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

doi:10.1021/ic3007298

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

31 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 language	English
Pages (from-to)	5997-5999
Number of pages	3
Journal	Inorganic Chemistry
Volume	51
Issue number	11
DOIs	https://doi.org/10.1021/ic3007298
Publication status	Published - 2012 Jun 4

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Inorganic Chemistry

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

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.",

author = "Liu, {Yu Chiao} and Yen, {Tao Hung} and Tseng, {Yu Jan} and Hu, {Ching Han} and Lee, {Gene Hsiang} and Chiang, {Ming Hsi}",

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language = "English",

volume = "51",

pages = "5997--5999",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

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TY - JOUR

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

PY - 2012/6/4

Y1 - 2012/6/4

N2 - 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.

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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