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The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms

Authordc.contributor.authorCárdenas Valencia, Carlos es_CL
Authordc.contributor.authorTiznado Vásquez, William es_CL
Authordc.contributor.authorAyers, Paul W. 
Authordc.contributor.authorFuentealba Rosas, Patricio es_CL
Admission datedc.date.accessioned2011-10-05T12:32:48Z
Available datedc.date.available2011-10-05T12:32:48Z
Publication datedc.date.issued2011-02-25
Cita de ítemdc.identifier.citationJOURNAL OF PHYSICAL CHEMISTRY A, Volume: 115, Issue: 11, Pages: 2325-2331, 2011es_CL
Identifierdc.identifier.issn1089-5639
Identifierdc.identifier.urihttp://repositorio.uchile.cl/handle/2250/119314
General notedc.descriptionArtículo de publicación ISIes_CL
Abstractdc.description.abstractIn 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.es_CL
Patrocinadordc.description.sponsorshipResearch support from Fondecyt through the Grants 11090013, 1080184, and 11090431 is acknowledged.es_CL
Lenguagedc.language.isoenes_CL
Publisherdc.publisherAMER CHEMICAL SOCes_CL
Keywordsdc.subjectDENSITY-FUNCTIONAL THEORYes_CL
Títulodc.titleThe Fukui Potential and the Capacity of Charge and the Global Hardness of Atomses_CL
Document typedc.typeArtículo de revistaes_CL


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