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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...