Single-Crystal X‑Ray Diffraction of Yb@C82

Single-Crystal X‑Ray Diffraction of Yb@C82

Author: ChemistryViews

Endohedral metallofullerenes (EMFs) are a new class of hybrid molecules formed by encapsulation of metallic species inside fullerene cages. They show unique structures, novel properties, and potential applications in such fields as photovoltaics, biomedicine, and materials science.

Scientists from China, Japan, and the United States obtained single crystals of three soluble Yb@C82 isomers, namely, Yb@C2(5)-C82, Yb@Cs(6)-C82, and Yb@C2v(9)-C82, cocrystallized with NiII(octaethylporphyrin). These allowed accurate crystallographic elucidation of their molecular structures in terms of both cage symmetry and metal location.

The results from these crystallographic studies agree with the results of previous 13C NMR studies that determined only the cage isomers present for these three EMFs. Moreover, the team found that the Yb2+ ion tends to be localized in some specific areas within the cages, regardless of the cage symmetry. These locations correspond to electrostatic potential minima and give the most stable configurations of these Yb@C82 isomers.

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