Issue 2, 2004
From the journal:

Physical Chemistry Chemical Physics

Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components†‡

Clemence Corminboeuf,a   Thomas Heine,*b   Gotthard Seifert,b   Paul von Ragué Schleyerc  and  Jacques Webera  

* Corresponding authors

a Department of Physical Chemistry, University of Geneva, Geneva, Switzerland

b Institut für Physikalische Chemie und Elektrochemie, TU Dresden, Dresden, Germany
E-mail: thomas.heine@chemie.tu-dresden.de
Fax: +49 351 463 35953

c Computational Chemistry Annex, University of Georgia, Athens, Georgia, USA

Abstract

The components of nucleus-independent chemical shift (NICS) tensors for Dnhn-annulenes are discussed as indexes of the aromatic character of electronic π systems. The component corresponding to the principal axis perpendicular to the ring plane, NICSzz, is found to be a good measure for the characterisation of the π system of the ring. Isotropic NICS values at ring centres contain large influences from the σ system and from all three principal components of the NICS tensor. At large distances away from the ring center, NICSzz, which is dominated by contributions from the π system, characterizes NICS well.

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Article information

DOI
https://doi.org/10.1039/B313383B
Article type
Paper
Submitted
22 Oct 2003
Accepted
08 Dec 2003
First published
16 Dec 2003

Phys. Chem. Chem. Phys., 2004,6, 273-276

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Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components

C. Corminboeuf, T. Heine, G. Seifert, P. V. R. Schleyer and J. Weber, Phys. Chem. Chem. Phys., 2004, 6, 273 DOI: 10.1039/B313383B

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