Theoretical and experimental studies on the tetrafluoroethylene dication
- 1 January 1984
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 17,p. 1187-1188
- https://doi.org/10.1039/c39840001187
Abstract
C2F4 2+ is accessible by charge stripping from C2F4·+ with Qmin.= 19.0 eV for C2F4·+→C2F4 2+ which is in good agreement with the vertical ionization energy of 19.33 eV predicted by ab initio molecular orbital calculations (4-31G//4-31G); according to these calculations the planar (D2h) form of C2F4 2+ corresponds to the global minimum, being 3.5 kcal mol–1(14.6 kj mol –1) more stable than its perpendicular (D2d) isomer in distinct contrast to the analogous ethylene dication species for which the perpendicular form represents the global minimum on the C2H4 2+ potential energy surface.Keywords
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