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ΔG values are given in kcal mol–1 and reaction coordinates are depicted in the middle of the cycle. Conditions: PBE-D3/6-311+G(d,p) level of theory and CPCM model to account for solvent effect (DMF). Geometries of 3, TS3-I1, I4, and I4E are given with H atoms omitted for clarity (except vinylic).
