Trifluoromethyl derivatives of insoluble small-HOMO-LUMO-gap hollow higher fullerenes. NMR and DFT structure elucidation of C2-(C74-D3h)(CF3)12, Cs-(C76-Td(2))(CF3)12, C2-(C78-D3h(5))(CF3)12, Cs-(C80-C2v(5))(CF3)12, and C2-(C82-C2(5))(CF3)12.
Trifluoromethyl derivatives of insoluble small-HOMO-LUMO-gap hollow higher fullerenes. NMR and DFT structure elucidation of C2-(C74-D3h)(CF3)12, Cs-(C76-Td(2))(CF3)12, C2-(C78-D3h(5))(CF3)12, Cs-(C80-C2v(5))(CF3)12, and C2-(C82-C2(5))(CF3)12.
复制标题
不溶性小HOMO-LUMO-间隙空心高级富勒烯的三氟甲基衍生物。
DOI：
10.1021/ja065178l
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发表时间：
2006
影响因子：
15
通讯作者：
Boltalina,OlgaV
中科院分区：
文献类型：
--
作者：
Shustova,NataliaB;Kuvychko,IgorV;Bolskar,RobertD;Seppelt,Konrad;Strauss,StevenH;Popov,AlexeyA;Boltalina,OlgaV
Reaction of a mixture of insoluble higher fullerenes with CF3I at 500 °C produced a single abundant isomer of C74(CF3)12, C76(CF3)12, and C80(CF3)12, two abundant isomers of C78(CF3)12and C82(CF3)12, and an indeterminant number of isomers of C84(CF3)12. Using a combination of19F NMR spectroscopy, DFT calculations, and the structures and spectra of previously reported fullerene(CF3)ncompounds, the most-probable structures of six of the seven isolated compounds were determined to be specific isomers ofC2-(C74-D3h)(CF3)12,Cs-(C76-Td(2))(CF3)12),C2-(C78-D3h(5))(CF3)12),Cs-(C80-C2v(5))(CF3)12),C2-(C82-C2(5))(CF3)12), andC2-(C82-C2(3))(CF3)12) containing ribbons and/or loops of edge-sharingpara-C6(CF3)2hexagons. The seventh isolated compound is aC1isomer of C78(CF3)12containing two such ribbons. This set of compounds represents only the second reported isolable compound with the hollow C74-D3hcage and the first experimental evidence for the existence of the hollow fullerenes C76-Td(2), C78-D3h(5), C80-C2v(5), and C82-C2(5) in arc-discharge soots.
