Sc2O@Td 19151)-C76 : hindered cluster motion inside a tetrahedral carbon cage probed by crystallographic and computational studies.
Sc2O@Td 19151)-C76 : hindered cluster motion inside a tetrahedral carbon cage probed by crystallographic and computational studies.
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DOI：
10.1002/chem.201500904
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发表时间：
2015-07
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通讯作者：
Ting Yang;Yajuan Hao;Laura Abella;Q. Tang;Xiaohong Li;Yingbo Wan;A. Rodríguez‐Fortea;J. Poblet;Lai Feng;N. Chen
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作者：
Ting Yang;Yajuan Hao;Laura Abella;Q. Tang;Xiaohong Li;Yingbo Wan;A. Rodríguez‐Fortea;J. Poblet;Lai Feng;N. Chen
通过质谱、UV/维斯/NIR吸收光谱、（45）Sc NMR谱、循环伏安法和单晶X射线衍射等手段，对一个新的簇合物Sc2 O@Td（19151）-C76进行了分离和表征。晶体学分析明确地将笼状结构指定为Td（19151）-C76，这是第一个通过单晶X射线衍射表征的四面体富勒烯笼。研究还表明，Sc 2 O团簇的Sc <$O <$Sc角比Sc 2 O@Cs（6）-C82小得多，且Sc 2 O单元在Td（19151）-C76笼中是完全有序的.计算结果进一步表明，在Td（19151）-C_（76）笼中，Sc_2 O的团簇运动比在Cs（6）-C_（82）笼中受到更大的抑制.这些结果表明，笼的大小不仅影响形状，但也团簇内的运动富勒烯笼。
A new cluster fullerene, Sc2 O@Td (19151)-C76 , has been isolated and characterized by mass spectrometry, UV/Vis/NIR absorption, (45) Sc NMR spectroscopy, cyclic voltammetry, and single-crystal X-ray diffraction. The crystallographic analysis unambiguously assigned the cage structure as Td (19151)-C76 , which is the first tetrahedral fullerene cage characterized by single-crystal X-ray diffraction. This study also demonstrated that the Sc2 O cluster has a much smaller ScOSc angle than that of Sc2 O@Cs (6)-C82 and the Sc2 O unit is fully ordered inside the Td (19151)-C76 cage. Computational studies further revealed that the cluster motion of the Sc2 O is more restrained in the Td (19151)-C76 cage than that in the Cs (6)-C82 cage. These results suggest that cage size affects not only the shapes but also the cluster motion inside fullerene cages.