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An information-theoretic resolution of the ambiguity in the local hardness.
Heidar Zadeh, Farnaz; Fuentealba, Patricio; Cárdenas, Carlos; Ayers, Paul W.
Afiliação
  • Heidar Zadeh F; Dept. of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario, Canada.
Phys Chem Chem Phys ; 16(13): 6019-26, 2014 Apr 07.
Article em En | MEDLINE | ID: mdl-24553911
The 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.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2014 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2014 Tipo de documento: Article