Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters

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Abstract
Density functional theory has been used to provide atomic-level detail on the structures of metal hydride intermediates that have previously been proposed in the hydrogenation of phenylacetylene using Ru3(CO)10(PPh3)2. Based on a comparison of energetic data along with computed chemical shifts and coupling constants, we suggest that the detected species share a Ru3(μ-H)(μ-H) motif, with two distinct bridging hydride sites, rather than the terminal hydride proposed previously. The work illustrates how theory can be used as a complement to spectroscopy to enhance the accuracy of deductions, and to provide a basis for future rational design of second generation catalysts.