Another strategy suggested by the energy decomposition analysis is to modify the geometry of the reference molecule to distort the geometry on the gallium site. This is accomplished by tying R 1 and R 2 groups together as shown in structure C in Figure . As a results, the flat GaN 3 active center in the reference molecule becomes pyramidal in C (Figure ) and rotating the C 6 F 4 group perpendicular to the NacNac plane breaks the π-conjugation of a nitrogen lone pair with the π-system of the Ga aromatic ring. These structural changes reduce the C -H activation barrier by the dramatic 36 kJ mol -1 compared to the parent structure (Table ).