Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal

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Authors

FOROUTANNEJAD Cina STRAKA M. ISRAEL Fernandez FRENKING Gernot

Year of publication 2018
Type Article in Periodical
Magazine / Source Angewandte Chemie International Edition
MU Faculty or unit

Faculty of Science

Citation
Web https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201809699
Doi http://dx.doi.org/10.1002/anie.201809699
Keywords Bonding Analysis;DFT calculations;endohedral fullerenes;fluorine;molecular crystal
Description We 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 (sigma)u 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.
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