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Issue 17, 2016
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Can the current density map topology be extracted from the nucleus independent chemical shifts?

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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?

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Publication details

The article was received on 20 Nov 2015, accepted on 22 Dec 2015 and first published on 22 Dec 2015


Article type: Paper
DOI: 10.1039/C5CP07170D
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2016,18, 11746-11755
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    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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