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Title
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The first principle computational study for the competitive mechanisms of oxidative aromatization of 2‑substituted imidazolines using KMnO4/ SiO2
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Type
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JournalPaper
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Keywords
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2-Substituted imidazolines · Imidazoles · Oxidative agents · KMnO4/SiO2 · Concerted mechanism · E1cb mechanisms · Anomeric effect · DFT method · Molecular modeling
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Abstract
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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 (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.
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Researchers
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ma z (Fourth Researcher), Fatemeh Ghasemhezaveh (Third Researcher), ako َ Yari (Second Researcher), Avat Taherpour (First Researcher)
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