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<p>More than ten individual higher trifluoromethylfullerenes C<sub>70</sub>(CF<sub>3</sub>)<sub>2<i>n</i></sub> (2<i>n</i> = 14–20) were isolated by tandem HPLC and then characterized spectrally and/or structurally. The structures of seven of them were determined and spectral information for two previously structurally characterized compounds was supplemented. The kinetic model for prediction of the isomeric composition of fullerene trifluoromethylation products was verified. It was demonstrated that intermediates with the relative formation energies to 40 kJ mol<sup>−1</sup> and the isomerization processes should be taken into account. The electrochemical behavior of one isomer of C<sub>70</sub>(CF<sub>3</sub>)<sub>20</sub> was studied. The electron-withdrawing properties for the first time structurally characterized compounds were assessed using density functional quantum chemical calculations. It was found that per(trifluoromethyl)fullerenes C<sub>70</sub>(CF<sub>3</sub>)<sub>20</sub> show a complicated behavior upon electron capture, which suggests that the relaxation processes following ionization of these isomers with noticeably different electron-withdrawing abilities are different.</p>

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Higher trifluoromethylfullerenes C70(CF3)2n (2n = 14–20): structures and electronic properties

  • 期刊论文

  • 发表日期：

    2025年9月1日

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  • M. P. Kosaya,
  • N. B. Tamm,
  • S. I. Troyanov,
  • V. Yu. Markov,
  • N. S. Lukonina,
  • K. A. Lyssenko,
  • A. A. Goryunkov

摘要

More than ten individual higher trifluoromethylfullerenes C70(CF3)2n (2n = 14–20) were isolated by tandem HPLC and then characterized spectrally and/or structurally. The structures of seven of them were determined and spectral information for two previously structurally characterized compounds was supplemented. The kinetic model for prediction of the isomeric composition of fullerene trifluoromethylation products was verified. It was demonstrated that intermediates with the relative formation energies to 40 kJ mol−1 and the isomerization processes should be taken into account. The electrochemical behavior of one isomer of C70(CF3)20 was studied. The electron-withdrawing properties for the first time structurally characterized compounds were assessed using density functional quantum chemical calculations. It was found that per(trifluoromethyl)fullerenes C70(CF3)20 show a complicated behavior upon electron capture, which suggests that the relaxation processes following ionization of these isomers with noticeably different electron-withdrawing abilities are different.