Abstract
The 1,2-fluorine shift rearrangement of CF 3 CH to CF 2 =CHF has been studied by ab initio molecular orbital calculations. The effects of basis functions, electron correlation and zero-point energy (ZPE) are considered. The reaction on the singlet potential energy surface has been computed to be exothermic with a vibrationally corrected MP4SDTQ/6-31++G ** reaction energy of 60.1 kcal mol -1 and a shift barrier of 23.5 kcal mol -1 which compares well with the experimental estimate of 29±4 kcal mol -1 . On the triplet surface, the reaction is, however, endothermic, and the corresponding energies are 6.05 and 16.0 kcal mol -1 at the PMP4SDTQ/6-31++G ** +ZPE level of theory
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