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.
- 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
Available at: http://works.bepress.com/richard_dawes/34/