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

30 Citations (Scopus)

Abstract

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
Volume51
Issue number11
DOIs
Publication statusPublished - 2012 Jun 4

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Fullerenes
Hydrogenase
fullerenes
attachment
Electrons
X ray crystallography
Carbon Monoxide
Nuclear magnetic resonance spectroscopy
Cyclic voltammetry
crystallography
Electronic structure
Density functional theory
electrons
plots
communication
density functional theory
electronic structure
nuclear magnetic resonance
Communication
electronics

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

Liu, Yu Chiao ; Yen, Tao Hung ; Tseng, Yu Jan ; Hu, Ching Han ; Lee, Gene Hsiang ; Chiang, Ming Hsi. / Electron delocalization from the fullerene attachment to the diiron core within the active-site mimics of [FeFe]hydrogenase. In: Inorganic Chemistry. 2012 ; Vol. 51, No. 11. pp. 5997-5999.
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Electron delocalization from the fullerene attachment to the diiron core within the active-site mimics of [FeFe]hydrogenase. / Liu, Yu Chiao; Yen, Tao Hung; Tseng, Yu Jan; Hu, Ching Han; Lee, Gene Hsiang; Chiang, Ming Hsi.

In: Inorganic Chemistry, Vol. 51, No. 11, 04.06.2012, p. 5997-5999.

Research output: Contribution to journalArticle

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T1 - Electron delocalization from the fullerene attachment to the diiron core within the active-site mimics of [FeFe]hydrogenase

AU - Liu, Yu Chiao

AU - Yen, Tao Hung

AU - Tseng, Yu Jan

AU - Hu, Ching Han

AU - Lee, Gene Hsiang

AU - Chiang, Ming Hsi

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AB - 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.

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