Regioselective CF functionalization of ScN@(5)-C.

We report the first synthesis and computational study of ScN@C(CF) - an analog of the previously reported ScN@C(CF) with a less common carbon cage whose chemical properties presently remain far less studied. ScN@C appears to be considerably more reactive toward CF addition than ScN@C and somewhat more reactive than C. Even though the less symmetric (5)-C carbon cage offers far broader opportunities for isomerism than -C, CF addition to ScN@C proceeds regioselectively, similarly to other common fullerene reactions.

Addition of CF group to endohedral fullerene ScN@I-C.

We report the first successful synthesis of a CF derivative of the stable endohedral fullerene ScN@I-C. Reaction with CFClCOONa yields a single C-symmetric ScN@C(CF) adduct where the CF group is inserted into a [6,6]-bond and opens it to 2.3 Å between the bridgehead carbon atoms.

Anion radicals of isomeric [5,6] and [6,6] benzoadducts of Sc3N@C80: remarkable differences in endohedral cluster spin density and dynamics.

The anion radicals of isomeric [5,6] and [6,6] Sc3N@C80 benzoadducts were studied by electron spin resonance spectroscopy, density functional theory computations, and molecular dynamics. In both compounds the rotation of the Sc3N cluster is frozen and the spin density distribution of the cluster is highly anisotropic, with hyperfine coupling constants of 9.1 and 2 × 33.