Infrared and Raman spectra, conformational stability, and ab initio calculations of trans-1-fluoro-2-butene and 3-fluoro-2-methylpropene

Mengzhang Zhen; Howard Z. Qiu; James R. Durig; Douglas T. Durig

doi:10.1117/12.166739

31 January 1994 Infrared and Raman spectra, conformational stability, and ab initio calculations of trans-1-fluoro-2-butene and 3-fluoro-2-methylpropene

Mengzhang Zhen, Howard Z. Qiu, James R. Durig, Douglas T. Durig

Author Affiliations +

Proceedings Volume 2089, 9th International Conference on Fourier Transform Spectroscopy; (1994) https://doi.org/10.1117/12.166739
Event: Fourier Transform Spectroscopy: Ninth International Conference, 1993, Calgary, Canada

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.

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Mengzhang Zhen, Howard Z. Qiu, James R. Durig, and Douglas T. Durig "Infrared and Raman spectra, conformational stability, and ab initio calculations of trans-1-fluoro-2-butene and 3-fluoro-2-methylpropene", Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); https://doi.org/10.1117/12.166739

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