Abstract
Trifluoromethylated derivatives of Sc3N@I(h)-C80 and Sc3N@D(5h)-C80 were synthesized by the reaction with CF3I at 440 °C. HPLC separation of the mixture of Sc3N@D(5h)-C80(CF3)n derivatives resulted in isolation and X-ray structure determination of Sc3N@D(5h)-C80(CF3)16, which represents a precursor of the known Sc3N@D(5h)-C80(CF3)18. Among the CF3 derivatives of Sc3N@I(h)-C80, two new isomers of Sc3N@I(h)-C80(CF3)14 (Sc-14-VI and Sc-14-VII) were isolated by HPLC, and their molecular structures were determined by X-ray diffraction, thus enabling a comprehensive comparison of altogether seven isomers. Two types of addition patterns with different orientations of the Sc3N cluster relative to the I(h)-C80 fullerene cage were established. In particular, Sc-14-VII represents a direct precursor of the known Sc3N@I(h)-C80(CF3)16-II. All molecular structures exhibit an ordered position of a Sc3N cluster inside the fullerene C80 cage.
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