Issue 87, 2023

Stabilizing a non-IPR C2(13333)-C74 cage with Lu2C2/Lu2O: the importance of encaged non-metallic elements

Abstract

A difference in encaged non-metallic element (i.e., C2versus O) leads to a clear change of intramolecular interactions and shifts in redox potentials of Lu2C2@C2(13333)-C74 and Lu2O@C2(13333)-C74, as a result of their distinct molecular orbital energy levels. Different from these two endoherals whose HOMOs are located on the cage, experimentally absent Lu2@C2(13333)-C74 possesses a HOMO predominantly delocalized on the internal Lu–Lu bond, accompanied by a much smaller HOMO–LUMO gap, suggesting that the presence of a non-metallic unit broadens the electrochemical gaps and consequently improves the kinetic stability. These findings shed light on the role of non-metallic moieties in clusterfullerenes, providing valuable insights into the stability and properties of metallofullerenes.

Graphical abstract: Stabilizing a non-IPR C2(13333)-C74 cage with Lu2C2/Lu2O: the importance of encaged non-metallic elements

Supplementary files

Article information

Article type
Communication
Submitted
20 Sept 2023
Accepted
06 Oct 2023
First published
06 Oct 2023

Chem. Commun., 2023,59, 12990-12993

Stabilizing a non-IPR C2(13333)-C74 cage with Lu2C2/Lu2O: the importance of encaged non-metallic elements

P. Yu, M. Li, S. Hu, C. Pan, W. Shen, K. Guo, Y. Xie, L. Bao, R. Zhang and X. Lu, Chem. Commun., 2023, 59, 12990 DOI: 10.1039/D3CC04668K

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