Regioselective CF 2 functionalization of Sc 3 N@ D 3h (5)-C 78 .

We report the first synthesis and computational study of Sc 3 N@C 78 (CF 2 ) - an analog of the previously reported Sc 3 N@C 80 (CF 2 ) with a less common carbon cage whose chemical properties presently remain far less studied. Sc 3 N@C 78 appears to be considerably more reactive toward CF 2 addition than Sc 3 N@C 80 and somewhat more reactive than C 60 . Even though the less symmetric D 3h (5)-C 78 carbon cage offers far broader opportunities for isomerism than I h -C 80 , CF 2 addition to Sc 3 N@C 78 proceeds regioselectively, similarly to other common fullerene reactions. A DFT survey of the thermodynamic and kinetic aspects of CF 2 addition demonstrates that the regioselectivity is controlled kinetically.