On the electronic structure of the hydrogenase H-cluster

David E. Schwab; Cedric Tard; Eric Brecht; John W. Peters; Christopher J. Pickett; Robert K. Szilagyi

doi:10.1039/b604994j

On the electronic structure of the hydrogenase H-cluster

David E. Schwab
, Cedric Tard
, Eric Brecht
, John W. Peters
, Christopher J. Pickett
, Robert K. Szilagyi

Montana State University
John Innes Centre
University of East Anglia

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

Abstract

X-ray absorption spectroscopic measurements and density functional calculations suggest that the hydrogenase H-cluster is best described as an electronically inseparable 6Fe-cluster due to extensive delocalization of frontier molecular orbitals of the iron centres, sulfide and the non-innocent dithiolate ligands.

Original language	English
Pages (from-to)	3696-3698
Number of pages	3
Journal	Chemical Communications
Issue number	35
DOIs	https://doi.org/10.1039/b604994j
Publication status	Published - 1 Jan 2006
Externally published	Yes

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title = "On the electronic structure of the hydrogenase H-cluster",

abstract = "X-ray absorption spectroscopic measurements and density functional calculations suggest that the hydrogenase H-cluster is best described as an electronically inseparable 6Fe-cluster due to extensive delocalization of frontier molecular orbitals of the iron centres, sulfide and the non-innocent dithiolate ligands.",

author = "Schwab, \{David E.\} and Cedric Tard and Eric Brecht and Peters, \{John W.\} and Pickett, \{Christopher J.\} and Szilagyi, \{Robert K.\}",

year = "2006",

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doi = "10.1039/b604994j",

language = "English",

pages = "3696--3698",

journal = "Chemical Communications",

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T1 - On the electronic structure of the hydrogenase H-cluster

AU - Schwab, David E.

AU - Tard, Cedric

AU - Brecht, Eric

AU - Peters, John W.

AU - Pickett, Christopher J.

AU - Szilagyi, Robert K.

PY - 2006/1/1

Y1 - 2006/1/1

N2 - X-ray absorption spectroscopic measurements and density functional calculations suggest that the hydrogenase H-cluster is best described as an electronically inseparable 6Fe-cluster due to extensive delocalization of frontier molecular orbitals of the iron centres, sulfide and the non-innocent dithiolate ligands.

AB - X-ray absorption spectroscopic measurements and density functional calculations suggest that the hydrogenase H-cluster is best described as an electronically inseparable 6Fe-cluster due to extensive delocalization of frontier molecular orbitals of the iron centres, sulfide and the non-innocent dithiolate ligands.

U2 - 10.1039/b604994j

DO - 10.1039/b604994j

M3 - Article

C2 - 17047815

AN - SCOPUS:33748171108

SN - 1359-7345

SP - 3696

EP - 3698

JO - Chemical Communications

JF - Chemical Communications

IS - 35

ER -

On the electronic structure of the hydrogenase H-cluster

Abstract

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