Ab Initio Analysis of C-H and C-C Stretching Intensities in Raman Spectra of Hydrocarbons
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.
K. M. Gough et al., "Ab Initio Analysis of C-H and C-C Stretching Intensities in Raman Spectra of Hydrocarbons," Canadian Journal of Chemistry, vol. 78, no. 7, pp. 1035-1043, NRC Research Press (Canadian Science Publishing), Jan 2000.
The definitive version is available at http://dx.doi.org/10.1139/v00-098
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
International Standard Serial Number (ISSN)
Article - Journal
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