Synthesis and Structure of LaSc2N@Cs(hept)-C80 with One Heptagon and Thirteen Pentagons.

Yang Zhang, Kamran B. Ghiassi, Qingming Deng, Nataliya A. Samoylova, Marilyn M. Olmstead, Alan L. Balch, Alexey A. Popov

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The synthesis and single-crystal X-ray structural characterization of the first endohedral metallofullerene to contain a heptagon in the carbon cage are reported. The carbon framework surrounding the planar LaSc2N unit in LaSc2N@Cs(hept)-C80 consists of one heptagon, 13 pentagons, and 28 hexagons. This cage is related to the most abundant Ih-C80 isomer by one Stone-Wales-like, heptagon/pentagon to hexagon/hexagon realignment. DFT computations predict that LaSc2N@Cs(hept)-C80 is more stable than LaSc2N@D5h-C80, and suggests that the low yield of the heptagon-containing endohedral fullerene may be caused by kinetic factors.
Original languageEnglish
JournalAngewandte chemie-international edition
Volume54
Issue number2
Pages (from-to)505-509
Number of pages5
ISSN1433-7851
DOIs
Publication statusPublished - 2015
Externally publishedYes

Keywords

  • Cage Compounds
  • Density Functional Calculations
  • Fullerenes
  • Scandium
  • X-ray Diffraction

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