Fig. 4: DFT calculated free energy profile of oxidative functionalization of arene 1a.
Calculations were performed at the level of B3LYP-D3/def2-TZVP-SMD(Acetonitrile)//B3LYP-D3/6-31 G (d)-LANL2DZ.
Fig. 4: DFT calculated free energy profile of oxidative functionalization of arene 1a. | Nature Communications
