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Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?
Guillaume Hoffmann1, Vincent Tognetti2, Laurent Joubert3
1COBRA UMR 6014 & FR 3038, INSA Rouen, CNRS, Université de Rouen Normandie, 1 rue Tesniére, 76821, Mont St Aignan, France.
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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