The York Research Database

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 Ru (CO) (PPh ) . Based on a comparison of energetic data along with computed chemical shifts and coupling constants, we suggest that the detected species share a Ru (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.