title: Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters.
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 Ru(3)(CO)(10)(PPh(3))(2). Based on a comparison of energetic data along with computed chemical shifts and coupling constants, we suggest that the detected species share a Ru(3)(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.
authors.affiliation: Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR, UK.
authors.forename: Muhsen A M
authors.initials: MA
authors.lastname: Al-Ibadi
authors.forename: Simon B
authors.initials: SB
authors.lastname: Duckett
authors.forename: John E
authors.initials: JE
authors.lastname: McGrady