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dc.creatorCostner, T. G.en_US
dc.creatorLittle, T. S.en_US
dc.creatorDurig, J. R.en_US
dc.creatorDurig, D. T.en_US
dc.date.accessioned2006-06-15T15:06:45Z
dc.date.available2006-06-15T15:06:45Z
dc.date.issued1991en_US
dc.identifier1991-TC-6en_US
dc.identifier.urihttp://hdl.handle.net/1811/12518
dc.descriptionAuthor Institution: Department of Chemistry, University of South Carolina; Departments of Chemistry and Physics, The University of the Southen_US
dc.description.abstractThe far infrared spectrum of gaseous trans-1,3-dichloropropene has been recorded at a resolution of $0.10 cm^{-1}$ in the region of 350 - 50 $cm^{-1}$. The fundamental asymmetric torsional frequencies of the more stable gauche and the higher energy cis conformations have been observed at 85 and 130 $cm^{-1}$, respectively. Several excited states falling to lower frequencies were observed for the cis conformation. From these data the asymmetric torsional potential function governing the internal rotation about the C-C bond has been determined. From studies of the Raman spectrum at variable temperatures, the conformational enthalpy difference has been determined. A complete assignment of the vibrational fundamentals observed from the infrared spectra (3300 - 50 $cm^{-1}$ of the gas and solid and the Raman spectra (3200 - 10 $cm^{-1}$) of all three physical states is proposed. All of these data are compared to the corresponding quantities obtained from ab initio Hartree-Fock gradient calculations employing both the 3-21$G^{*}$ and 6-31$G^{*}$ basis sets.en_US
dc.format.extent125394 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleCONFORMATIONAL STABILITY, BARRIERS TO INTERNAL ROTATION, VIBRATIONAL ASSIGNMENT, AND AB INITIO CALCULATIONS OF TRANS-1,3-DICHLOROPROPENEen_US
dc.typearticleen_US


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