Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters |
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Authors: | Al-Ibadi Muhsen A M Duckett Simon B McGrady John E |
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Institution: | Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR, UK. |
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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 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. |
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