LAUSR

AbstractThe 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 (E1cb′Cat.) and E1cb′ 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 E1cb′ mechanism on the basis of the anomeric effect.