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Scientific article
English

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

Published inPCCP. Physical chemistry chemical physics, vol. 6, no. 2, p. 273-276
Publication date2004
Abstract

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

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Citation (ISO format)
CORMINBOEUF, Anne-Clémence et al. Induced magnetic fields in aromatic [n]-annulenes-interpretation of NICS tensor components. In: PCCP. Physical chemistry chemical physics, 2004, vol. 6, n° 2, p. 273–276. doi: 10.1039/b313383b
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ISSN of the journal1463-9076
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