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

Abstract:

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. © 2009 Elsevier B.V. All rights reserved.

Año de publicación:

2009

Keywords:

• Density functional calculations
• Aromaticity
• Nuclear independent chemical shift
• Electron localization function

Fuente:

scopus

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