The first principle computational study for the competitive mechanisms of oxidative aromatization of 2-substituted imidazolines using KMnO4/SiO2

摘要

The efficiently oxidized various types of 2-substituted imidazolines to the corresponding imidazoles using potassium permanganate supported on silica gel (KMnO4/SiO2) under mild conditions and at room temperature have been reported before. In this study, the competitive concerted, catalytic stepwise (E (1) cb' (Cat) .) and E (1) cb' mechanisms of the oxidative aromatization process of 2-imidazolines to the corresponding imidazoles using KMnO4/SiO2 have been theoretically investigated by DFT-B3LYP/6-31G** method. The achieved data from this computational study confirmed that the reaction occurs by stepwise E (1) cb' mechanism on the basis of the anomeric effect.