The mechanism of terminal- to mu-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 H-2.
Zampella, G., Fantucci, P., DE GIOIA, L. (2010). DFT characterization of the reaction pathways for terminal- to mu-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site. CHEMICAL COMMUNICATIONS, 46(46), 8824-8826 [10.1039/c0cc02821e].
DFT characterization of the reaction pathways for terminal- to mu-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site
ZAMPELLA, GIUSEPPE;FANTUCCI, PIERCARLO;DE GIOIA, LUCA
2010
Abstract
The mechanism of terminal- to mu-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 H-2.
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