Faculté des sciences

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... Plus

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    Summary
    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 shifts can provide important data on the aromatic behavior of these molecular cages. Thus, we also calculated the NMR chemical shift of a ³He atom positioned at the center of each fullerene species investigated (C₆₀, C₆₀ ¹⁰⁺, C₆₀ ⁻, and C₆₀ ⁺). The data obtained revealed significant differences in the aromatic behavior of the C₆₀ (moderately aromatic) and C₆₀ ¹⁰⁺ (highly aromatic) species. The values of the nucleus-independent chemical shift parameters were also scanned along the intrinsic distortion path for the C₆₀ ⁻ and C₆₀ ⁺ species. In both cases, antiaromatic character decreases with increasing deviation from high-symmetry structures to low-symmetry global minimum points, resulting in the antiaromatic C₆₀ ⁻ and weakly aromatic C₆₀ ⁺.