New Trifluoromethylated Derivatives of Metal Nitride Clusterfullerenes: Sc 3 N@ I h ‐C 80 (CF 3 ) 14 and Sc 3 N@ D 5 h ‐C 80 (CF 3 ) 16

Trifluoromethylated derivatives of Sc 3 N@ I h ‐C 80 and Sc 3 N@ D 5 h ‐C 80 were synthesized by the reaction with CF 3 I at 440 °C. HPLC separation of the mixture of Sc 3 N@ D 5 h ‐C 80 (CF 3 ) n derivatives resulted in isolation and X‐ray structure determination of Sc 3 N@ D 5 h ‐C 80 (CF 3 ) 16 , which represents a precursor of the known Sc 3 N@ D 5 h ‐C 80 (CF 3 ) 18 . Among the CF 3 derivatives of Sc 3 N@ I h ‐C 80 , two new isomers of Sc 3 N@ I h ‐C 80 (CF 3 ) 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 Sc 3 N cluster relative to the I h ‐C 80 fullerene cage were established. In particular, Sc‐14‐VII represents a direct precursor of the known Sc 3 N@ I h ‐C 80 (CF 3 ) 16 ‐ II . All molecular structures exhibit an ordered position of a Sc 3 N cluster inside the fullerene C 80 cage.