Atomic electronegativities in molecules

Abstract : In this letter, we propose a straightforward evaluation of atomic electronegativities within the framework of Bader's atoms-in-molecules theory, based on the basin decomposition of the molecular electronic chemical potential derived from the Kohn-Sham equations through the non-interacting kinetic energy. The use of such atomic descriptors for reactivity purposes is then illustrated on the prediction of the electrophilicity of carbon atoms in organic reagents.
Type de document :
Article dans une revue
Chemical Physics Letters, Elsevier, 2015, 635, pp.111-115. 〈10.1016/j.cplett.2015.05.057〉
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Soumis le : lundi 16 novembre 2015 - 14:51:12
Dernière modification le : mardi 19 février 2019 - 11:14:08



Vincent Tognetti, Christophe Morell, Laurent Joubert. Atomic electronegativities in molecules. Chemical Physics Letters, Elsevier, 2015, 635, pp.111-115. 〈10.1016/j.cplett.2015.05.057〉. 〈hal-01229352〉



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