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

Clemence Corminboeuf, Thomas Heine, Gotthard Seifert, Paul Von Ragué Schleyer, Jacques Weber

Research output: Contribution to journalArticle

384 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)273-276
Number of pages4
JournalPhysical Chemistry Chemical Physics
Volume6
Issue number2
DOIs
Publication statusPublished - 2004 Jan 21

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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