DFT study on the synthesis of trifluoroacetophenone from palladium complex LPd(Ph)CF (L = Xantphos or DtBPF) and CO.

The carbonylative trifluoromethylation reaction mechanism of palladium complex LPd(Ph)CF (L = Xantphos or DtBPF) and CO to synthesize trifluoroacetophenone was calculated using the density functional theory B3LYP method. In this paper, we conducted a computational study on the competition mechanism of two different products trifluorotoluene and trifluoroacetophenone. The calculation result reveals (1) CO insertion and reduction-elimination are two key steps in palladium-catalyzed reactions; (2) for the palladium complex (Xantphos)Pd(Ph)CF, the resulting product trifluoroacetyl has a lower activation energy and higher reactivity; and (3) for the metal palladium ligand DtBPF, the small energy difference between the two products indicates that the stereoselectivity of the product is relatively poor.