Fig. 4. (A) Molecular structure of the radical cation in [6]+˙[F{Al(ORF)3}2]− (ellipsoids set at 50% probability, distances in Å and standard deviations of the C–C bonds in the range of 0.003 Å). Colour code: carbon – grey, fluorine – light green, chlorine – dark green. (B) Cyclovoltammetry (2nd cycle; 100 mV s−1) of 6. (C) calculated (B3LYP(D3BJ)/def2-TZVPP) Raman spectrum of [6]+˙ and experimental Raman spectrum of crystalline [6]+˙[F{Al(ORF)3}2]−. (D) Spin density plot (B3LYP(D3BJ)/def2-TZVPP) of [6a]+˙. (E) EPR spectrum of a 0.5 mM solution of [6]+˙[F{Al(ORF)3}2]− in TFB and simulated EPR spectrum using the hyperfine coupling constants indicated in the figure.
