@icorraluam@LatinXChem Hello Ines, thanks for the compliments.
There is indeed a direct correlation between the funcional groups and energy barriers, i.e. the highest barriers were found related with NH2 and the lowest barriers with CH3, which present different donor effects such as +M and +I
@icorraluam@LatinXChem another important relation was that the functionalization modified the electrophilic nature of the reactive C. This said the highest electrophilic C reflected a barrierless reaction and the opposite was observed for the lowest electrophilic C which presented the highest barrier
@RS_Chemist@LatinXChem Bonsoir Rocio,
Thanks it means a lot to me that you like it, I calculated the barriers maintaining the functional with a TZ pseudo-potential and all electron, if I’m not wrong they were ~0.5 kcal.