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 language | English |
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Journal | Angewandte chemie-international edition |
Volume | 54 |
Issue number | 2 |
Pages (from-to) | 505-509 |
Number of pages | 5 |
ISSN | 1433-7851 |
DOIs | |
Publication status | Published - 2015 |
Externally published | Yes |
Keywords
- Cage Compounds
- Density Functional Calculations
- Fullerenes
- Scandium
- X-ray Diffraction