bluuebunny/crossref_metadata_2025_split huggingface dataset:
Torsionally induced bands in the Raman spectrum of a biphenyl crystal
Authors: Bree A. , Zwarich R. 
Published: May 2005

AbstractThree broad bands at 166, 410 and 836 cm−1 in the (c*c*) polarized Raman spectrum of a biphenyl crystal are ascribed to B2u5 Au and Au fundamentals, respectively, which are weakly Raman active in molecules that have about ten quanta of the central bond torsion. The intensities of these broad lines diminish as the temperature is lowered, and the number of molecules with sufficient torsional quanta to induce the transitions declines. Near degeneracies are located at 410 and 840 cm−1 between Au and B3g and Au and B1g fundamentals, respectively.
Raman linewidth study of molecular interactions in mixtures of hexafluorobenzene with benzene and with mesitylene
Authors: Tanabe Kazutoshi , Hiraishi Jiro 
Published: May 2005

AbstractRaman linewidths have been measured at room temperature for the 560 cm−1 band of hexafluorobenzene, for the 991 cm−1 band of benzene, and for the 576 cm−1 band of mesitylene, in the pure liquids and in binary solutions. Linewidths have also been measured for the 799 cm−1 band of cyclohexane as a reference. Rotational diffusion constants for the tumbling motion of the molecular planes have been evaluated from the Raman linewidths. Experimental diffusion constants are compared with theoretical values calculated on the basis of the semi‐slip rotational diffusion model. Effects of molecular interactions of hexafluorobenzene with benzene or mesitylene on the rotational motion of molecules in solution are discussed.
The ν5 Raman band of CH3CD3
Authors: Jensen Per , Brodersen Svend 
Published: May 2005

AbstractThe ν5 Raman band of CH3CD3 was photographed with a resolution of about 0.4 cm−1 and analysed by an iterative method, in which the peak wavenumbers of the observed and computed contours are compared directly. Precise values for ν0 and ΔB were obtained, whereas it only could be shown that ΔA is an order of magnitude smaller than ΔB. Some basic problems of the method of analysis are discussed.
Vibrational relaxation in liquids with intermolecular dipole potentials of the order of kT: A Raman study of the CO‐stretching vibration band of liquid methyl ethyl ketone
Authors: Scheibe Doris 
Published: May 2005

AbstractThe Raman band of the CO‐stretching vibration of methyl ethyl ketone has been recorded in the temperature range 233 K to 343 K, and also at 293 K in various solvents at various concentrations. This polarized Raman band shows asymmetry and a non‐coincidence of the iso‐ and anisotropic frequency maxima which cannot be explained in the usual treatment using the Kubo line shape theory. So, on the basis of former work, a simple theoretical approach to the behaviour of various band shape parameters in terms of dipole interactions has been worked out in the frequency domain. This allows us to interpret, at least qualitatively, the variation of band shape parameters under different conditions.
Raman spectral studies of aqueous solutions of non‐electrolytes: Dimethylsulfoxide, acetone and acetonitrile
Authors: Singh Surjit , Krueger Peter J. 
Published: May 2005

AbstractRaman spectra of aqueous solutions of dimethylsulfoxide, dimethylsulfoxide‐d6, acetone and acetonitrile are reported in the OH stretching region, and in the stretching regions of the functional groups of these solutes. Raman intensities and frequency shifts of these bands show definite trends with varying concentrations of the solutions. The results obtained are discussed in terms of the mixture model of water, and they are compared with results obtained from Raman spectral studies of aqueous electrolytes. It is proposed that water structure breaking and the formation of solute‐solvent complexes when organic solutes are added to water can account for these results.
A study of the torsional modes in ethylammonium chloride, bromide and iodide as a function of temperature
Authors: Ratcliffe C. I. , Sherman W. F. , Wilkinson G. R. 
Published: May 2005

AbstractRaman spectra of the torsional and lattice modes in single crystals of the chloride, bromide and iodide salts of the ethylammonium ion, C2H5NH, have been obtained over the range between liquid nitrogen and room temperatures. Corresponding infrared spectra of the torsional modes of the salts in caesium halide discs have also been obtained at the two temperature extremes. In general the modes all show an apparently linear decrease in frequency with increasing temperature. The torsions show relatively large splittings between their Raman and infrared components, due to interactions between adjacent rotors in the lattice. A two‐rotor model has been applied to attempt to quantify the principal threefold barriers to rotation and the interaction potential constants for both the NH and CH3 rotors. The torsional frequencies and barriers reflect the changing effects from one salt to another, of hydrogen bonding and steric forces in the lattice.
Detection of the Raman active T2g mode in Cdln2S4 by Fourier transform spectroscopy
Authors: Joshi N. V. 
Published: May 2005

AbstractThe Raman active T2g mode was observed in the optical absorption spectrum obtained by the Fourier transform spectroscopic technique in an undoped single crystal of Cdln2S4. This was activated owing to the partially inverse spinel structure of Cdln2S4. It is quite possible that infrared modes can also be activated for the Raman process and hence data obtained with Raman spectroscopy should be re‐examined.
Infrared and Raman spectroscopic studies of KHSO4 crystals
Authors: Dey B. , Jain Y. S. , Verma A. L. 
Published: May 2005

AbstractThe Raman spectra of KHSO4 single crystals in different geometries have been investigated in the 10–4000 cm−1 range at 300 K, 150 K and 120 K. The infrared spectra of polycrystalline KHSO4 have also been measured. An interpretation of these results consistent with the crystal structure and other information on this system is presented.
Etude Spectroscopique Infrarouge et Raman d'Alcools β‐Cyclopropylidéniques
Authors: Guiliano M. , Mille G. , Chouteau J. , Léandri G. , Méou A. 
Published: May 2005

AbstractL'examen comparatif des spectres infrarouges et Raman d'une série d'alcools β‐cyclopropylidéniques et de certains de leurs homologues deutériés permet de proposer une attribution des principales vibrations fondamentales. Les résultats montrent qu'il existe des bandes de vibration pouvant être utilisées pour caractériser la classe d'alcool, le groupement cyclopropylidénique et le degré de substitution en position −2 et −3.
Raman studies of pressure‐induced frequency shifts in d0‐ and d8‐naphthalene
Authors: Backer M. , Häfner W. , Kiefer W. 
Published: May 2005

AbstractThe influence of hydrostatic pressure on lattice vibrations in single‐crystals of d0‐ and d8‐naphthalene has been measured by observations of their first‐order Raman scattering spectra at pressures in the range 0‐8.5 kbar. Measurements were performed at room temperature for both the external and the internal vibrations. Mode Grüneisen parameters γi in the range 3‐4.5 and 0.004‐0.25 have been derived for external and internal modes, respectively.
Raman spectroscopic study of Streptomyces subtilisin inhibitor
Authors: Harada I. , Takeuchi H. , Tasumi M. , Tsuji T. , Kainosho M. 
Published: May 2005

AbstractRaman spectra of Streptomyces subtilisin inhibitor (SSI) in H2O and D2O solutions were observed for the first time. Information obtained regarding the conformations of polypeptide backbone, disulphide bridge and methionyl side chain was largely consistent with the results derived from other methods. As for the microenvironments of the three tyrosyl residues, the Raman spectrum suggested that none of these residues were involved in a specific interresidue interaction as proposed by nuclear magnetic resonance study for Tyr‐93. The Raman spectrum was shown to be useful for studying the binding of the sulphate ion to SSI.
Strength of vibronic coupling between excited electronic states estimated using Raman spectroscopy
Authors: Bree A. , Zwarich R. , Taliani C. 
Published: May 2005

AbstractThe magnitudes of vibronic coupling matrix elements are estimated from the analyses of the pre‐resonant Raman excitation profile for several b3g fundamentals of biphenyl. The 1158 and 1464 cm−1 modes have profiles with about the same shape, and the value of αy2 appears to be derived from in‐phase contributions from two pairs of highly excited electronic states. The matrix elements have reasonable values that range from 170 to 450 cm−1. For the 612 cm−1 mode, αy2 is probably made up of two major contributions which have opposite sign, and the magnitudes of the couplings are large (about 700 cm−1).
Raman spectroscopic investigations of the CrO/Cr2O equilibrium in aqueous solution
Authors: Michel G. , Machiroux R. 
Published: May 2005

AbstractWith the intention of doing a study of the CrO/Cr2O equilibrium in aqueous solution, we have carefully re‐examined the Raman spectra of CrO, Cr2O and ClCrO. Diluting stepwise an aqueous solution of CrO ion we have showed the non‐existence of the HCrO species which was previously considered to exist in such systems. By studying the effect of pH on the Raman spectra we calculated the constant for the equilibrium: 2 CrO + 2H+ ⇌ Cr2O + H2O to be log β22=13.77±0.02 (20°C and KNO3 0.8 M). Using this value of the constant, we were able to establish the distribution diagram of the CrO and Cr2O species versus pH.
The Raman spectrum of solid tribromofluoromethane
Authors: Shurvell H. F. , James D. W. 
Published: May 2005

AbstractRaman spectra of polycrystalline films of CFBr3 have been recorded at 77 K. A spectrum of the liquid at room temperature has also been recorded and depolarization ratios of the fundamentals measured. Splittings have been observed for all fundamentals and the external mode region contains at least five bands. An orthorhombic crystal structure together with LO‐TO components of the degenerate CBr3 stretching mode ν4 are suggested to account for the observed splittings.
Raman spectra of the transplutonium orthophosphates and trimetaphosphates
Authors: Hobart D. E. , Begun G. M. , Haire R. G. , Hellwege H. E. 
Published: May 2005

AbstractRaman spectra have been obtained from multimicrogram samples of crystalline transplutonium (americium through einsteinium) orthophosphates. Spectra were also obtained for americium, curium, and californium trimetaphosphates. Assignments of the major Raman bands and confirmation of the compounds' stoichiometry were made by comparison with spectra obtained in previous studies on the lanthanide phosphates. The variation of transplutonium orthophosphate vibrational frequencies as a function of atomic number was found to be smaller in magnitude than that established for the lanthanide orthophosphates.
UV‐excited resonance Raman spectra of methyl orange and its complex with cetyltrimethylammonium bromide
Authors: Lee Hohi , Machida Katsunosuke , Kuwae Akio , Harada Issei 
Published: May 2005

AbstractResonance Raman spectra of methyl organge and its ring‐deuterated and 15N‐azo derivatives were measured with the excitation line at 350.7 nm of a Kr+ laser, and the spectral changes on the complex formation between the dye and cetyltrimethylammonium bromide were studied. In the presence, as well as the absence, of the surfactant, the UV‐excited resonance Raman spectrum of each isotope of methyl orange is appreciably different from the corresponding spectrum excited with the Ar+ 488.0 nm line. The UV‐excited spectrum of the pure aqueous solution of the dye is attributed to the non‐hydrated monomeric species of the dye anion responsible for the absorption band around 420 nm. The spectral pattern between 1500 and 1300 cm−1 of the mixed solution of the dye and the surfactant changes in two steps on increase of the surfactant concentration in accordance with the change of the absorption spectrum in the UV‐visible region due to the formation of micelles. The UV‐excited resonance Raman spectra of a cidic solutions of the isotopic methyl orange zwitterions were also meaured. By combining the data relating to the effect of pH and the concentration of the surfactant, the NN stretching frequency in the Raman spectrum was shown to be correlated closely with the π‐π* transition frequency in the absorption spectrum.
Carp haemoglobin iron‐imidazole linkage and subunit equivalence; evidence from resonance Raman spectroscopy of deoxy‐ and nitrosyl forms
Authors: Walters Marc A. , Spiro Thomas G. , Scholler D. M. , Hoffman B. H. 
Published: May 2005

AbstractNitrosyl hemoglobin (Hb) from carp shows a resonance Raman spectrum characteristic of 6‐coordinate (NO) heme. Switching the quaternary structure from R to T by addition of insitol hexaphosphate (IHP) at pH 5.8 does not produce a 5‐coordinate spectrum, as it does for human Hb. Only intensity changes are seen for bands at ∼490, 387 and 357 cm−1, indicating a subtle alteration in the porphyrin‐protein interaction. In carp deoxy Hb, IHP addition produced a shift of the Fe‐ImH (ImH = imidazole) stretching mode, from 223 to 214 cm−1. The band remained symmetrical, indicating essential equivalence of the subunits. This is in contrast to human deoxy Hb for which the R‐T shift in the Fe‐ImH frequency is much greater in the α than the β chains. In carp Hb all the Fe‐ImH bonds appear to be weakened in the T state, but to an extent insufficient to induce rupture upon binding NO.
A single crystal Raman spectroscopic study on p‐chloroaniline
Authors: Steger E. , Garbe S. , Klosowski J. 
Published: May 2005

AbstractA single crystal of p‐chloroaniline was prepared, and aligned optically. The intensities observed from the different tensor elements of the unit cell were compared with the expected intensity distributions from the molecular vibrations, transformed into the unit cell. For the 13 vibrations of species a1 (and an additional Fermi resonance band) intensity distributions were found which are in accord with these symmetry considerations and with the atomic displacements in all the different vibrations. Some assignments of other symmetry species are also considered.
Vibrational spectra and force constants for trans‐sodium hyponitrite
Authors: Chen L.‐H. , Laane J. 
Published: May 2005

AbstractLaser Raman spectra of trans‐sodium hyponitrite (Na2N2O2) as a solid and in aqueous solution have been recorded, together with its infrared spectrum. Polarization data for the aqueous solution Raman spectra were also determined for the first time. The results confirm the trans structure of the hyponitrite ion and also have led to a new vibrational assignment. Force constant calculations have been carried out and these accurately predict the observed frequency shifts upon isotopic substitution. The potential energy distributions were also determined and these provide a useful picture of the coupling of the vibrational modes.
Resonance Raman spectra (5800–40 cm−1) of All‐transand 15‐cisisomers of β‐carotene in the solid state and in solution. Measurements with various laser lines from ultraviolet to red
Authors: Saito Shigeki , Tasumi Mitsuo , Eugster Conrad H. 
Published: May 2005

AbstractThe Raman spectra (5800–40 cm−1) of the all‐transand 15‐cisisomers of β‐carotene were observed in the solid state at 77 K and in cyclohexane solutions using laser lines of various wavelengths for excitation. The Raman spectra of the solid samples exhibited not only the well known strong bands but also a great number of sharp bands (mostly weak in intensity) which could not be observed or were observed broadly in solutions at room temperature. The molecules of both isomers in solution seem to have structures slightly different (‘relaxed’) from those in the solid state. All the bands in the region of 5800–1800 cm−1were satisfactorily accounted for as overtones or combination tones of relatively strong fundamentals. Rough excitation profiles and depolarization degrees measured for cyclohexane solutions gave information on the mechanism of resonance enhancement. The polarized bands of the all‐transisomer at 1597 and 1525 cm−1are both resonant with the1Bu←1Agabsorption around 480 nm. In addition, the 1597 cm−1band is resonant with the 21Bu←1Agabsorption around 275 nm. The polarized bands at 1597, 1533, 1194, 1156 and 1004 cm−1of the 15‐cisisomer are resonant with the ‘cis‐peak’ around 340 nm as well as with the1B1←1A1absorption around 475 nm. The polarized bands at 1241, 1052 and 953 cm−1of the 15‐cisisomer are characteristic of this isomer, but these are only slightly resonant with the ‘cis‐peak’. The intensity of the depolarized band at 1564 cm−1of the 15‐cisisomer is enhanced by the vibronic interaction between the excited1Aand1B1states.
Normal‐coordinate analysis of β‐carotene isomers and assignments of the Raman and infrared bands
Authors: Saito Shigeki , Tasumi Mitsuo 
Published: May 2005

AbstractNormal‐coordinate calculations were performed for the all‐trans, 7‐cis, 9‐cis, 13‐cis, 15‐cis, 9, 13‐di‐cis, 9,13′‐di‐cis, 9,15‐di‐cisand 13,15‐di‐cisisomers of β‐carotene. The Raman and infrared bands of the all‐transand 15‐cisisomers in the solid state were assigned on the basis of the results of the normal‐coordinate calculations. The Raman excitation profiles of the main Raman bands of the above two isomers in cyclohexane solution reported previously were satisfactorily correlated with the calculated vibrational modes and the molecular structures in the excited electronic states. The Raman bands of the 7‐cis, 9‐cis, 13‐cis, 9,13‐di‐cis, 9,13′‐di‐cis, 9,15‐di‐cisand 13,15‐di‐cisisomers were assigned. The vibrational modes assigned to the Raman bands characteristic of thecisisomers were analysed in detail.
Raman scattering from phonons in MnCO3
Authors: Komura H. , Akiyama H. , Fukaya M. , Ishikawa K. 
Published: May 2005

AbstractMeasurements of Raman scattering from the vibronic origin in MnCO3 (rhodochrosite) are reported. The observed five Raman lines (184, 289, 719, 1086 and 1415 cm−1) are identified with and classified into the relevant phonon modes. Those lines show the theoretically expected polarization characteristics.
Phospholipid—protein molecular interactions in relation to immunological processes: 1—Raman spectroscopic and calorimetric studies of phospholipidpolyglycine molecular interactions in model membranes
Authors: Bertoluzza A. , Bonora S. , Fini G. , Morelli M. A. , Simoni R. 
Published: May 2005

AbstractDipalmitoylphosphatidylcholine (DPPC)‐polyglycine and dimyristoylphosphatidylcholine (DMPC)‐polyglycine systems have been studied by Raman spectroscopy and differential scanning calorimetry. The results of both techniques indicate that the interactions are confined to the lipid‐water interface. Some penetration is observed in DMPC systems. The presence of cholesterol does not change the surface character of the interaction of the lipids with polyglycine molecules. Because of the similarity of the behaviour of the two lipids, DMPC can be used instead of DPPC in studies with artificial membranes. DMPC has the advantage of a lower Tm. Since lipid‐water interactions define the conformational state of extrinsic proteins and consequently their biological behaviour, these surface interactions could be a first approach to an understanding of the mechanism of processes such as the immunological response.
High‐temperature infrared and Raman spectra of aluminium chloride dimer and monomer in the vapour phase
Authors: Tomita T. , Sjøgren C. E. , Klaeboe P. , Papatheodorou G. N. , Rytter E. 
Published: May 2005

AbstractThe infrared spectra of aluminium chloride vapour (Al2Cl6 and AlCl3) including AlCl6 and AlCl6 at 473–843 K were measured in the region 700–50 cm−1 with an evacuable Fourier transform spectrometer by transmission and emission techniques. Evacuable cells of nickel were employed having windows of type IIa diamond and sealed with gold O‐rings. Raman spectra of Al2Cl6 vapour at ca 500 K and of AlCl3 at 1075 K with pressures from 0.3 to 10 atm were recorded, polarization measurements were carried out and additional spectra of the 35Cl and 37Cl compounds were obtained. The dimer spectra were interpreted in terms of D2h symmetry. All the nine Raman‐active and seven of the infrared‐active dimer fundamentals were assigned. The IR active mode ν10(B1u), expected below 40 cm−1, and the inactive mode ν5(Au) were left unassigned. The monomer spectra were interpreted in terms of D3h symmetry and all four fundamentals were assigned. A dimer force field, involving 12 independent force constants, was derived. The calculated frequencies were fitted with a least‐squares programme to 30 observed fundamentals of AlCl6 and AlCl6 and 14 additional isotopic shifts transferred from previous matrix isolation spectra. A complete force field for the monomer was derived, using the four observed fundamentals and seven isotopic shifts transferred from previously reported matrix isolation spectra.
Self‐association of dimethyl sulphoxide and its dipolar interactions with water: Raman spectral studies
Authors: Sastry M. I. S. , Singh Surjit 
Published: May 2005

AbstractRaman spectra of solutions of dimethyl sulphoxide (DMSO) in carbon tetrachloride (CCl4) and water are reported for both parallel and perpendicular polarizations in the SO stretching region. The various bands obtained were subjected to Gaussian band fittings. It was observed that the bands for solutions in CCl4 may be fitted satisfactorily by considering four components and those for solutions in water may be fitted by considering five components. It is inferred that the band at ca 1070 cm−1 observed in the spectra of DMSO in CCl4 belongs to the SO stretching mode of free DMSO, whereas the two bands observed at ca 1058 cm−1 and ca 1040 cm−1 belong to out‐of‐phase and in‐phase SO stretchings of the cyclic dimer. The low‐frequency band at ca 1025 cm−1 is assigned to linear dimer/higher polymers. Aqueous solutions of DMSO show an additional band at ca 1010 cm−1 due to DMSO hydrogen‐bonded with water.
A divided‐disc method for the measurement of the intensity of resonance Raman bands of solid samples
Authors: Machida Katsunosuke , Tsukamoto Ikuko 
Published: May 2005

AbstractA method utilizing divided KBr discs has been developed for estimating the relative intensities of the resonance Raman bands of different samples in the solid state. The relationship between the band intensity and the sample concentration in the disc is described on the basis of the Kubelka‐Munk theory of diffuse reflection. The utility of the method was checked by using crystalline methyl orange and potassium sulphate as the sample and reference materials, respectively. By comparing the measured and calculated intensities, the Raman scattering coefficient of the NN stretching band of methyl orange at 1420 cm−1 was estimated to be 440±90 times as large as that of the 984 cm−1 band of potassium sulphate.
The CH3 asymmetric stretchings of p‐halogenotoluenes
Authors: Kanesaka Isao , Satozaki Yoshiko , Kiyokawa Yoshinobu , Kawai Klyoyasu 
Published: May 2005

AbstractThe vibrational spectra of p‐halogenotoluenes and o‐fluorotoluene in the region of the CH3 asymmetric stretchings are reported. The observed bands at 2997, 2987, 2975 and 2945 cm−1 at 77 K in p‐fluorotoluene are asslgned to the B2, A1, A2 and B1 modes, respectively, on the basis of the C20 symmetry. Two Raman bands at 2971 and 2945 cm−1 at 77 K in p‐chlorotoluene are assigned to the B2 and B1 modes, respectively, where the former in the liquid state is a polarized band and is assigned also to the A1 mode. This is also true for p‐bromotoluene.