Ab Initio Analysis of C-H and C-C Stretching Intensities in Raman Spectra of Hydrocarbons

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

International Standard Serial Number (ISSN)

0008-4042

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

01 Jan 2000

Link to Full Text

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