Issue 2, 2003

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

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.

Article information

Article type
Paper
Submitted
04 Oct 2002
Accepted
15 Nov 2002
First published
03 Dec 2002

Phys. Chem. Chem. Phys., 2003,5, 246-251

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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