Synthesis and molecular structures of heptafluoroisopropylated fullerenes: C60(i-C3F7)8, C60(i-C3F7)6, and C60(CF3)2(i-C3F7)2

One isomer of C60(i-C3F7)8, three isomers of C60(i-C3F7)6, and the first mixed perfluoroalkylated fullerene, C60(CF3)2(i-C3F7)2, have been isolated by HPLC from a mixture prepared by reaction of C60 with heptafluoroisopropyl iodide in a glass ampoule at 260–290 °C. The molecular structures of the four new compounds have been determined by means of X-ray single crystal diffraction partially also by use of synchrotron radiation. Theoretical calculations at the DFT level of theory have been employed to rationalize the energetics of isomers and of C60-Rf binding.