Andjelković, Ljubica Perić, Marko Zlatar, Matija Grubišić, Sonja Gruden-Pavlović, Maja 2011-12-08 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 <em>D_6h</em> to <em>D_2h</em> symmetry. Changes in NICS values along the IDP from <em>D_6h</em> to <em>C_2v</em> in the benzene anion revealed non-aromatic character. application/pdf https://folia.unifr.ch/global/documents/302362 https://folia.unifr.ch/documents/302362/files/pav_mca.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1016/j.tetlet.2011.12.008 info:eu-repo/semantics/openAccess License undefined Tetrahedron Letters. - 2011, vol. 53, no. 7, p. 794-799 DFT Aromaticity Jahn-Teller effect Intrinsic Distortion Path info:eu-repo/classification/udc/54 Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn–Teller effect influence the aromaticity? http://purl.org/coar/resource_type/c_6501