Size effect of encaged clusters on the exohedral chemistry of endohedral fullerenes: a case study on the pyrrolidino reaction of ScxGd3-xN@C80 (x = 0-3).

We report a combined experimental and theoretical investigation on the regiochemistry of a series of TNT endohedral fullerenes ScxGd3-xN@C80 (x = 0-3) in 1,3-dipolar cycloadditions, which demonstrates that the regioselectivity of the TNT-based endohedral fullerenes ScxGd3-xN@C80 (x = 0-3) in the exohedral cycloadditions depends remarkably on the size of the encaged cluster.