Fig. 2. Computational analysis (M06/6-311G(d,p), SMD PhCF₃, 388.15 K) of Ti-catalyzed oxidative amination of 1a. Free energies reported in kcal mol⁻¹. Both a monometallic pathway (blue) and bimetallic pathway (red) are energetically feasible. Similarly, catalyst species with a ligated pyridine (black) or without ligated pyridine (grey) also possible, although the ligated pyridine pathway is lower in energy.