Issue 46, 2010
From the journal:

Chemical Communications

DFT characterization of the reaction pathways for terminal- to μ-hydrideisomerisation in synthetic models of the [FeFe]-hydrogenase active site†‡

Giuseppe Zampella,a   Piercarlo Fantuccia  and  Luca De Gioia*a  

* Corresponding authors

a Department of Biotechnology and Biosciences, University of Milan-Bicocca, Piazza della Scienza, 2 – 20126 Milan, Italy
E-mail: luca.degioia@unimib.it
Fax: +39 0264483478

Abstract

The mechanism of terminal- to μ-hydride isomerisation in models of synthetic complexes resembling the [FeFe]-hydrogenase active site has been elucidated by DFT calculations, revealing that Ray–Dutt reaction pathways are generally favoured, and providing some clues for the rational design of novel synthetic catalysts to produce H2.

Graphical abstract: DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site

  • This article is part of the themed collection: Hydrogen
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Article information

DOI
https://doi.org/10.1039/C0CC02821E
Article type
Communication
Submitted
26 Jul 2010
Accepted
23 Sep 2010
First published
18 Oct 2010

Chem. Commun., 2010,46, 8824-8826

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DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site

G. Zampella, P. Fantucci and L. De Gioia, Chem. Commun., 2010, 46, 8824 DOI: 10.1039/C0CC02821E

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