| Literature DB >> 26762574 |
Sofie Van Damme1, Guillaume Acke1, Remco W A Havenith2, Patrick Bultinck1.
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.Year: 2016 PMID: 26762574 DOI: 10.1039/c5cp07170d
Source DB: PubMed Journal: Phys Chem Chem Phys ISSN: 1463-9076 Impact factor: 3.676