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...

Université de Fribourg

Intrinsic distortion path in the analysis of the Jahn–Teller effect

Zlatar, Matija ; Gruden-Pavlović, Maja ; Schläpfer, Carl-Wilhelm ; Daul, Claude A

In: Journal of Molecular Structure: THEOCHEM, 2010, vol. 954, p. 86-93

The multideterminental-DFT approach was performed in order to calculate the Jahn–Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from...