Fig. 3. Free energy profile for oxidation of LCuIBr through the oxidative addition (TS-N-F-Br) and F-atom transfer pathways (TS-F-Br). Bond distances (in Å) are shown in black and Mulliken spin density values (in |e|) are shown in blue. For simplicity, only the pathways through the lowest energy electronic states are shown (see the ESI† for more details).
