On the correlation between the bifurcation values of the electron localization function and the nuclear independent chemical shift in aromatic and heteroaromatic compounds

Alvaro Fernandez, Luis Rincon, Rafael Almeida

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

6 Citas (Scopus)

Resumen

In this work, for a representative set of 24 aromatic molecules, that includes hydrocarbons, hetero and charged rings, we explore the correlations between two aromaticity indexes. One of these indexes is based on the bifurcation values of the σ and π electron localization function (ELF), while the other one is the nuclear independent chemical shift (NICS). We observe that the quality of the possible correlations between these two kinds of indexes strongly depends on the kind of rings and on the particular indexes that are considered.

Idioma originalInglés
Páginas (desde-hasta)118-123
Número de páginas6
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen911
N.º1-3
DOI
EstadoPublicada - 15 oct. 2009
Publicado de forma externa

Huella

Profundice en los temas de investigación de 'On the correlation between the bifurcation values of the electron localization function and the nuclear independent chemical shift in aromatic and heteroaromatic compounds'. En conjunto forman una huella única.

Citar esto