Fig. 7: Mechanistic investigations for the first HDF process by DFT calculations.

Energy profiles for mono-HDF of 2c by 1 in acetonitrile calculated at the (SMD)-M06-2X/6-311 + +G(2df,2p)//(SMD)-M06-2X/6-31 + G(d) level of theory. All energies are in kcal mol⁻¹.