title: A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes.
abstract: In this paper, we investigate the reaction mechanism for the synthesis of new functionalized chiral hydroxyamides theoretically, using a concerted density functional theory (DFT)-conceptual DFT-quantum theory of atoms-in-molecules (QTAIM) approach, which casts light on the main physicochemical properties responsible for the observed selectivity. We use a particular nucleophilic addition step to illustrate the strengths of this general strategy, which could, in principle, be applied to unravel the main features of any chemical synthesis.
authors.affiliation: Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France. vincent.tognetti@univ-rouen.fr.
authors.forename: Vincent
authors.initials: V
authors.lastname: Tognetti
authors.affiliation: Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France.
authors.forename: Samir
authors.initials: S
authors.lastname: Bouzbouz
authors.affiliation: Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan Cedex, France.
authors.forename: Laurent
authors.initials: L
authors.lastname: Joubert
keywords: Allylsilanes; Conceptual DFT; Nucleophilic addition; Quantum theory of atoms in molecules (QTAIM)