title: Synthesis, isolation, and addition patterns of trifluoromethylated D5h and I(h) isomers of Sc3N@C80: Sc3N@D5h-C80(CF3)18 and Sc3N@I(h)-C80(CF3)14.
abstract: Sc(3)N@D(5h)-C(80) and Sc(3)N@I(h)-C(80) were trifluoromethylated with CF(3)I at 400 °C, affording mixtures of CF(3) derivatives. After separation with HPLC, the first multi-CF(3) derivative of Sc(3)N@D(5h)-C(80), Sc(3)N@D(5h)-C(80)(CF(3))(18), and three new isomers of Sc(3)N@I(h)-C(80)(CF(3))(14) were investigated by X-ray crystallography. The Sc(3)N@D(5h)-C(80)(CF(3))(18) molecule is characterized by a large number of double C-C bonds and benzenoid rings within the D(5h)-C(80) cage and a fully different position of the Sc(3)N unit compared to that in the pristine Sc(3)N@D(5h)-C(80). A detailed comparison of five Sc(3)N@I(h)-C(80)(CF(3))(14) isomers reveals a strong influence of the exohedral additions on the behavior of the Sc(3)N cluster inside the I(h)-C(80) cage.
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of Materials for Energy Conversion & Department of Materials Science and Engineering, University of Science and Technology of China (USTC), Hefei 230026, China. sfyang@ustc.edu.cn
authors.forename: Shangfeng
authors.initials: S
authors.lastname: Yang
authors.forename: Chuanbao
authors.initials: C
authors.lastname: Chen
authors.forename: Mingzhi
authors.initials: M
authors.lastname: Jiao
authors.forename: Nadezhda B
authors.initials: NB
authors.lastname: Tamm
authors.forename: Maria A
authors.initials: MA
authors.lastname: Lanskikh
authors.forename: Erhard
authors.initials: E
authors.lastname: Kemnitz
authors.forename: Sergey I
authors.initials: SI
authors.lastname: Troyanov
mesh_terms: D018360:Crystallography, X-Ray; D005466:Fluorocarbons / Q000138:chemical synthesis / Q000737:chemistry* / Q000302:isolation & purification; D037741:Fullerenes / Q000737:chemistry* / Q000302:isolation & purification; D007536:Isomerism; D008958:Models, Molecular; D017672:Nitrogen Compounds / Q000138:chemical synthesis / Q000737:chemistry* / Q000302:isolation & purification; D012538:Scandium / Q000737:chemistry* / Q000302:isolation & purification
chemical_list: D005466:Fluorocarbons; D037741:Fullerenes; D017672:Nitrogen Compounds; D012538:Scandium