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

Year: 2004

Type: article

Abstract: The components of nucleus-independent chemical shift (NICS) tensors for Dnhn-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.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/b313383b

Authors: Clemence Corminboeuf, Thomas Heine, Gotthard Seifert, Paul von Ragué Schleyer, Jacques Weber

Institutions: University of Geneva, Technische Universität Dresden, University of Georgia

Language: English

Topic: Synthesis and Properties of Aromatic Compounds

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: Deutsche Forschungsgemeinschaft, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

OpenAlex ID: W2062348717

FWCI: 14.38

Cites: 26

Cited by: 463

Related to: 10