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Stable and less stable conformers of fluorobutadienes: an ab initio SCF-MO study

✍ Scribed by P.J.A. Ribeiro-Claro

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 601 KB
Volume: 188
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)90027-k

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✦ Synopsis

Ab initio SCF-MO calculations at the 3-21G P level with full geometry optimization were performed for cis-1, trans-l-and 2 fluoro-I ,3-butadiene. The critical points for the rotation around the central C-C bond arc located and discussed. Trans-l-fluorobutadiene has a stable gauche form ( f?= 40.0" ), lying 9. I kJ mol-' above the s-trans minimum, close to the values found for butadiene itself (O= 38. I ', AE= 10.2 kJ mol-' ). The second stable conformer of cis-l-fluorobutadiene is a planar s-cis structure, favoured by an attractive H...F interaction. 2.fluorobutadiene displays a shallow potential curve in the s-cis configuration, with a difference of only0.2 kJ mol-' between the minimum (8= 19.2") and the planar form.

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