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.
|Número de páginas||3|
|Publicación||Journal of Chemical Physics|
|Estado||Publicada - 22 ene 2004|
Áreas temáticas de ASJC Scopus
- Física y astronomía (todo)
- Química física y teórica