Theoretical study on potential energy surface of the C2HF2O and C2F3O radicals

The potential energy surface of the C 2 HF 2 O and C 2 F 3 O radicals were computed at the B3LYP density functional and the CCSD(T) ab initio levels of theory. For C 2 HF 2 O radical, the resonance dominating methyl radical (HFC –CFO) is found to the most stable isomer, followed by the difluoro acetyl ([F 2 HCCO] ) isomer by 9.9 kcal/mol. However, the most stable C 2 F 3 O radical isomer is trifluoro acetyl radical ([F 3 CCO] ), followed by the methyl isomer (F 2 C –CFO) by 1.8 kcal/mol. Both acetyl radicals are relatively stable towards dissociation of being endothermic with low barriers, while other transformations (cyclization, hydrogen, and fluorine arrangements) are endothermic and have very high barriers.