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- Title
The first principle computational study for the competitive mechanisms of oxidative aromatization of 2-substituted imidazolines using KMnO/SiO.
- Authors
Taherpour, Avat; Yari, Ako; Ghasemhezaveh, Fatemeh; Zolfigol, Mohammad
- Abstract
The efficiently oxidized various types of 2-substituted imidazolines to the corresponding imidazoles using potassium permanganate supported on silica gel (KMnO/SiO) under mild conditions and at room temperature have been reported before. In this study, the competitive concerted, catalytic stepwise ( E cb′.) and E cb′ mechanisms of the oxidative aromatization process of 2-imidazolines to the corresponding imidazoles using KMnO/SiO 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 cb′ mechanism on the basis of the anomeric effect.
- Subjects
AROMATIZATION; IMIDAZOLINES; SILICON oxide; POTASSIUM permanganate; SILICA gel
- Publication
Journal of the Iranian Chemical Society, 2017, Vol 14, Issue 12, p2485
- ISSN
1735-207X
- Publication type
Article
- DOI
10.1007/s13738-017-1183-0