Université de Fribourg

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

Ramanantoanina, Harry ; Gruden-Pavlović, Maja ; Zlatar, Matija ; Daul, Claude A.

In: International Journal of Quantum Chemistry, 2012, p. -

The fullerene anion, C₆₀⁻, within the Ih point group, is a spherical molecule subject to the T ⊗ h Jahn–Teller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic...

Université de Fribourg

Spherical aromaticity of Jahn–Teller active fullerene ions

Perić, Marko ; Andjelković, Ljubica ; Zlatar, Matija ; Nikolić, Aleksandar S. ; Daul, Claude ; Gruden-Pavlović, Maja

In: Monatshefte für Chemie - Chemical Monthly, 2013, vol. 144, no. 6, p. 817–823

Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C₆₀), the fullerene ion C₆₀ ¹⁰⁺, and the Jahn–Teller active fullerene anion C₆₀ ⁻ and cation C₆₀ ⁺. Positioning a ³He nucleus inside the cage of each of these fullerene species facilitates investigations of the substantial differences among them, ³He NMR chemical...

Université de Fribourg

The choice of the exchange-correlation functional for the determination of the jahn–teller parameters by the density functional theory

Andjelković, Ljubica ; Gruden-Pavlović, Maja ; Daul, Claude ; Zlatar, Matija

In: International Journal of Quantum Chemistry, 2012, p. -

The Jahn–Teller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 4–7), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4−), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common...