Electron delocalization from the fullerene attachment to the diiron core within the active-site mimics of [FeFe]hydrogenase

Yu Chiao Liu, Tao Hung Yen, Yu Jan Tseng, Ching Han Hu, Gene Hsiang Lee, Ming Hsi Chiang

Research output: Contribution to journalArticle

31 Citations (Scopus)


Attachment of the redox-active C 60(H)PPh 2 group modulates the electronic structure of the Fe 2 core in [(μ-bdt)Fe 2(CO) 5(C 60(H)PPh 2)]. The neutral complex is characterized by X-ray crystallography, IR, NMR spectroscopy, and cyclic voltammetry. When it is reduced by one electron, the spectroscopic and density functional theory results indicate that the Fe 2 core is partially spin-populated. In the doubly reduced species, extensive electron communication occurs between the reduced fullerene unit and the Fe 2 centers as displayed in the spin-density plot. The results suggest that the [4Fe4S] cluster within the H cluster provides an essential role in terms of the electronic factor.

Original languageEnglish
Pages (from-to)5997-5999
Number of pages3
JournalInorganic Chemistry
Issue number11
Publication statusPublished - 2012 Jun 4


All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this