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Infrared and Raman spectra, conformational stability, and ab initio calculations of trans-1-fluoro-2-butene and 3-fluoro-2-methylpropene
Author(s): Mengzhang Zhen; Howard Z. Qiu; James R. Durig; Douglas T. Durig
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Paper Abstract

The infrared (3200 to 20 cm-1) and Raman (3200 to 10 cm-1) spectra of gaseous and solid trans-1-fluoro-2-butene, trans-CH3HCequalsCHCH2F, and 3-fluoro-2-methylpropene, CH2equalsC(CH3)CH2F, have been recorded. Additionally, the Raman spectra of the liquids with qualitative depolarization data have also been obtained. These spectral data have been interpreted on the basis that these molecules exist in the fluid phases as a mixture of the low energy synclinal (fluorine atom oriented cis to the double bond) and high energy anticlinal (gauche) conformations. Ab initio calculations employing the RHF/6-31G* and MP2/6-31G* basis sets are consistent with the synclinal conformer being the more stable rotamers for both molecules.

Paper Details

Date Published: 31 January 1994
PDF: 2 pages
Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); doi: 10.1117/12.166739
Show Author Affiliations
Mengzhang Zhen, Univ. of South Carolina (United States)
Howard Z. Qiu, Univ. of South Carolina (United States)
James R. Durig, Univ. of South Carolina (United States)
Douglas T. Durig, Univ. of the South (United States)

Published in SPIE Proceedings Vol. 2089:
9th International Conference on Fourier Transform Spectroscopy
John E. Bertie; Hal Wieser, Editor(s)

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