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Mun Hon Cheah and Stephen P. Best XAFS and DFT Characterisation of Protonated Reduced Fe Hydrogenase Analogues and Their Implications for Electrocatalytic Proton Reduction European Journal of Inorganic Chemistry 2011

Version of Record online: 2 FEB 2011 | DOI: 10.1002/ejic.201001099

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The two reaction paths for dihydrogen elimination from two-electron-reduced, protonated diiron compounds related to the hydrogenase H-cluster available from DFT calculations are considered in terms of a range of spectroscopic, electrochemical, DFT and XAFS studies of [FeH(CO)3](μ-PPh3)2. Limitations are evident for the transition states associated with both of the calculated reaction paths.

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