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](http://hg.y866.cn/compound/lib/scimg/usr/1/C0CC02821E.jpg)
