An information-theoretic resolution of the ambiguity in the local hardness

dc.creatorHeidar Zadeh, Farnaz
dc.creatorFuentealba Rosas, Patricio
dc.creatorCardenas Valencia, Carlos
dc.creatorAyers, Paul W.
dc.date.accessioned2018-12-20T14:14:18Z
dc.date.available2018-12-20T14:14:18Z
dc.date.created2018-12-20T14:14:18Z
dc.date.issued2014
dc.identifierPhysical Chemistry Chemical Physics, 16 (13): 6019-6026, 2014
dc.identifier14639076
dc.identifier10.1039/c3cp52906a
dc.identifierhttps://repositorio.uchile.cl/handle/2250/155093
dc.description.abstractThe ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed local hardness is derived by using the atomic hardnesses as a reference distribution; a pointwise local hardness is derived by using the uniform electron gas as a reference distribution. This information-theoretic condensed local hardness is tested by examining electrophilic attack on some substituted pyridines
dc.languageen
dc.publisherRoyal Society of Chemistry
dc.sourcePhysical Chemistry Chemical Physics
dc.subjectDensity-functional theory
dc.subjectElectronic population analysis
dc.subjectMolecular wave-functions
dc.subjectHard/soft-acid/base principle
dc.subjectDescribing chemical-reactions
dc.subjectFractional particle number
dc.subjectGeometric mean prnciple
dc.subjectNegative Fukui functions
dc.subjectAcid-base principle
dc.subjectSoft acids
dc.titleAn information-theoretic resolution of the ambiguity in the local hardness
dc.typeArtículo de revista


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