期刊
CHEMICAL COMMUNICATIONS
卷 46, 期 46, 页码 8824-8826出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cc02821e
关键词
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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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