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Issue 2, 2003
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Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals

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Abstract

Several methods to address aromaticity in terms of nucleus-independent chemical shifts (NICS) are compared. These include NICS at the ring centre NICS(0), NICS 1 Å above the ring plane NICS(1), aromatic ring current shielding (ARCS), and dissected NICS, i.e. NICS calculated from selected π orbitals NICSπ, again in the ring plane and 1 Å above. The methods are tested on the basis of density-functional theory (DFT) and the individual gauge for local orbitals (IGLO) technique. Applications include simple organic rings (C4H4, C4H42+, C6H6, C5H5, C7H7+) and transition metal carbonyl complexed molecules Fe(CO)3C4H4 and Cr(CO)3C6H6.

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Article information


Submitted
04 Oct 2002
Accepted
15 Nov 2002
First published
03 Dec 2002

Phys. Chem. Chem. Phys., 2003,5, 246-251
Article type
Paper

Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals

C. Corminboeuf, T. Heine and J. Weber, Phys. Chem. Chem. Phys., 2003, 5, 246
DOI: 10.1039/B209674A

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