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  • Analytical Chemistry and Spectroscopy  (3)
  • CNDO force method  (1)
  • 1
    Digitale Medien
    Digitale Medien
    Calculation of optimum geometries and force fields by the CNDO/force method (1976)
    Springer
    Theoretical chemistry accounts 43 (1976), S. 185-196 
    Details
    ISSN: 1432-2234
    Schlagwort(e): CNDO force method ; Optimum geometry and force fields
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract CNDO/Force calculations have been performed on a series of molecules, H2CO, F2CO, CF4, CHF3, CH2F2 and CH3F. The optimum geometries and force fields are reported. It is found that the method can successfully predict the geometries of polyatomic molecules. The bending force constants and interaction force constants are, in general, comparable with experimental values both with respect to sign and magnitude. The stretching force constants have higher values than the experimental force constants. However, the trend in stretching force constants of a series of molecules is comparable with that of the corresponding experimental values.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00547258
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  • 2
    Digitale Medien
    Digitale Medien
    Raman spectral studies of ion-molecular interactions of lithium bromide and lithium iodide with dimethyl sulphoxide (1989)
    Chichester [u.a.] : Wiley-Blackwell
    Journal of Raman Spectroscopy 20 (1989), S. 169-179 
    Details
    ISSN: 0377-0486
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Physik
    Notizen: Raman spectra in the C—H and S=O stretching and S=O bending regions are reported for solutions of lithium halides and tetrabutylammonium bromide (TBAB) in dimethyl sulphoxide (DMSO) and DMSO-d6. The C—D stretching band of DMSO-d6 shows two components in solutions of TBAB with DMSO-d6, whereas the C—H stretching band of DMSO for solutions of LiX (X = Br and I) in DMSO show some broadening and asymmetry in the low-frequency region. The S=O stretching bands show changes in band shapes and band contours in solutions of electrolytes in DMSO. Fourier deconvolution of C—H and S=O stretching bands were carried out to gain more information regarding number of components present under the broad structured bands. All the solutions show a significant decrease in the intensity of the S=O bending bands when compared with the neighbouring C—S bending band. The results are discussed in terms of anion- and cation-molecular interactions with DMSO.
    Zusätzliches Material: 14 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jrs.1250200308
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  • 3
    Digitale Medien
    Digitale Medien
    Raman spectral studies of aqueous solutions of non-electrolytes: Dimethylsulfoxide, acetone and acetonitrilePresented at 6th International Conference on Raman Spectroscopy, Bangalore, India (1978). (1982)
    Chichester [u.a.] : Wiley-Blackwell
    Journal of Raman Spectroscopy 13 (1982), S. 178-188 
    Details
    ISSN: 0377-0486
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Physik
    Notizen: Raman 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.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jrs.1250130214
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  • 4
    Digitale Medien
    Digitale Medien
    Self-association of dimethyl sulphoxide and its dipolar interactions with water: Raman spectral studies (1984)
    Chichester [u.a.] : Wiley-Blackwell
    Journal of Raman Spectroscopy 15 (1984), S. 80-85 
    Details
    ISSN: 0377-0486
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Physik
    Notizen: Raman 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.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jrs.1250150203
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