Sigma-pi separation of the electron localization function and aromaticity
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 |