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.