Synthesis and Structure of LaSc2N@Cs(hept)‐C80 with One Heptagon and Thirteen Pentagons |
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| Authors: | Dr. Yang Zhang Kamran B. Ghiassi Qingming Deng Nataliya A. Samoylova Prof. Marilyn M. Olmstead Prof. Alan L. Balch Dr. Alexey A. Popov |
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| Affiliation: | 1. Leibniz Institute for Solid State and Materials Research, Helmholtzstrasse 20, 01069 Dresden (Germany);2. Department of Chemistry, University of California, Davis, CA 95616 (USA) |
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| 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. |
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| Keywords: | cage compounds density functional calculations fullerenes scandium X‐ray diffraction |
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