Prédiction par modélisation moléculaire la stéréoséléctivité de certaines reactions d'aldolisation

Abstract

The work presented in this thesis aims to study the stereoselectivity of the aldol reaction. The theoretical study was conducted using the following approaches:  Theory of Frontier Molecular Orbitals (FMO).  Theory of Transition State (TST). The FMO theory makes it possible to study the chemical reactivity of two types of enolates, E- and Z-enolates with formaldehyde in the aqueous phase and in the gas phase. The Zimmerman-Traxler model has been used in modeling the transition states of different aldol reactions. This study makes it possible to predict the major stereoisomers of the aldolization reactions.