Theoretical Insights into the Metal-Nonmetal Interaction Inside M 2 O@ C 2 v (31922)-C 80 (M = Sc or Gd).

The metal-nonmetal interaction is complicated but significant in organometallic chemistry and metallic catalysis and is susceptible to the coordination surroundings. Endohedral metallofullerene is considered to be an excellent model for studying metal-nonmetal interactions with the shielding effect of fullerenes. Herein, with the detection of ScGdO@C 80 in a previous mass spectrum, we studied the effects of metal atoms (Sc and Gd) on the metal-nonmetal interactions of the thermodynamically stable molecules M 2 O@ C 2 v (31922)-C 80 (M = Sc and Gd), where metal atoms M can be the same or different, using density functional theory calculations. The inner metal atom and the fullerene cage show mainly ionic interactions with some covalent character. The Sc atom with higher electronegativity plays a greater important role in the metal-nonmetal interactions than the Gd atom. This study would be useful for the further study of the metal-nonmetal interaction.