Refine my results

Document type

Institution

Specific Collection

Language

Author

Keyword

  • Aromaticity (1)
  • DFT (1)
  • Intrinsic Distortion Path (1) disable the filter
  • Jahn-Teller effect (1) disable the filter
Université de Fribourg

Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn–Teller effect influence the aromaticity?

Andjelković, Ljubica ; Perić, Marko ; Zlatar, Matija ; Grubišić, Sonja ; Gruden-Pavlović, Maja

In: Tetrahedron Letters, 2011, vol. 53, no. 7, p. 794-799

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...