Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals
- 3 December 2002
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 5 (2) , 246-251
- https://doi.org/10.1039/b209674a
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, C4H4 2+, C6H6, C5H5 −, C7H7 +) and transition metal carbonyl complexed molecules Fe(CO)3C4H4 and Cr(CO)3C6H6.Keywords
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