Ab initio analysis of C-H and C-C stretching intensities in Raman spectra of hydrocarbons

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dc.contributor.authorGough, KM
dc.contributor.authorDwyer, JR
dc.contributor.authorDawes, R
dc.date.accessioned2007-10-09T17:58:39Z
dc.date.available2007-10-09T17:58:39Z
dc.date.issued2005-03-31
dc.description.abstractMolecular 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.en
dc.format.extent199340 bytes
dc.format.mimetypeapplication/pdf
dc.identifier.citation0706-0661; CAN J PLANT PATHOL, JAN-MAR 2005, vol. 27, no. 1, p.71 to 77.en
dc.identifier.doihttp://dx.doi.org/10.1139/v00-098
dc.identifier.urihttp://hdl.handle.net/1993/2911
dc.language.isoengen_US
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dc.rightsopen accessen_US
dc.statusPeer revieweden
dc.subjecthydrocarbonsen
dc.subjectRaman scattering intensitiesen
dc.subjectmolecular polarizabilityen
dc.subjectpolarizability derivativesen
dc.subjecttheory of atoms in moleculesen
dc.subjectTRACE SCATTERING INTENSITIESen
dc.subjectHARMONIC FORCE-FIELDen
dc.subjectPOLARIZABILITY DERIVATIVESen
dc.subjectMOLECULAR POLARIZABILITYen
dc.subjectDIPOLE POLARIZABILITIESen
dc.subjectTHEORETICAL-ANALYSISen
dc.subjectPARAMETERSen
dc.subjectATOMSen
dc.subjectCYCLOHEXANEen
dc.subjectALKANESen
dc.titleAb initio analysis of C-H and C-C stretching intensities in Raman spectra of hydrocarbonsen
dc.typejournal articleen_US
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