title: Sm@C2v(19138)-C76: A Non-IPR Cage Stabilized by a Divalent Metal Ion.
abstract: Although a non-IPR fullerene cage is common for endohedral cluster fullerenes, it is very rare for conventional endofullerenes M@C2n, probably because of the minimum geometry fit effect of the endohedral single metal ion. In this work, we report on a new non-IPR endofullerene Sm@C2v(19138)-C76, including its structural and electrochemical features. A combined study of single-crystal X-ray diffraction and DFT calculations not only elucidates the non-IPR cage structure of C2v(19138)-C76 but also suggests that the endohedral Sm(2+) ion prefers to reside along the C2 cage axis and close to the fused pentagon unit in the cage framework, indicative of a significant metal-cage interaction, which alone can stabilize the non-IPR cage. Furthermore, electrochemical studies reveal the fully reversible redox behaviors and small electrochemical gap of Sm@C2v(19138)-C76, which are comparable to those of IPR species Sm@D3h-C74.
authors.forename: Yajuan
authors.initials: Y
authors.lastname: Hao
authors.forename: Lai
authors.initials: L
authors.lastname: Feng
authors.affiliation: ‡Beijing National Laboratory for Molecular Sciences, State Key Lab of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Xu
authors.forename: Zhenggen
authors.initials: Z
authors.lastname: Gu
authors.affiliation: ‡Beijing National Laboratory for Molecular Sciences, State Key Lab of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
authors.forename: Ziqi
authors.initials: Z
authors.lastname: Hu
authors.affiliation: ‡Beijing National Laboratory for Molecular Sciences, State Key Lab of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
authors.forename: Zujin
authors.initials: Z
authors.lastname: Shi
authors.affiliation: §Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, Tsukuba 305-8577, Japan.
authors.forename: Zdeněk
authors.initials: Z
authors.lastname: Slanina
authors.affiliation: ∥Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, Praha 2 128 43, Czech Republic.
authors.forename: Filip
authors.initials: F
authors.lastname: Uhlík
mesh_terms: D002413:Cations, Divalent; D018360:Crystallography, X-Ray; D055664:Electrochemical Techniques; D037741:Fullerenes / Q000737:chemistry*; D007536:Isomerism; D015394:Molecular Structure; D009532:Nickel / Q000737:chemistry*; D010084:Oxidation-Reduction; D011789:Quantum Theory
chemical_list: D002413:Cations, Divalent; D037741:Fullerenes; D009532:Nickel