Experimental and Theoretical Studies of the Scandium Carbide Endohedral Metallofullerene Sc₂C₂@C₈₂ and Its Carbene Derivative

Abstract

It's what's on the inside that counts: The structure of Sc2C2@C82(III), as suggested by 13C NMR spectroscopy and density functional calculations (see picture, left; C red and gray, Sc blue), contains two Sc and two C atoms inside the C82 cage. This mode of encapsulation is verified by X-ray single-crystal analysis of the cycloadduct of Sc2C2@C82(III) and adamantylidene carbene (see picture, right).