Contrôle thermodynamique et cinétique de la cycloaddition dipolaire-1,3d’une nitrone avec alcéne

Abstract

In this work, we theoretically studied the regio and stereo-selectivity in the 1,3- dipolar cycloaddition reaction between nitrone 1 and alkene 2) The theoretical study was conducted using different quantum approaches; in this case, transition state theory, - conceptual DFT and thermodynamic study - The calculations were carried out with the Gaussian 09W program using the DFT method with the functional B3Lyp and the base 6-31G (d), proving to be well suited to the study of the regio and the stereo-selectivity observed experimentally in the system studied. Indeed, - the results obtained are conclusive.