Fig. 8: Plausible pathway for the formation of 7 and selected optimized structures of transition states and intermediates.

DFT-computed free energy profile (in kcal/mol) at the SMD(toluene)-M06-2X-D3/def2-TZVP//M06-2X/def2-SVP level.

DFT-computed free energy profile (in kcal/mol) at the SMD(toluene)-M06-2X-D3/def2-TZVP//M06-2X/def2-SVP level.