مشخصات پژوهش

عنوان	The first principle computational study for the competitive mechanisms of oxidative aromatization of 2‑substituted imidazolines using KMnO4/ SiO2
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	2-Substituted imidazolines · Imidazoles · Oxidative agents · KMnO4/SiO2 · Concerted mechanism · E1cb mechanisms · Anomeric effect · DFT method · Molecular modeling
چکیده	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.
پژوهشگران	آوات طاهر پور (نفر اول)، آکو یاری (نفر دوم)، فاطمه قاسم هزاوه (نفر سوم)، محمدعلی زلفی گل (نفر چهارم)