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

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Ayers, Paul W. Fuentealba, Patricio Cárdenas, Carlos Tiznado, William
Description	Author Affiliation: Cárdenas C ( Departamento de Física, Facultad de Ciencias, Universidad de Chile, 653-Santiago, Chile. cardena@macul.ciencias.uchile.cl)
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.
ISSN	10895639
Issue Number	11
Journal	The Journal of Physical Chemistry A
Volume Number	115
e-ISSN	15205215
Language	English
Publisher	American Chemical Society (United States)
Publisher Date	2011-03-24
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical chemistry
Content Type	Text
Resource Type	Article
Subject	Medicine Physical and Theoretical Chemistry

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Generalized charge sensitivity analysis

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

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