TY - JOUR
T1 - Evaluation of aromaticity
T2 - A new dissected NICS model based on canonical orbitals
AU - Corminboeuf, Clémence
AU - Heine, Thomas
AU - Weber, Jacques
N1 - Copyright:
Copyright 2004 Elsevier Science B.V., Amsterdam. All rights reserved.
PY - 2003
Y1 - 2003
N2 - 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.
AB - 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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U2 - 10.1039/b209674a
DO - 10.1039/b209674a
M3 - Article
AN - SCOPUS:0037245061
VL - 5
SP - 246
EP - 251
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 2
ER -