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Issue 2, 2004
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Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components

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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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Publication details

The article was received on 22 Oct 2003, accepted on 08 Dec 2003 and first published on 16 Dec 2003


Article type: Paper
DOI: 10.1039/B313383B
Citation: 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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