Sigma-pi separation of the electron localization function and aromaticity

Santos, JC; Tiznado, W; Contreras R.; Fuentealba P.

Abstract

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 ? and ELF? 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 ? aromatic electrons and the ? system in the plane of the molecules was obtained in the all-metal aromatic compounds.

Más información

Título según WOS: Sigma-pi separation of the electron localization function and aromaticity
Título según SCOPUS: Sigma-pi separation of the electron localization function and aromaticity
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 120
Número: 4
Editorial: AIP Publishing
Fecha de publicación: 2004
Página de inicio: 1670
Página final: 1672
Idioma: English
Notas: ISI, SCOPUS