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 နို 2015
Accepted
22 ဒီ 2015
First published
22 ဒီ 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements