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Un nouveau descripteur de la réactivité chimique : étude théorique et applications à la sélectivité de quelques réaction chimiques

Abstract : The prediction of the reactivity and the selectivity of a chemical process is critical. Conceptual Density Functional Theory (Conceptual DFT) is the theoretical framework in which all the global and local indexes aiming to describe the chemical reactivity have been rationalized. The description of a chemical process in terms of derivatives of the electronic energy with respect of either the number of electron (N) or the external potential [v(r)], provides a definition of each index. In this work a new dual descriptor that characterizes the variations of the absolute hardness when the external potential changes have been proposed. It has been regarded through three different theoretical points of view: its relations with the Fukui functions; its links with the covalent interaction energy; and finally its compliance with the Principle of Maximum Hardness. It appears from the three studies that the sign of the descriptor is able to characterize the electrophilic/nucleophilic behavior of a molecular site. Finally, the descriptor has been tested through of some classical organic reactions. All the predictions are in agreement with the experimental results.
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https://tel.archives-ouvertes.fr/tel-00263564
Contributor : Christophe Morell <>
Submitted on : Wednesday, March 12, 2008 - 2:34:42 PM
Last modification on : Wednesday, November 4, 2020 - 1:56:04 PM
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Christophe Morell. Un nouveau descripteur de la réactivité chimique : étude théorique et applications à la sélectivité de quelques réaction chimiques. Autre. Université Joseph-Fourier - Grenoble I, 2006. Français. ⟨tel-00263564⟩

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