Conformational stability of trans-1-fluoro-2-butene

Variable temperature infrared studies of trans-1-fluoro-2-butene, trans-CH3HCCHCH2F, have been carried out with the sample dissolved in liquid 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 orie...

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Bibliographic Details
Published in:Journal of molecular structure 1995-04, Vol.349, p.1-4
Main Authors: Durig, D.T., Herrebout, W.A., Zhen, Mengzhang, Durig, J.R.
Format: Article
Language:English
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Summary:Variable temperature infrared studies of trans-1-fluoro-2-butene, trans-CH3HCCHCH2F, have been carried out with the sample dissolved in liquid 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 and the synclinal conformer is more stable by 130 ± 40 cm−1 (372 ± 114 cal/mol). Ab initio calculations have been carried out utilizing the RHF6–31G∗∗The N.F.W.O. (Belgium) is acknowledged for a grant in support of W.A.H. to carry out this research. and MP26–31G∗ basis sets which predicted the cis rotamer more stable than the gauche form which is consistent with the experimental results.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(95)08694-Q