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Elsevier, Chemical Physics Letters, 4-6(425), p. 342-346

DOI: 10.1016/j.cplett.2006.05.003

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Theoretical support for using the Df(r) descriptor

Journal article published in 2006 by Christophe Morell, André Grand, Alejandro Toro-Labbé ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The Δf(r) descriptor characterizes the variations of the absolute hardness when the external potential changes. In this work, the Δf(r) descriptor is 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.