title: Can the current density map topology be extracted from the nucleus independent chemical shifts?
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.
authors.affiliation: Ghent University, Faculty of Science, Department of Inorganic and Physical Chemistry, Krijgslaan 281, S3, 9000 Ghent, Belgium. patrick.bultinck@ugent.be and Members of the QCMM, Alliance Ghent-Brussels, Belgium.
authors.forename: Sofie
authors.initials: S
authors.lastname: Van Damme
authors.affiliation: Ghent University, Faculty of Science, Department of Inorganic and Physical Chemistry, Krijgslaan 281, S3, 9000 Ghent, Belgium. patrick.bultinck@ugent.be and Members of the QCMM, Alliance Ghent-Brussels, Belgium.
authors.forename: Guillaume
authors.initials: G
authors.lastname: Acke
authors.affiliation: Ghent University, Faculty of Science, Department of Inorganic and Physical Chemistry, Krijgslaan 281, S3, 9000 Ghent, Belgium. patrick.bultinck@ugent.be and Members of the QCMM, Alliance Ghent-Brussels, Belgium and Theoretical Chemistry, Zernike Institute for Advanced Materials and Stratingh Institute for Chemistry, University of Groningen, 9747 AG Groningen, The Netherlands.
authors.forename: Remco W A
authors.initials: RW
authors.lastname: Havenith
authors.affiliation: Ghent University, Faculty of Science, Department of Inorganic and Physical Chemistry, Krijgslaan 281, S3, 9000 Ghent, Belgium. patrick.bultinck@ugent.be and Members of the QCMM, Alliance Ghent-Brussels, Belgium.
authors.forename: Patrick
authors.initials: P
authors.lastname: Bultinck