| Author | dc.contributor.author | Heidar Zadeh, Farnaz | |
| Author | dc.contributor.author | Fuentealba Rosas, Patricio | |
| Author | dc.contributor.author | Cardenas Valencia, Carlos | |
| Author | dc.contributor.author | Ayers, Paul W. | |
| Admission date | dc.date.accessioned | 2018-12-20T14:14:18Z | |
| Available date | dc.date.available | 2018-12-20T14:14:18Z | |
| Publication date | dc.date.issued | 2014 | |
| Cita de ítem | dc.identifier.citation | Physical Chemistry Chemical Physics, 16 (13): 6019-6026, 2014 | |
| Identifier | dc.identifier.issn | 14639076 | |
| Identifier | dc.identifier.other | 10.1039/c3cp52906a | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/155093 | |
| Abstract | dc.description.abstract | 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 | |
| Lenguage | dc.language.iso | en | |
| Publisher | dc.publisher | Royal Society of Chemistry | |
| Source | dc.source | Physical Chemistry Chemical Physics | |
| Keywords | dc.subject | Density-functional theory | |
| Keywords | dc.subject | Electronic population analysis | |
| Keywords | dc.subject | Molecular wave-functions | |
| Keywords | dc.subject | Hard/soft-acid/base principle | |
| Keywords | dc.subject | Describing chemical-reactions | |
| Keywords | dc.subject | Fractional particle number | |
| Keywords | dc.subject | Geometric mean prnciple | |
| Keywords | dc.subject | Negative Fukui functions | |
| Keywords | dc.subject | Acid-base principle | |
| Keywords | dc.subject | Soft acids | |
| Título | dc.title | An information-theoretic resolution of the ambiguity in the local hardness | |
| Document type | dc.type | Artículo de revista | |
| dcterms.accessRights | dcterms.accessRights | Acceso a solo metadatos | |
| Cataloguer | uchile.catalogador | apc | |
| Indexation | uchile.index | Artículo de publicación SCOPUS | |
| Indexation | uchile.index | Artículo de publicación ISI | |
| uchile.cosecha | uchile.cosecha | SI | |
