Fullerene rotation dictated by benzene–fullerene interactions

Abstract

The movement of metal ions inside the fullerene cage signifies the unique structural character of metallofullerenes; however, concrete details on this movement are extremely difficult to observe. In this work, we elucidated the structure of Dy₂ScN@C₈₀ using variable temperature single crystal X-ray diffraction. Dynamic disorders with the Dy₂ScN and C₈₀ rotations driven by temperature were precisely presented in detail. The position of the solvent molecule benzene in the crystal lattice proved to have a powerful impact on hindering fullerene rotation. These results present a deep understanding of the unique structural character of metallofullerenes, facilitating their high-accuracy structure–property relationship investigation.