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

Phys Chem Chem Phys. 2016 Apr 28;18(17):11746-55. doi: 10.1039/c5cp07170d.

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.

Publication types

  • Research Support, Non-U.S. Gov't