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Issue 15, 2012
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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.

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

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Publication details

The article was received on 28 Oct 2011, accepted on 13 Jan 2012 and first published on 29 Feb 2012


Article type: Paper
DOI: 10.1039/C2DT12057G
Citation: Dalton Trans., 2012,41, 4618-4625
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    Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters

    M. A. M. Al-Ibadi, S. B. Duckett and J. E. McGrady, Dalton Trans., 2012, 41, 4618
    DOI: 10.1039/C2DT12057G

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