The Fukui potential and the capacity of charge and the global hardness of atoms

Carlos Cárdenas, William Tiznado, Paul W. Ayers, Patricio Fuentealba

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)

Abstract

In the course of a reaction it is the shape of the Fukui potential that guides a distant reagent toward the site where an electrophile/nucleophile is willing to accept/donate charge. In this paper we explore the mathematical characteristics of the Fukui potential and demonstrate its relationship to the hardness and the ability of an atom in a molecule to change its charge. The Fukui potential not only determines the active site for electron transfer, but it also approximates the distribution of hardness of a molecule: it is the Coulomb contribution to the frontier local hardness. The Fukui potential at the position of the nuclei is equal to the variation of the chemical potential with the nuclear charge and therefore measures the sensitivity of the system to changes in atom type. In the specific case of atoms and slightly charged ions, the Fukui potential at the nucleus measures the hardness. The strong correlation between the hardness and the Fukui potential at the nucleus suggests that the Fukui potential at the nucleus is an alternative definition for the chemical hardness.

Original languageEnglish
Pages (from-to)2325-2331
Number of pages7
JournalJournal of Physical Chemistry A
Volume115
Issue number11
DOIs
Publication statusPublished - 24 Mar 2011

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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