Fig. 8: Computational mechanistic study on the plausible mechanism.

Free-energy profiles of reaction pathways computed at the DFT/B3LYP(D3BJ)/def2-SVP//M06-2X/def2-TZVPP/SMD (THF) level of theory. The geometries of the transition states are illustrated below, with the key bond lengths indicated in Angstrom (Å).