Issue 17, 2016

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.

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

Article information

Article type
Paper
Submitted
20 Nov 2015
Accepted
22 Dez 2015
First published
22 Dez 2015

Phys. Chem. Chem. Phys., 2016,18, 11746-11755

Author version available

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

S. Van Damme, G. Acke, R. W. A. Havenith and P. Bultinck, Phys. Chem. Chem. Phys., 2016, 18, 11746 DOI: 10.1039/C5CP07170D

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