Publication details
Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal
| Authors | |
|---|---|
| Year of publication | 2018 |
| Type | Article in Periodical |
| Magazine / Source | Angewandte Chemie International Edition |
| MU Faculty or unit | |
| Citation | |
| web | https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201809699 |
| Doi | https://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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