Sigma-pi separation of the electron localization function and aromaticity

J. C. Santos, W. Tiznado, R. Contreas, P. Fuentealba

Resultado de la investigación: Article

147 Citas (Scopus)

Resumen

The topological analysis of the sigma-pi separation of the electron localization function (ELF) to evaluate the aromaticity of planar compounds using the bifurcation values was described. The topology of the ELF σ and ELFπ functions were used to quantify the resonance concept. The aromaticity of aromatic compounds such as B 6CO6, Al42- and N5 were described by the highest bifurcation values. The stability from the two π aromatic electrons and the σ system in the plane of the molecules was obtained in the all-metal aromatic compounds.

Idioma originalEnglish
Páginas (desde-hasta)1670-1672
Número de páginas3
PublicaciónJournal of Chemical Physics
Volumen120
N.º4
EstadoPublished - 22 ene 2004

Huella dactilar

Electrons
aromatic compounds
Aromatic compounds
electrons
Bifurcation (mathematics)
topology
Metals
Topology
Molecules
metals
molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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Sigma-pi separation of the electron localization function and aromaticity. / Santos, J. C.; Tiznado, W.; Contreas, R.; Fuentealba, P.

En: Journal of Chemical Physics, Vol. 120, N.º 4, 22.01.2004, p. 1670-1672.

Resultado de la investigación: Article

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AU - Contreas, R.

AU - Fuentealba, P.

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