Structural Chemistry of Pentagon-Fused C82 Fullerene Derivatives #39173C82(CF3)14,16,18 and #39173C82Cl28,Inorganic Chemistry

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Structural Chemistry of Pentagon-Fused C82 Fullerene Derivatives #39173C82(CF3)14,16,18 and #39173C82Cl28
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-01-20 , DOI: 10.1021/acs.inorgchem.2c04259
Victor A Brotsman ₁ , Nadezhda B Tamm ₁ , Sergey I Troyanov ₁

Affiliation

High-temperature chlorination of the most stable Isolated-Pentagon-Rule (IPR) isomer of fullerene C₈₂, C₂-C₈₂(3), invariably produces non-IPR ^#39173C₈₂Cl₂₈, containing one pentagon–pentagon fusion in the carbon cage. High-temperature trifluoromethylation of ^#39173C₈₂Cl₂₈ followed by HPLC separation resulted in the isolation and structure elucidation of eight ^#39173C₈₂(CF₃)_n (n = 14, 16, 18) compounds. Structural chemistry of ^#39173C₈₂(CF₃)_14,16,18 and ^#39173C₈₂Cl₂₈ is characterized by the variation of the addition patterns in the region of a pentagon–pentagon fusion. The regiochemistry of CF₃ addition in the remaining cage region is similar to that of the known IPR C₈₂(3)(CF₃)_n compounds. Theoretical calculations revealed that ^#39173C₈₂(CF₃)_n possess lower thermodynamic stability than isomeric IPR derivatives.

中文翻译：

五边形稠合的 C82 富勒烯衍生物的结构化学 #39173C82(CF3)14,16,18 和 #39173C82Cl28

_{富勒烯 C 82}最稳定的孤立五角规则 (IPR) 异构体的高温氯化，C ₂ -C ₈₂ (3)，总是产生非 IPR ^#39173 C ₈₂ Cl ₂₈，其中包含一个五边形-五边形融合碳笼。^#39173 C ₈₂ Cl ₂₈的高温三氟甲基化和随后的 HPLC 分离导致八种^#39173 C ₈₂ (CF ₃ ) _n ( n = 14, 16, 18) 化合物的分离和结构解析。^#39173 C的结构化学₈₂ (CF ₃ ) _14,16,18和^#39173 C ₈₂ Cl ₂₈的特征在于五边形-五边形融合区域中加成模式的变化。在剩余笼区中添加CF ₃的区域化学类似于已知的 IPR C ₈₂ (3)(CF ₃ ) _n化合物。理论计算表明，^#39173 C ₈₂ (CF ₃ ) _n具有比异构 IPR 衍生物更低的热力学稳定性。

更新日期：2023-01-20

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