Figure 1.

Energy profiles calculated for the oxidative cyclization (TS_A−B) and β-Fluorine elimination (TS_B−C) (path 1 in red line), oxidative addition (TS${}_{\text{R}{\text{e}}^{\text{′}}-A^{\prime }}$), ligand substitution (A′ → B′) and alkyne insertion (TS${}_{{\text{B}}^{\text{′}}-C}$) (path 2 in black line). The solvation-corrected relative free energies and electronic energies (in parentheses) are given in kcal/mol.