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dc.creatorDurig, D. T.en_US
dc.creatorZhen, Mengzhangen_US
dc.creatorDurig, J. R.en_US
dc.date.accessioned2006-06-15T15:21:35Z
dc.date.available2006-06-15T15:21:35Z
dc.date.issued1994en_US
dc.identifier1994-RB-06en_US
dc.identifier.urihttp://hdl.handle.net/1811/13120
dc.descriptionAuthor Institution: Department of Chemistry and Physics, The University of the South; Department of Chemistry and Biochemistry, University of South Carolina; Department of Chemistry, University of Missouri-Kansas Cityen_US
dc.description.abstractThe Raman (3200 to $10 cm^{-1}$) and infrared (3200to $20 cm^{-1}$) spectra of gaseous and solid {trans}-1-fluoro-2-butane, {trans}- $CH_{3}HC=CHCH_{2}F$, have been recorded. Additionally, the Raman spectrum of the liquid with qualitative depolarization data has also been obtained. Variable temperature studies have been carried out with the sample dissolved in xenon. These spectral data have been interpreted on the basis that the molecule exists in the fluid phases as a mixture of the synclinal (fluorine atom oriented {cis} to the double bond) and anticlinal ({gauche}) conformations . In the gaseous phase the synclinal conformer is more stable by $265 \pm 62cm^{-1} (758+ 177$ cal/mol) but in the liquid state the anticlinal conformer is more stable and the only conformer present in the solid state. {Ab initio} gradient calculations employing the $RHF/3-21G^{*}, RHF/6-31G^{*}$ and $MP2/6-31G^{*}$ basis sets predict the synclinal conformer to be more stable.en_US
dc.format.extent101058 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleRAMAN AND INFRARED SPECTRA, CONFORMATIONAL STABILITY AND {AB INITIO} CALCULATIONS OF {TRANS}-1-FLUORO-2-BUTENEen_US
dc.typearticleen_US


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