Sigma-pi separation of the electron localization function and aromaticity

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

Resultado de la investigación: Contribución a una revistaArtículo

155 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 originalInglés
Páginas (desde-hasta)1670-1672
Número de páginas3
PublicaciónJournal of Chemical Physics
Volumen120
N.º4
EstadoPublicada - 22 ene 2004

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella Profundice en los temas de investigación de 'Sigma-pi separation of the electron localization function and aromaticity'. En conjunto forman una huella única.

  • Citar esto

    Santos, J. C., Tiznado, W., Contreas, R., & Fuentealba, P. (2004). Sigma-pi separation of the electron localization function and aromaticity. Journal of Chemical Physics, 120(4), 1670-1672.