Can the current density map topology be extracted from the nucleus independent chemical shifts?

Sofie Van Damme, Guillaume Acke, Remco W. A. Havenith, Patrick Bultinck*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

36 Citations (Scopus)

Abstract

Aromatic compounds are characterised by the presence of a ring current when in a magnetic field. As a consequence, current density maps are used to assess (the degree of) aromaticity of a compound. However, often a more discrete set of so-called Nucleus Independent Chemical Shift (NICS) values is used that is derived from the current density. It is shown here that there is no simple one-to-one relationship that allows reconstructing current density maps from only NICS-values. NICS values should therefore not be used as aromaticity indices without analysis of the ab initio computed current density map.

Original languageEnglish
Pages (from-to)11746-11755
Number of pages10
JournalPPCP : Physical Chemistry Chemical Physics
Volume18
Issue number17
DOIs
Publication statusPublished - 2-May-2016

Keywords

  • POLYCYCLIC AROMATIC-HYDROCARBONS
  • CONSISTENT PERTURBATION-THEORY
  • AB-INITIO CALCULATION
  • RING CURRENTS
  • ELECTRON DELOCALIZATION
  • LOCAL AROMATICITY
  • 6-MEMBERED HETEROCYCLES
  • MAGNETIC AROMATICITY
  • QUANTITATIVE CONCEPT
  • RESPONSE PROPERTIES

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