Condensation of the highest occupied molecular orbital within the electron localization function domains

E. Chamorro, M. Duque, C. Cárdenas, J. Santos, W. Tiznado, P. Fuentealba

Resultado de la investigación: Article

13 Citas (Scopus)

Resumen

Use of regions of space defined by topological analysis of electron localization function (ELF) as reactivity descriptors is explored. By starting from the fact that the ELF presents high values in the regions where it is most probable to find an electron pair and that the square of the HOMO is a good measure of the reactivity of a molecule, it is proposed that the integration of the square of the HOMO over the volumes defined by the ELF should be a local index for predicting the most nucleophilic site of a molecule. We present here some computational results on simple systems in order to get some insights about this possibility.

Idioma originalEnglish
Páginas (desde-hasta)419-424
Número de páginas6
PublicaciónJournal of Chemical Sciences
Volumen117
N.º5
DOI
EstadoPublished - 1 ene 2005

Huella dactilar

Molecular orbitals
Condensation
Electrons
Molecules

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

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Condensation of the highest occupied molecular orbital within the electron localization function domains. / Chamorro, E.; Duque, M.; Cárdenas, C.; Santos, J.; Tiznado, W.; Fuentealba, P.

En: Journal of Chemical Sciences, Vol. 117, N.º 5, 01.01.2005, p. 419-424.

Resultado de la investigación: Article

TY - JOUR

T1 - Condensation of the highest occupied molecular orbital within the electron localization function domains

AU - Chamorro, E.

AU - Duque, M.

AU - Cárdenas, C.

AU - Santos, J.

AU - Tiznado, W.

AU - Fuentealba, P.

PY - 2005/1/1

Y1 - 2005/1/1

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KW - Electron localisation functions (ELF)

KW - Fukui function

KW - Highest occupied molecular orbital

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