Affordable Access

Publisher Website

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

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Volume
911
Identifiers
DOI: 10.1016/j.theochem.2009.07.007
Keywords
  • Aromaticity
  • Density Functional Calculations
  • Nuclear Independent Chemical Shift
  • Electron Localization Function
Disciplines
  • Chemistry

Abstract

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.

There are no comments yet on this publication. Be the first to share your thoughts.