Dancing on a Fullerene Surface: Isomerization of Y₃N@(N‐Ethylpyrrolidino‐C₈₀) from the 6,6 to the 5,6 Regioisomer

Dancing partners: Density functional calculations have been used to unravel the different reactivity of endohedral metallofullerenes M3N@C80 (M=Sc or Y) with respect to 1,3-dipolar N-ethylazomethine cycloaddition. The mechanism for the isomerization of Y3N@(N-ethylpyrrolidino-C80) from the 6,6 to the 5,6 regioisomer during thermalization of the kinetically favored product is proposed to involve a “dancing” of the pyrrolidine on the fullerene surface.