Higher trifluoromethylated derivatives of C60,C60(CF3)16 and C60(CF3)18 Synthesis,structure,and theoretical study

摘要

Three isomers of C60(CF3)16 and one isomer of C60(CF3)18 have been isolated by HPLC from a mixture prepared by trifiuoromethylation of C60 with CF3I in a glass ampoule at 380-400 °C.The molecular structures of the four new compounds have been determined by means of X-ray single crystal diffraction and discussed in terms of mechanistic pathways of their formation and relative stability according to the DFT calculations.