The ΔG values were also calculated at the B3LYP/6-31G(d) level using PCM with triethylamine as the solvent, and the results are shown in supporting information 3.1. The ΔG values of the reactions are negative, indicating that the reactions occur spontaneously in triethylamine.
Reaction mechanism and transition states.
Scheme 3. 1,3-Dipolar cycloaddition of α-chlorobenzaldoxime and isatin.