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

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Publication details

JournalDalton Transactions
DateE-pub ahead of print - 29 Feb 2012
DatePublished (current) - 21 Apr 2012
Issue number15
Number of pages8
Pages (from-to)4618-4625
Early online date29/02/12
Original languageEnglish


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.

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