the first principle computational study for the competitive mechanisms of oxidative aromatization of 2-substituted imidazolines using kmno4/sio2

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.