Sc2O@Td(19151)‐C76: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies |
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| Authors: | Ting Yang Yajuan Hao Laura Abella Qiangqiang Tang Prof. Dr. Xiaohong Li Yingbo Wan Dr. Antonio Rodríguez‐Fortea Prof. Dr. Josep M. Poblet Prof. Dr. Lai Feng Prof. Dr. Ning Chen |
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| Affiliation: | 1. Laboratory of Advanced Optoelectronic Materials, College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, Jiangsu, 212163 (China);2. College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006 (China);3. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili c/Marcel?lí Domingo 1, 43007 Tarragona (Spain) |
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| Abstract: | A new cluster fullerene, Sc2O@Td(19151)‐C76, has been isolated and characterized by mass spectrometry, UV/Vis/NIR absorption, 45Sc 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 Sc2O cluster has a much smaller Sc?O?Sc angle than that of Sc2O@Cs(6)‐C82 and the Sc2O unit is fully ordered inside the Td(19151)‐C76 cage. Computational studies further revealed that the cluster motion of the Sc2O 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. |
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| Keywords: | cage compounds carbon cluster compounds fullerenes scandium |
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