Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn–Teller effect influence the aromaticity?
- Andjelković, Ljubica Center for Chemistry, IHTM, University of Belgrade, Serbia
- Perić, Marko Center for Chemistry, IHTM, University of Belgrade, Serbia
- Zlatar, Matija Center for Chemistry, IHTM, University of Belgrade, Serbia
- Grubišić, Sonja Center for Chemistry, IHTM, University of Belgrade, Serbia
- Gruden-Pavlović, Maja Department of Chemistry, University of Fribourg, Switzerland
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08.12.2011
Published in:
- Tetrahedron Letters. - 2011, vol. 53, no. 7, p. 794-799
English
The aromatic/antiaromatic behavior of the Jahn–Teller (JT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic susceptibility. NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for the benzene cation showing antiaromaticity which decreases with increasing deviation from D6h to D2h symmetry. Changes in NICS values along the IDP from D6h to C2v in the benzene anion revealed non-aromatic character.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 28808
- DOI 10.1016/j.tetlet.2011.12.008
- Persistent URL
- https://folia.unifr.ch/unifr/documents/302362
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