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Please use this identifier to cite or link to this item: http://hdl.handle.net/1993/2911

Title: Ab initio analysis of C-H and C-C stretching intensities in Raman spectra of hydrocarbons
Authors: Gough, KM
Dwyer, JR
Dawes, R
Keywords: hydrocarbons
Raman scattering intensities
molecular polarizability
polarizability derivatives
theory of atoms in molecules
TRACE SCATTERING INTENSITIES
HARMONIC FORCE-FIELD
POLARIZABILITY DERIVATIVES
MOLECULAR POLARIZABILITY
DIPOLE POLARIZABILITIES
THEORETICAL-ANALYSIS
PARAMETERS
ATOMS
CYCLOHEXANE
ALKANES
Issue Date: 31-Mar-2005
Citation: 0706-0661; CAN J PLANT PATHOL, JAN-MAR 2005, vol. 27, no. 1, p.71 to 77.
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.
URI: http://hdl.handle.net/1993/2911
DOI: http://dx.doi.org/10.1139/v00-098
Appears in Collection(s):Research Publications (UofM Student, Faculty and Staff only access)

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