UNDERSTANDING THE MECHANISM OF THE (3+2) CYCLOADDITION REACTION OF 3,4-DIHYDRO-2<i>H</i>-PYRROLE 1-OXIDE WITH <i>trans</i>-BUT-2-ENOL

Boulanouar Messaoudi

Understanding the mechanism of the 1,3-dipolar cycloaddition reaction of a cyclic nitrone with trans-but-2-enol

Авторы

Boulanouar Messaoudi Ecole Supérieure en Sciences Appliquées de Tlemcen, ESSA-Tlemcen, BP 165 RP Bel Horizon, Tlemcen 13000. Laboratory of ToxicoMed, Faculty of Medicine, University of Abou-Bekr Belkaïd, 13000, Tlemcen

Ключевые слова:

(3+2) cycloaddition reaction, B3LYP, M062X, ωB97XD, mechanism, reactivity indices

Аннотация

The cycloaddition of the 3,4-dihydro-2H-pyrrole 1-oxide with trans-but-2-enol was investigated in detail at the B3LYP/6-31G(d), M062X/6-31G(d), and ωB97XD/6-311G(d,p) theoretical levels. The nucleophilic and electrophilic natures as well as the most reactive sites of both reactants have been determined via global and local indices. This study successfully revealed the mechanism of the reaction, and the formed products were found to be favored products with one of them being slightly more stable. A good agreement to the experimental outcomes has been established.