title: Sc2O@Td 19151)-C76 : hindered cluster motion inside a tetrahedral carbon cage probed by crystallographic and computational studies.
abstract: 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 ScOSc 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.
authors.affiliation: Laboratory of Advanced Optoelectronic Materials, College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, Jiangsu, 212163 (China).
authors.forename: Ting
authors.initials: T
authors.lastname: Yang
authors.affiliation: College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006 (China).
authors.forename: Yajuan
authors.initials: Y
authors.lastname: Hao
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili c/Marcel⋅lí Domingo 1, 43007 Tarragona (Spain).
authors.forename: Laura
authors.initials: L
authors.lastname: Abella
authors.affiliation: Laboratory of Advanced Optoelectronic Materials, College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, Jiangsu, 212163 (China).
authors.forename: Qiangqiang
authors.initials: Q
authors.lastname: Tang
authors.affiliation: Laboratory of Advanced Optoelectronic Materials, College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, Jiangsu, 212163 (China).
authors.forename: Xiaohong
authors.initials: X
authors.lastname: Li
authors.affiliation: Laboratory of Advanced Optoelectronic Materials, College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, Jiangsu, 212163 (China).
authors.forename: Yingbo
authors.initials: Y
authors.lastname: Wan
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili c/Marcel⋅lí Domingo 1, 43007 Tarragona (Spain). josepmaria.poblet@urv.cat.
authors.forename: Antonio
authors.initials: A
authors.lastname: Rodríguez-Fortea
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili c/Marcel⋅lí Domingo 1, 43007 Tarragona (Spain). antonio.rodriguezf@urv.cat.
authors.forename: Josep M
authors.initials: JM
authors.lastname: Poblet
authors.affiliation: College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006 (China). fenglai@suda.edu.cn.
authors.forename: Lai
authors.initials: L
authors.lastname: Feng
authors.affiliation: Laboratory of Advanced Optoelectronic Materials, College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, Jiangsu, 212163 (China). chenning@suda.edu.cn.
authors.forename: Ning
authors.initials: N
authors.lastname: Chen
keywords: cage compounds; carbon; cluster compounds; fullerenes; scandium