Stabilizing non-IPR C2(13333)-C74 cage with Lu2C2/Lu2O: the importance of encaged non-metallic elements
Pengwei Yu+, Mengyang Li+, Shuaifeng Hu, Changwang Pan, Wangqiang Shen, Kun Guo, Yun-Peng Xie, Lipiao Bao*, Rui Zhang* and Xing Lu*
Chemical Communications
https://pubs.rsc.org/en/content/articlelanding/2023/cc/d3cc04668k
Abstract
The difference in encaged non-metallic element (i.e., C2 versus O) leads to 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 HOMO are located on the cage, experimentally absent Lu2@C2(13333)-C74 possesses HOMO predominantly delocalized on the internal Lu-Lu bond, accompanied by a much smaller HOMO-LUMO gap, suggesting that the presence of 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.
