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Article
Ab Initio Analysis of C-H and C-C Stretching Intensities in Raman Spectra of Hydrocarbons
Canadian Journal of Chemistry
  • Kathleen M. Gough
  • Jason R. Dwyer
  • Richard Dawes, Missouri University of Science and Technology
Abstract

Molecular polarizability and changes in the polarizability associated with the stretch of C-C and C-H bonds have been calculated for thirty-four saturated hydrocarbons, including the series of n-alkanes to C15, as well as several cyclo- and bicycloalkanes, propellanes, prismanes, and hedranes. The ab initio results (HF/D95(d,p,)) are compared to experimental Raman trace scattering intensities where such information is available. Possible factors governing trends in the magnitude of the derivatives are considered. For the C-C stretches, chain length and position along the chain are the most important factors for the n-alkanes, whereas strain appears to be significant for the ring and caged structures. For the C-H stretches, the most significant factors are the same as those found in our earlier work: location, type, and orientation relative to the carbon skeleton.

Department(s)
Chemistry
Keywords and Phrases
  • alkane,
  • bicyclo compound,
  • cycloalkane,
  • hydrocarbon, article,
  • atom,
  • calculation,
  • chemical structure,
  • covalent bond,
  • polarization,
  • radiation scattering,
  • Raman spectrometry,
  • Hydrocarbons,
  • Molecular polarizability,
  • Polarizability derivatives,
  • Raman scattering intensities,
  • Theory of atoms in molecules
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2000, NRC Research Press (Canadian Science Publishing), All rights reserved.
Publication Date
1-1-2000
Disciplines
Citation Information
Kathleen M. Gough, Jason R. Dwyer and Richard Dawes. "Ab Initio Analysis of C-H and C-C Stretching Intensities in Raman Spectra of Hydrocarbons" Canadian Journal of Chemistry Vol. 78 Iss. 7 (2000) p. 1035 - 1043 ISSN: 0008-4042
Available at: http://works.bepress.com/richard_dawes/34/