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Caiping Liu, Jamie N. T. Peck, Joseph A. Wright, Christopher J. Pickett and Michael B. Hall Density Functional Calculations on Protonation of the [FeFe]-Hydrogenase Model Complex Fe2(μ-pdt)(CO)4(PMe3)2 and Subsequent Isomerization Pathways European Journal of Inorganic Chemistry 2011

Version of Record online: 26 JAN 2011 | DOI: 10.1002/ejic.201001085

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The initial protonation of a diiron model complex occurs terminally at one Fe on the basal/basal isomer 1D rather than the apical/basal isomer 1A. Then, rearrangement occurs to the bridging species 2A, which then rearranges more slowly through two competing paths to the most stable isomer, 2D.

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