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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.
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https://hal-normandie-univ.archives-ouvertes.fr/hal-02046312
Contributor : Madeleine Roux-Merlin <>
Submitted on : Friday, February 22, 2019 - 3:40:25 PM
Last modification on : Thursday, July 2, 2020 - 3:28:59 AM

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Vincent Tognetti, Samir Bouzbouz, Laurent Joubert. A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes. Journal of Molecular Modeling, Springer Verlag (Germany), 2017, 23 (1), pp.5. ⟨10.1007/s00894-016-3173-z⟩. ⟨hal-02046312⟩

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