We report a comprehensive study of a novel isomer of C₇₀(CF₃)₁₂, p⁹mp-C₇₀(CF₃)₁₂, whose electrochemical behavior differs from most of the other trifluoromethylated fullerenes. The addition pattern of p⁹mp-C₇₀(CF₃)₁₂ is established by means of ¹⁹F–¹⁹F COSY NMR spectroscopy and DFT calculations. Like p⁷mp-C₇₀(CF₃)₁₀, the new isomer p⁹mp-C₇₀(CF₃)₁₂ undergoes dimerization to the [C₇₀(CF₃)₁₂]₂^2– upon single-electron reduction. The electrochemical observations are supported by the DFT calculations of dimerization energy and the temperature dependence of the CW X-band EPR spectroscopy data. Experimentally determined dimerization energies of p⁹mp-C₇₀(CF₃)₁₂^–• and p⁷mp-C₇₀(CF₃)₁₀^–• in solution are ca −8 and −26 kJ mol^–1, respectively, in good correspondence with DFT data.

中文翻译：

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p9mp-C70(CF3)12 三氟甲基化富勒烯的电化学诱导二聚化

我们报告了对 C ₇₀ (CF ₃ ) ₁₂的新型异构体的综合研究，p ⁹ mp -C ₇₀ (CF ₃ ) ₁₂，其电化学行为不同于大多数其他三氟甲基化富勒烯。p ⁹ mp -C ₇₀ (CF ₃ ) ₁₂的添加模式是通过¹⁹ F– ¹⁹ F COZY NMR 光谱和DFT 计算确定的。像p ⁷ mp -C ₇₀ (CF ₃ ) ₁₀，新的异构体p ⁹ mp -C ₇₀ (CF ₃ ) ₁₂在单电子还原后二聚化为 [C ₇₀ (CF ₃ ) ₁₂ ] ₂ ^2–。二聚能的 DFT 计算和 CW X 波段 EPR 光谱数据的温度依赖性支持电化学观察。实验确定的p ⁹ mp -C ₇₀ (CF ₃ ) ₁₂ ^–•和p ⁷ mp -C ₇₀ (CF ₃) ₁₀ ^–•在溶液中分别为 ca -8 和 -26 kJ mol ^–1，与 DFT 数据非常吻合。