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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.
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Submitted on : Monday, November 16, 2015 - 2:51:12 PM
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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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