Fluorination reaction on an inactive sp3 CH bond mediated by manganese porphyrin catalysts: A theoretical study

Abstract Density functional theory (DFT) was used to theoretically explore the catalytic efficiency of four manganese porphyrin catalysts on the substrate of cyclohexyl radical. Mother ring of the manganese porphyrin catalysts is porphine, and the meso-substituted groups are 2,4,6-trimethylphenyl, 1-naphthyl, 2-naphthyl, 4-biphenyl, respectively. Geometry optimizations and frequency calculations of the reactants, transition states, and products were performed at B3LYP/BS level for the four catalytic reaction channels. Based on the obtained potential energy surfaces information, the catalytic reaction channel of catalyst1 and catalyst2 are most efficient due to the lower reaction energy barrier; herein catalyst1 and catalyst2 are promising optimum fluorinating agents among the studied four catalysts.