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Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?

Abstract : In this paper, we assess the ability of various intrinsic molecular and atomic descriptors, grounded in the conceptual density functional theory and the quantum theory of atoms-in-molecules frameworks, to predict the electrophilicity of Michael acceptors, which are fundamental organic reagents involved in the formation of carbon–carbon bonds. To this aim, linear and multilinear regressions between these theoretical properties and the experimental values gathered in Mayr-Patz’ scale were performed. The relevance of quantum chemical descriptors are then discussed.
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https://hal-normandie-univ.archives-ouvertes.fr/hal-02024503
Contributor : Madeleine Roux-Merlin <>
Submitted on : Tuesday, February 19, 2019 - 11:09:48 AM
Last modification on : Thursday, July 2, 2020 - 3:29:19 AM

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Guillaume Hoffmann, Vincent Tognetti, Laurent Joubert. Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?. Journal of Molecular Modeling, Springer Verlag (Germany), 2018, 24 (10), pp.281. ⟨10.1007/s00894-018-3802-9⟩. ⟨hal-02024503⟩

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