Rotation of fullerene molecules in the crystal lattice of fullerene/porphyrin: C60 and Sc3N@C80

Abstract

The dynamics of molecules in the solid-state is important to understand their physicochemical properties. The temperature-dependent dynamics of Sc₃N@C₈₀ and C₆₀ in the crystal lattice containing nickel octaethylporphyrin (NiOEP) was studied with variable temperature X-ray diffraction (VT-XRD). The results indicate that the fullerene cages (both C₆₀ and C₈₀) in the crystal lattice present stronger libration than the co-crystallized NiOEP in the temperature range of 100–280 K. In contrast to the fullerene cage, the Sc₃N cluster shows pronounced rotation roughly perpendicular to the plane of the co-crystallized NiOEP molecule driven by temperature. The obtained temperature dependent dynamic behavior of the Sc₃N cluster is different from that of Ho₂LuN and Lu₃N, regardless of their rather similar structure, indicating the effect of the mass and size of the metal ions.