S. H. Schei, Arne Almenningen, Jan Almlöf
1984
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0
Influential Citations
12
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of gaseous 1,2,4,5-tetrafluorobenzene has been studied by electron diffraction at 293 K, and by ab initio calculations. The benzene ring deviates only slightly from D 6h symmetry, the CC(F)C angle being 120.6(3)° in the ED investigation and 120.4° according to the ab initio calculations. The CC bonds are also practically equal, with a mean bond length of 1.388(11) A (ab initio = 1.375 A). The other independent geometry parameters are: r (CF) = 1.343(4) A, r (CH) = 1.085(48) A, and ∠FCC(H) = 119.9(5)° from the ED work. Corresponding ab initio results are 1.375 A, 1.072 A and 119.9°.