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

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 H(2).