on Inconel with a TiN buffer layer by a laser ablation technique are reported. The results indicate that the film is fully oxygenated, homogeneous and polycrystalline and has a preferred orientation along the c‐axis. No evidence of interdiffusion between the film and the substrate was found. Unusual photoinduced changes in the Raman spectra were observed by varying the incident cw Ar+ (514.5 nm) laser power densities between 50 to 250 ± 5 W mm−2. The increase in the intensity ratios of the out‐of‐phase and in‐phase c‐axis bending vibrations of O(2)—O(3) oxygen atoms to that of the axial symmetric stretching vibration of bridging oxygen O(4) (i.e. I337/I503 and /I445/I503) and the decrease in the full‐width at half‐maximum intensity (FWHM) of the out‐of‐phase, c‐axis bending vibration (337 cm−1) can be attributed to the improvement in the crystallinity of the film due to oxygen ordering in the CuO2 planes induced by laser irradiation.
Transient resonance CARS and CSRS of diphenylbutadiene‐d4 in the S0, S1T1 and photoinduced radical ion states
Authors: Kamisuki Toshio , Hirose Chiaki 
Published: May 2005

AbstractThe Raman, resonance CARS (coherent anti‐Stokes Raman scattering) and CSRS (coherent Stokes Raman scattering) spectra of α, α′, β, β′‐deuterated trans, trans‐1,4‐diphenylbuta‐1,3‐diene (DPB‐d4) in the So, S1, T1, radical cation and radical anion states were studied. The radical ions were produced transiently by ns‐pulsed UV irradiation in a solution containing electron donors ar acceptors. A comparative study of the observed Raman frequencies with those of DPB‐d0 permitted vibrational assignment of the transient species of DPB. Features relating to spectral and structural characteristics of the transient species of the shorter diphenylpolyenes are briefly discussed.
Vibrational study on ferroelectric phase transition in NaNH4SO4 · 2H2O
Authors: Kanesaka Isao , Ozaki Kenichi 
Published: May 2005

AbstractThe vibrational spectra of NaNH4SO4 · 2H2O (SASD) and its 5% deuterated system were observed in the region of the O–X and N–X stretches (X = H or D) over the temperature range 300–25 K. A similarity was found in the Raman spectral features associated with water molecules at room temperature and below Tc, which were, however, different from those just above Tc. A λ type of temperature dependence with a large wavenumber jump at Tc was found for the main Raman band at 3423 cm−1. This was explained qualitatively in terms of the strong correlation between the Raman mode and the order parameter. A similar result was observed for the decoupled OD modes. The analysis of their temperature dependence revealed characteristics of the phase transition mechanism in SASD. The λ type of temperature dependence was not found in decoupled modes associated with ammonium ions.
Resonance Raman four‐wave mixing in molecular systems
Authors: Kircheva P. P. 
Published: May 2005

AbstractNon‐linear vibronic spectra of molecules in solution were considered. Probe profiles (PP) of CARS with three laser frequencies, treated as Raman four‐wave mixing (Raman FWM), were calculated and compared with excitation profiles (EP) of CARS and of spontaneous Raman scattering. It is demonstrated that the PP of Raman FWM is a characteristic that can be used instead of the EP of spontaneous Raman scattering. The dependence of the lineshape for Raman FWM was modelled. The advantages of Raman FWM are mentioned. In contrast to CARS with two lasers, it is easy to penetrate the high‐wavenumber side of the vibronic spectra and to avoid a significant absorption at the exciting wavenumbers.
Raman and infrared spectra of solid chlorofluoromethane
Authors: Schlueter S. A. , Davison T. S. , Fraser J. M. , Anderson A. 
Published: May 2005

AbstractRaman and infrared spectra of solid CH2CIF (Freon 31) were recorded in both the lattice and internal mode regions for samples at temperatures between 12 and 125 K. No evidence of any solid‐state phase transition was found, but some thin‐film samples deposited at low temperatures appear to exist in a metastable phase. Spectra of the stable phase are compatible with a non‐centrosymmetric unit cell containing four molecules. Lattice peaks are assigned on the basis of geometrical and intensity arguments.
Details of the damage profile in self‐ion‐implanted silicon
Authors: Zhang P. X. , Mitchell I. V. , Schultz P. J. , Lockwood D. J. 
Published: May 2005

AbstractRaman spectra excited at two laser wavelengths are used to study the damage in self‐implanted silicon. Depending on the implantation conditions, a three‐layer structure can be constructed: a damaged surface crystalline layer (dsc‐Si), an amorphous layer (a‐Si) and a damaged interior crystalline layer (dic‐Si). Raman spectra can provide the structural details of these layers, together with the Rutherford backscattering–chanelling technique. Examination of the scattering intensities shows that the contribution to the Raman signals from different layers can be distinguished and separated. Further analysis of the Raman data reveals a defect‐activated low‐frequency band in the dsc‐Si layer which is sensitive to the damage and may be used for the characterization of dsc‐Si. For totally amorphlzed samples the two Raman spectra excited at 457.9 and 647.1 nm show different scattering intensity ratios for the optical‐ and acoustic‐like phonons. This novel result may indicate a depth‐dependent variation of the disordering in the amorphous layer. Quantitative comparison between the calculated and measured Raman scattering intensities provides the scattering efficiency ratios of dsc‐Si and a‐Si in samples comprising both dsc‐ and a‐Si layers.
Interferometric coherent Raman spectroscopy: Resonant and non‐resonant contributions
Authors: Schaertel S. A. , Albrecht A. C. 
Published: May 2005

AbstractThe theory of the recently discovered interferometric coherent Raman spectroscopy (ICRS) is extended to explicitly include terms resulting from non‐resonant contributions to the overall non‐linear susceptibility. The derived expression is applicable to both interferometric coherent anti‐Stokes Raman spectroscopy (ICARS) and interferometric coherent Stokes Raman spectroscopy (ICSRS) and can be applied to both neat solutions and binary mixtures. It is shown that the total description of ICRS must include a resonant term, a non‐resonant term and a resonant‐non‐resonant cross‐term, each of which exhibits analytically unique behavior in time‐domain ICRS experiments. From the complete expression one can extract relative strengths of the resonant and non‐resonant molecular hyperpolarizabilities. Resonant hyperpolarizabilities thus obtained may be used to determine absolute Raman cross‐sections, without making absolute measurements. Conversely, for a sample for which the absolute Raman cross‐section is independently known, one can determine the value of the non‐resonant hyperpolarizability.
Raman study of dioxane–D2O mixtures by analysis of the O–D band structure
Authors: Nickolov Zh. S. , Earnshaw J. C. , McGarvey J. J. , Georgiev G. M. 
Published: May 2005

AbstractChanges in the isotropic and anisotropic component profiles of the O—D stretching bands of D2O were studied in the range 0–0.5 mole fraction (m.f.) of 1,4—dioxane. The contribution of the CH Raman band of dioxane was subtracted using Raman spectra of dioxane—water mixtures in the same concentration range. A Fourier deconvolution technique was employed to resolve the overlapped components in the spectra. The information on the positions of the components in the isotropic spectra was used to fit them with symmetric components of mixed Gaussian—Lorentzian type. The wavenumbers of the resolved components in the isotropic and anisotropic spectra and the ratio of the intensities of the symmetric Fermi resonance components in the isotropic spectra were used to determine the concentration dependence of intermolecular, intramolecular and Fermi resonance parameters. The intermolecular and intramolecular interaction constants do not change significantly up to about 0.07–0.10 m.f. of dioxane and then gradually decrease. The Fermi resonance constant W does not change noticeably over the concentration range studied. The wavenumbers of the unperturbed O–D oscillator exhibits two different rates of increase with concentration of dioxane. The observed variations in the analysed parameters are interpreted in terms of hydrophobic hydration, hydrophobic interaction and hydrogen bonding in dioxane–water mixtures.
Raman and 125Te NMR spectroscopic evidence on the solvent extraction of tellurium(IV) species from HCl solutions
Authors: Baker L.‐J. , Taylor Michael J. 
Published: May 2005

AbstractThe Raman spectra of solutions of TeCI4 in HCI up to 12 mol I−1 show a changing pattern of bands consistent with a mixture of complexes, including [TeCI6]2− and [TeCI4(OH)]−. High‐field 125Te NMR spectra at 126.24 MHz of these aqueous solutions consist of a single bind, showing that the TeIV species are in rapid equilibrium, which moves upfield within the range + 1550 to + 1400 ppm as the HCI concentration is increased. Solvent extraction with diethyl ether selects a single species from TeIVHCI solutions. This is identified as the complex acid HTeCI4(OH) by a Raman spectrum marked by νs(TeCI) = 289 cm−1 and ν(TeO) = 667 cm−1, and a characteristic 125Te resonance, δ = 1448 ppm, w1/2 = 80 Hz.
Spectra and structure of organophosphorus compounds. L—Raman and infrared spectra, conformational stability, ab initio calculations and vibrational assignment of fluoromethylphosphonic dichloride
Authors: Durig J. R. , Daeyaert F. F. D. , van der Veken B. J. 
Published: May 2005

AbstractThe Raman (3100–10 cm−1) and infrared (3100–30 cm−1) spectra of fluoromethylphosphonic dichloride FCH2P(O)C12, in the gas and solid phases were recorded. The Raman spectrum of the liquid along with qualitative depolarization ratios were obtained. These data, along with infrared vapor‐phase contours, were interpreted on the basis of an equilibrium between trans (fluorine atom trans to the oxygen atom) and gauche conformers in the gas and liquid phases, with the trans conformer being the more stable form in both of these physical states and the only form present in the crystalline solid. From the study of the Raman spectrum for the liquid as a function of temperature, a value of 277 ± 66 cm−1 (792 ± 189 cal mol−1) was determined for ΔH. Utilizing the trans torsional wavenumber, the gauche dihedral angle and the enthalpy difference between conformers, the potential function governing the interconversion of the rotamers was estimated. A complete vibrational assignment is proposed for both conformers based on infrared band contours, Raman depolarization data, group wavenumbers and normal coordinate calculations. The conformational stabilities, barriers to internal rotation, force constants, infrared and Raman intensities and fundamental vibrational wavenumbers, along with the structural parameters, were obtained from ab initio Hartree–Fock gradient calculations employing both the RHF/3‐21G* and RHF/6‐31G* basis sets. The calculated Raman intensities with the 3‐21G* basis set reproduce the observed Raman spectrum remarkably well. Many of these results were compared with the corresponding quantities for some similar molecules.
Raman and infrared spectra, conformational stability, barriers to internal rotation and ab initio calculations of allyl cyanide
Authors: Durig James R. , Guirgis Gamil A. , Drew A. S. 
Published: May 2005

AbstractThe Raman (3200–10 cm−1) and infrared (3150–50 cm−1) spectra of allyl cyanide, CH2CHCH2CN, were recorded for the gas and solid phases. Additionally, the Raman spectrum of the liquid was recorded and qualitative depolarization values were obtained. Both the cis and gauche conformers are present in the gas and liquid phases with the cis conformer being the more stable rotamer and the only conformer present in the annealed solid. The fundamental asymmetric torsion of the cis conformer has been observed in the far‐infrared spectrum of the gas at 141.3 cm−1 with three excited states falling to lower wavenumbers. The corresponding fundamental for the gauche conformer has been observed in the Raman spectrum of the gas at ca. 102 cm−1. From temperature‐dependent studies of the Raman spectrum of the liquid, three pairs of conformer peaks have been used to determine the ΔH value of 245 ± 6 cm−1 (707 ± 17 cal mol−1), with the cis conformer the most stable rotamer. Additionally, a variable‐temperature study of the infrared spectrum of the sample dissolved in liquified xenon gives a ΔH of 336 ± 61 cm−1 (961 ± 175 cal mol−1), which should closely represent the ΔH value for the gas. Utilizing the torsional transitions, the enthalpy difference and the gauche dihedral angle, the potential function governing the conformational interchange was determined. A complete vibrational assignment is proposed for the cis conformer and several fundamentals are identified for the gauche rotamer based on infrared band contours, Raman depolarization data, group wavenumbers, relative intensities and normal coordinate calculations. The experimental conformational stability, barriers to internal rotation, structural parameters and fundamental vibrational wavenumbers are compared with those obtained from ab initio gradient calculations employing the RHF/3–21G, RHF/6–31G* and/or MP2/6–31G* basis sets and to the corresponding quantities obtained for some similar molecules.
Raman spectroscopic study of the thermal and catalytic decomposition of butane
Authors: Brogan Mark S. , Cairns James A. , Dines Trevor J. 
Published: May 2005

AbstractThe products of the thermal decomposition of butane at temperatures up to 600 °C were identified by Raman spectroscopy. Heating to 500 °C resulted in the formation of a number of hydrocarbon products, in accordance with established reaction mechanisms. Heating to 600 °C, however however, led to methane as the sole product. By contrast, heating in the presence of either Al2O3 or PtAl2O3 yielded a different product distribution, attributed to interaction with Lewis acid sites on the Al2O3 surface. The Raman results were compared with data obtained by GC analysis.
Raman spectra of Cu(HCO2)2 · 4H2O in the region of OH stretches at room temperature
Authors: Kanesaka Isao , Kuwano Kazuhiko 
Published: May 2005

AbstractPolarized Raman spectra of Cu(HCO2)2 · 4H2O (CFT) and 5% deuterated CFT were observed at room temperature in the region of the OH and the decoupled OD stretches, respectively. The analysis of the decoupled OD stretches clarified the wavenumbers for seven OD sites in the two‐dimensionally hydrogen‐bonded network. In the polarized Raman spectra of CFT it was found that the polarized spectra parallel and perpendicular to the six‐membered hydrogen‐bonded ring differ greatly; the parallel spectrum corresponds well to that the ice Ih. The strong band in the perpendicular spectrum is explained in terms of the uncoupled stretches due to the OH groups which do not participate in the six‐membered ring. These spectra were analysed using 72 water molecules with disorder to the hydrogen positions which satisfy a periodic boundary condition. It was found that the observed Raman spectra are approximately explained in terms of the initial set of force constants. The Raman spectrum of deuterated CFT in the polycrystalline state could also be simulated well.
Raman and infrared spectra, conformational analysis, ab initio calculations and vibrational assignment of 3‐bromopropionitrile
Authors: Durig J. R. , Guirgis Gamil A. , Drew A. S. 
Published: May 2005

AbstractThe Raman (3200—10 cm−1) and infrared (3100—400 cm−1) spectra were recorded for liquid and solid 3‐bromopropionitrile, BrCH2CH2CN. These data are interpreted on the basis that the molecule exists as a mixture of trans (Br atom oriented trans to the CN group) and gauche conformers in the liquid phase with the gauche form the more stable rotamer and the only conformer in the solid. From variable‐temperature Raman studies of the liquid, the enthalpy difference between conformers was determined to be 434 ± 19 cm−1 [(1.24 ± 0.05 kcal mol−1) (1 kcal = 4.184 kJ)]. A complete vibrational assignment is proposed for both conformers. Ab initio calculations were performed employing the RHF/LANL1DZ basis set to obtain the structural parameters, barriers to internal rotation, the fundamental wavenumbers for both conformers and the infrared and Raman intensities. The calculated values are compared with the corresponding experimental quantities. These results are discussed and compared with similar quantities obtained for some related molecules.
Raman spectra and isomerism of some chlorophenylphosphoranes (C6H5)nPCl5 — n (1 ≤ n ≤ 3) and their lewis acid salts
Authors: Al‐Juboori Mohammad A. H. A. , Gates Peter N. , Muir Alan S. 
Published: May 2005

AbstractSyntheses of stable and metastable isomers for each of the chlorophenylphosphoranes, PhPCl4, Ph2PCl3 and Ph3PCl2, together with some Lewis acid salts are described. Comparison of Raman spectra of the salts with one set of isomers suggests an ionic formulation [PhnPCl] [Cl−] (1 ≤ n ≤ 3); correlation with spectra of Sb and As analogues of known structure suggest pseudo‐trigonal bipyramidal (Ψtbp) structures for the other isomers. Thermodynamically stable isomers are ionic Ph3PCl+Cl−, Ψtbp Ph2PCl3 and Ψtbp PhPCl4. Vibrational Raman assignments for the skeletal modes are given for each of the isomers and some of their Lewis acid salts. Frequency shifts arising from non‐bonded interactions in the ionic species are compared with those in the methyl‐substituted analogues.