Linked Life Data

21351729

Source:http://linkedlifedata.com/resource/pubmed/id/21351729

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11
pubmed:dateCreated
2011-3-18
pubmed:abstractText
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.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Mar
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
24
pubmed:volume
115
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
2325-31
pubmed:year
2011
pubmed:articleTitle
The Fukui potential and the capacity of charge and the global hardness of atoms.
pubmed:affiliation
Departamento de Física, Facultad de Ciencias, Universidad de Chile, 653-Santiago, Chile. cardena@macul.ciencias.uchile.cl
pubmed:publicationType
Journal Article