fig6
Figure 6. Computational mechanistic studies. (A) Model reaction used for DFT calculations; (B) Energy profile for oxidative addition process. Gibbs free energies are given in kcal/mol. Computations at the B3LYP-D3(BJ)/SDD for Ni, 6-311G(d,p) for Br, 6-31G(d,p) level. Selected bond distances are given in Å.
