Abstract
AbstractWe report the F2@C60 system as the first example of an endohedral fullerene in which C60 acts as a cation C60+ interacting with endohedral anion, F2−. Our state‐of‐the‐art computations reveal that in F2@C60, despite of the known high electron affinity of C60, an electron is transferred from C60 to F2 resulting in the F2−@C60+ system. The F−F bond length in F2@C60 is substantially longer than in free F2, which is the result of electron‐transfer to the antibonding σu molecular orbital of F2. Interestingly, although there is a full charge‐transfer of one electron between C60 and F2, only negligible delocalized covalent interactions are found between F2− and C60+ which is a reminiscent of ionic crystals. Therefore, F2−@C60+ can be considered as a single‐molecule crystal. The other encapsulated halogens in C60 do not show such behavior.
Published Version
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