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Theoretical studies on monofluorination reactions of hydrofluorocarbons (HFCs) over CoF 3 were carried out by ab initio molecular orbital calculation. The energy of radical intermediates in monofluorination was determined. The results obtained are consistent with the experimental regioselectivity of monofluorination for geminal-difluoro HFCs of C 2 ∼ C 4 over CoF 3

Ab Initio Molecular Orbital Study on Monofluorination Reaction of Hydrofluorocarbons over Cobalt Trifluoride