Atomic electronegativities in molecules
Résumé
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.