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

Angewandte Chemie
Cina Foroutan-NejadGernot Frenking

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.

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Citations

Apr 9, 2020·Journal of Computational Chemistry·Prasenjit DasPratim K Chattaraj
Oct 1, 2020·Physical Chemistry Chemical Physics : PCCP·Diego M Andrada, Cina Foroutan-Nejad
Apr 2, 2021·Frontiers in Chemistry·Prasenjit Das, Pratim Kumar Chattaraj
Nov 21, 2019·Journal of the American Chemical Society·Adam JarošCina Foroutan-Nejad
Jun 28, 2019·Accounts of Chemical Research·Liangbing Gan
Mar 3, 2020·Inorganic Chemistry·Xuanchu GeRuhong Zhou
Nov 30, 2021·Physical Chemistry Chemical Physics : PCCP·Juan WangWei-Qun Shi

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