Isolation and Structure Determination of a Missing Endohedral Fullerene La@C70 through In Situ Trifluoromethylation |
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| Authors: | Dr Zhiyong Wang Prof?Dr Shinobu Aoyagi Dr Haruka Omachi Prof?Dr Ryo Kitaura Prof?Dr Hisanori Shinohara |
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| Institution: | 1. Department of Chemistry and Institute for Advanced Research, Nagoya University, Nagoya 464‐8602 (Japan);2. Department of Information and Basic Science, Nagoya City University, Nagoya 467‐8501 (Japan) |
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| Abstract: | D5h‐symmetric fullerene C70 (D5h‐C70) is one of the most abundant members of the fullerene family. One longstanding mystery in the field of fullerene chemistry is whether D5h‐C70 is capable of accommodating a rare‐earth metal atom to form an endohedral metallofullerene M@D5h‐C70, which would be expected to show novel electronic properties. The molecular structure of La@C70 remains unresolved since its discovery three decades ago because of its extremely high instability under ambient conditions and insolubility in organic solvents. Herein, we report the single‐crystal X‐ray structure of La@C70(CF3)3, which was obtained through in situ exohedral functionalization by means of trifluoromethylation. The X‐ray crystallographic study reveals that La@C70(CF3)3 is the first example of an endohedral rare‐earth fullerene based on D5h‐C70. The dramatically enhanced stability of La@C70(CF3)3 compared to La@C70 can be ascribed to trifluoromethylation‐induced bandgap enlargement. |
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| Keywords: | density functional calculations electronic structure lanthanum metallofullerenes X‐ray diffraction |
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