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Crystallographic analysis reveals C2 insertion leads to significant elongation in fullerene cages, suggesting enhanced properties in metallofullerenes.
The interplay between fullerene cages and endohedral units is crucial for the stability and properties of endohedral metallofullerenes (EMFs). However, clear visualization of such an interplay remains rare due to the scarcity of suitable comparative EMFs molecules. Here, we report for the first time a unique cage elongation along the cycloparaphenylene belt, induced by a direct C2 insertion within a Cs(6)-C82 cage. Through crystallographic analysis of Y2C2@Cs(6)-C82 and the comparative counterpart Y2@Cs(6)-C82, we reveal that, upon the C2 insertion, the Y2C2 cluster imposes directional stress on the carbon cage, leading to localized stretching in the specific cycloparaphenylene regions of the cage. As a result, the identical Cs(6)-C82 cage in Y2C2@Cs(6)-C82 is elongated by 0.089 Å compared to that in Y2@Cs(6)-C82. Our results provide crystallographic evidence for the endohedral C2-induced cage elongation and an in-depth understanding of the ambidextrous deformability of fullerene cages.
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Jia et al. (2025) studied this question.
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