TY - JOUR
T1 - Induced magnetic fields in aromatic [n]-annulenes - Interpretation of NICS tensor components
AU - Corminboeuf, Clemence
AU - Heine, Thomas
AU - Seifert, Gotthard
AU - Von Ragué Schleyer, Paul
AU - Weber, Jacques
PY - 2004/1/21
Y1 - 2004/1/21
N2 - The components of nucleus-independent chemical shift (NICS) tensors for Dnh n-annulenes are discussed as indexes of the aromatic character of electronic π systems, The component corresponding to the principal axis perpendicular to the ring plane, NICSzz, is found to be a good measure for the characterisation of the π system of the ring. Isotropic NICS values at ring centres contain large influences from the σ system and from all three principal components of the NICS tensor. At large distances away from the ring center, NICSzz, which is dominated by contributions from the π system, characterizes NICS well.
AB - The components of nucleus-independent chemical shift (NICS) tensors for Dnh n-annulenes are discussed as indexes of the aromatic character of electronic π systems, The component corresponding to the principal axis perpendicular to the ring plane, NICSzz, is found to be a good measure for the characterisation of the π system of the ring. Isotropic NICS values at ring centres contain large influences from the σ system and from all three principal components of the NICS tensor. At large distances away from the ring center, NICSzz, which is dominated by contributions from the π system, characterizes NICS well.
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U2 - 10.1039/b313383b
DO - 10.1039/b313383b
M3 - Article
AN - SCOPUS:0942279537
SN - 1463-9076
VL - 6
SP - 273
EP - 276
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 2
ER -