Buckyball Difluoride F2 @C60 +—A Single-Molecule Crystal

Cina Foroutan-Nejad, Michal Straka, Israel Fernández, Gernot Frenking

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

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 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.

Original languageEnglish
Pages (from-to)13931-13934
Number of pages4
JournalAngewandte Chemie - International Edition
Volume57
Issue number42
DOIs
StatePublished - 15 Oct 2018

Keywords

  • DFT calculations
  • bonding analysis
  • endohedral fullerenes
  • fluorine
  • molecular crystals

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