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Title: Contrôle thermodynamique et cinétique de la cycloaddition dipolaire-1,3d’une nitrone avec alcéne
Authors: Boucif, Soumia
Keywords: Reactions dipolar 1.3; Regioselectivity; Stereoselectivity ; FMO; Conceptual DFT; Theory of transition state, the theory Houk, thermodynamic study
Issue Date: Jun-2018
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.
Appears in Collections:Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie (FSESNV)

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