Induced magnetic fields in aromatic [n]-annulenes-interpretation of NICS tensor components

The components of nucleus-independent chem. shift (NICS) tensors for Dnh n-annulenes are discussed as indexes of the arom. character of electronic pi systems. The component corresponding to the principal axis perpendicular to the ring plane, NICSzz, is found to be a good measure for the characterization of the pi system of the ring. Isotropic NICS values at ring centers contain large influences from the sigma 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 pi system, characterizes NICS well. [on SciFinder (R)]


Published in:
Physical Chemistry Chemical Physics, 6, 2, 273-276
Year:
2004
Keywords:
Note:
CAN 140:320821
22-2
Physical Organic Chemistry
Department of Physical Chemistry,University of Geneva,Geneva,Switz.
Journal
1463-9076
written in English.
71-43-2 ([6]Annulene); 3227-76-7 ([10]Annulene); 12127-83-2 (Cyclopentadienide); 12240-33-4 (Cyclobutadienyl dication); 20829-57-6 (Cyclopropenyl anion); 26811-28-9 (Cycloheptatrienyl cation); 34510-09-3 (Cyclooctatetraene dianion); 36685-24-2 (Cyclobutadiene dianion); 37306-59-5 (Cyclooctatetraene dication) Role: PRP (Properties) (induced magnetic fields in arom. [n]-annulenes-interpretation of NICS tensor components)
Laboratories:




 Record created 2007-10-22, last modified 2018-03-17


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