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

The dynamics of molecules in the solid-state is important to understand their physicochemical properties. The temperature-dependent dynamics of Sc3N@C-80 and C-60 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 C-60 and C-80) 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.

Automated summary

The dynamics of Sc3N@C-80 and C-60 in crystal lattice containing NiOEP were studied using VT-XRD. The result suggests that fullerene cages exhibit stronger libration than NiOEP, while the Sc3N cluster rotates perpendicular to the NiOEP plane driven by temperature. The difference in temperature dependent behavior of the Sc3N cluster compared to other similar structures like Ho2LuN and Lu3N indicates the influence of metal ion mass and size.