Endohedral dibenzenechromium

The possibility of having a metallocene species, in which metal atoms as well as the corresponding aromatic rings appear within a fullerene sphere, is analyzed from a theoretical point of view. The complexes were simulated by joining a Cr(C6H6) fragment to the inner wall of a C116 (Th) fullerene. The large cage of this fullerene makes it possible to place two of these fragments within the sphere, so that several possibilities for isomers can be contemplated, and the mono-endo, di-endo, mono-endo-mono-exo and di-exo geometries can be modeled and compared.

Graphical abstractThe possibility of having a complete dibenzenechromium into a large fullerene is studied from a theoretical point of view.Figure optionsDownload full-size imageDownload as PowerPoint slide