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Spherical aromaticity of Jahn–Teller active fullerene ions

  • Perić, Marko Center for Chemistry, Institute of Chemistry, Technology, and Metallurgy, University of Belgrade, Serbia
  • Andjelković, Ljubica Center for Chemistry, Institute of Chemistry, Technology, and Metallurgy, University of Belgrade, Serbia
  • Zlatar, Matija Center for Chemistry, Institute of Chemistry, Technology, and Metallurgy, University of Belgrade, Serbia
  • Nikolić, Aleksandar S. Faculty of Chemistry, University of Belgrade, Serbia
  • Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
  • Gruden-Pavlović, Maja Faculty of Chemistry, University of Belgrade, Serbia
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    01.06.2013
Published in:
  • Monatshefte für Chemie - Chemical Monthly. - 2013, vol. 144, no. 6, p. 817–823
Density functional theory
Spherical aromaticity
Jahn Teller effect
Fullerene ions
English 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 ⁺.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
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Persistent URL
https://folia.unifr.ch/unifr/documents/303086
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