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.

中文翻译：

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富勒烯/卟啉晶格中富勒烯分子的旋转：C60和Sc3N @ C80

固态分子的动力学对于理解其物理化学性质很重要。用可变温度X射线衍射（VT-XRD）研究了含八乙基卟啉镍（NiOEP）的晶格中Sc ₃ N @ C ₈₀和C ₆₀的温度依赖性动力学。结果表明，在100–280 K的温度范围内，晶格中的富勒烯笼（C ₆₀和C ₈₀）都比共结晶的NiOEP释放更强。与富勒烯笼相比，Sc ₃N团簇显示出明显的旋转，该旋转大致垂直于温度驱动的共结晶NiOEP分子的平面。所获得的Sc ₃ N团簇的随温度变化的动态行为不同于Ho ₂ LuN和Lu ₃ N的动力学行为，无论它们的结构如何相似，都表明了金属离子的质量和尺寸的影响。