Trifluoromethyl Derivatives of Insoluble\nSmall-HOMO−LUMO-Gap Hollow Higher Fullerenes.\nNMR and DFT Structure Elucidation of <i>C</i><sub>2</sub>-(C<sub>74</sub>-<i>D</i><sub>3</sub><i><sub>h</sub></i>)(CF<sub>3</sub>)<sub>12</sub>,\n<i>C</i><i><sub>s</sub></i>-(C<sub>76</sub>-<i>T</i><i><sub>d</sub></i>(2))(CF<sub>3</sub>)<sub>12</sub>, <i>C</i><sub>2</sub>-(C<sub>78</sub>-<i>D</i><sub>3</sub><i><sub>h</sub></i>(5))(CF<sub>3</sub>)<sub>12</sub>,\n<i>C</i><i><sub>s</sub></i>-(C<sub>80</sub>-<i>C</i><sub>2</sub><i><sub>v</sub></i>(5))(CF<sub>3</sub>)<sub>12</sub>, and <i>C</i><sub>2</sub>-(C<sub>82</sub>-<i>C</i><sub>2</sub>(5))(CF<sub>3</sub>)<sub>12</sub>
Natalia B. Shustova (1464106)Igor V. Kuvychko (2227720)Robert D. Bolskar (2377267)Konrad Seppelt (1469203)Steven H. Strauss (1298514)Alexey A. Popov (1278525)Olga V. Boltalina (1298520)
Abstract
Reaction of a mixture of insoluble higher fullerenes with CF<sub>3</sub>I at 500 °C produced a single abundant\nisomer of C<sub>74</sub>(CF<sub>3</sub>)<sub>12</sub>, C<sub>76</sub>(CF<sub>3</sub>)<sub>12</sub>, and C<sub>80</sub>(CF<sub>3</sub>)<sub>12</sub>, two abundant isomers of C<sub>78</sub>(CF<sub>3</sub>)<sub>12</sub> and C<sub>82</sub>(CF<sub>3</sub>)<sub>12</sub>, and\nan indeterminant number of isomers of C<sub>84</sub>(CF<sub>3</sub>)<sub>12</sub>. Using a combination of <sup>19</sup>F NMR spectroscopy, DFT\ncalculations, and the structures and spectra of previously reported fullerene(CF<sub>3</sub>)<i><sub>n</sub></i> compounds, the most-probable structures of six of the seven isolated compounds were determined to be specific isomers of\n<i>C</i><sub>2</sub>-(C<sub>74</sub>-<i>D</i><sub>3</sub><i><sub>h</sub></i>)(CF<sub>3</sub>)<sub>12</sub>, <i>C</i><i><sub>s</sub></i>-(C<sub>76</sub>-<i>T</i><i><sub>d</sub></i>(2))(CF<sub>3</sub>)<sub>12</sub>), <i>C</i><sub>2</sub>-(C<sub>78</sub>-<i>D</i><sub>3</sub><i><sub>h</sub></i>(5))(CF<sub>3</sub>)<sub>12</sub>), <i>C</i><i><sub>s</sub></i>-(C<sub>80</sub>-<i>C</i><sub>2</sub><i><sub>v</sub></i>(5))(CF<sub>3</sub>)<sub>12</sub>), <i>C</i><sub>2</sub>-(C<sub>82</sub>-<i>C</i><sub>2</sub>(5))(CF<sub>3</sub>)<sub>12</sub>), and <i>C</i><sub>2</sub>-(C<sub>82</sub>-<i>C</i><sub>2</sub>(3))(CF<sub>3</sub>)<sub>12</sub>) containing ribbons and/or loops of edge-sharing <i>para</i>-C<sub>6</sub>(CF<sub>3</sub>)<sub>2</sub> hexagons.\nThe seventh isolated compound is a <i>C</i><sub>1</sub> isomer of C<sub>78</sub>(CF<sub>3</sub>)<sub>12</sub> containing two such ribbons. This set of\ncompounds represents only the second reported isolable compound with the hollow C<sub>74</sub>-<i>D</i><sub>3</sub><i><sub>h</sub></i> cage and the\nfirst experimental evidence for the existence of the hollow fullerenes C<sub>76</sub>-<i>T</i><i><sub>d</sub></i>(2), C<sub>78</sub>-<i>D</i><sub>3</sub><i><sub>h</sub></i>(5), C<sub>80</sub>-<i>C</i><sub>2</sub><i><sub>v</sub></i>(5), and\nC<sub>82</sub>-<i>C</i><sub>2</sub>(5) in arc-discharge soots.
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