Fig. 2. (A) Mechanism of product 3 formation from intermediate R2, which is taken as a reference point, with total energy values (ΔE, kcal mol−1) denoted by green color and free Gibbs energies (ΔG, kcal mol−1) denoted by red color. (B) Representation of the free energy profile for two possible reaction paths of product 3 formation (see conventional representation of the energy profiles and optimized molecular structures in the ESI†); UBMK/6-311+G(d,p) D3BJ & SMD(DMF).
