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Issue 45, 2011
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2H NMR calculations on polynuclear transition metal complexes: on the influence of local symmetry and other factors

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Abstract

It is now well-known that 2H solid-state NMR techniques can bring a better understanding of the interaction of deuterium with metal atoms in organometallic mononuclear complexes, clusters or nanoparticles. In that context, we have recently obtained experimental quadrupolar coupling constants and asymmetry parameters characteristic of deuterium atoms involved in various bonding situations in ruthenium clusters, namely D4Ru4(CO)12, D2Ru6(CO)18 and other related compounds [Gutmann et al., J. Am. Chem. Soc., 2010, 132, 11759], which are model compounds for edge-bridging (μ-H) and face-capping (μ3-H) coordination types on ruthenium surfaces. The present work is in line with density functional theory (DFT) calculations of the electric field gradient (EFG) tensors in deuterated organometallic ruthenium complexes. The comparison of quadrupolar coupling constants shows an excellent agreement between calculated and observed values. This confirms that DFT is a method of choice for the analysis of deuterium NMR spectra. Such calculations are achieved on a large number of ruthenium clusters in order to obtain quadrupolar coupling constants characteristic of a given coordination type: terminal-D, η2-D2, μ-D, μ3-D as well as μ4-D and μ6-D (i.e. interstitial deuterides). Given the dependence of such NMR parameters mainly on local symmetry, these results are expected to remain valid for large assemblies of ruthenium atoms, such as organometallic ruthenium nanoparticles.

Graphical abstract: 2H NMR calculations on polynuclear transition metal complexes: on the influence of local symmetry and other factors

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Publication details

The article was received on 26 Jun 2011, accepted on 09 Sep 2011 and first published on 12 Oct 2011


Article type: Paper
DOI: 10.1039/C1CP22081K
Citation: Phys. Chem. Chem. Phys., 2011,13, 20199-20207
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    2H NMR calculations on polynuclear transition metal complexes: on the influence of local symmetry and other factors

    I. del Rosal, T. Gutmann, B. Walaszek, I. C. Gerber, B. Chaudret, H. Limbach, G. Buntkowsky and R. Poteau, Phys. Chem. Chem. Phys., 2011, 13, 20199
    DOI: 10.1039/C1CP22081K

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