title: Azide addition to Sc2@C66: favorable activity on unsaturated linear triquinanes and dramatic reactivity difference compared with the free C66 cage.
abstract: Density functional theory calculations on methyl azide additions to C66 and Sc2@C2v(4059)-C66 suggest that the best addition sites type E[5,6]-56 bond e2 and the new type D[5,6]-55 bond d for C66 and type G[5,5]-66 bond g for Sc2@C66 are located on the unsaturated linear triquinane moieties.
authors.affiliation: Institute for Chemical Physics and Department of Chemistry, MOE Key Laboratory for Non-equilibrium Condensed Matter, Quantum Engineering, School of Science, Xi'an Jiaotong University, Xi'an 710049, China. xzhao@mail.xjtu.edu.cn.
authors.forename: Qiao-Zhi
authors.initials: QZ
authors.lastname: Li
authors.forename: Jia-Jia
authors.initials: JJ
authors.lastname: Zheng
authors.forename: Xiang
authors.initials: X
authors.lastname: Zhao
mesh_terms: D001386:Azides / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D012538:Scandium / Q000737:chemistry*
chemical_list: D001386:Azides; D002244:Carbon; D012538:Scandium