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Issue 42, 2011
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DFT calculations of 29Si-NMR chemical shifts in Ru(II) silyl complexes: Searching for trends and accurate values

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Abstract

The 29Si chemical shifts in a series of closely related Ru(II) silyl complexes have been calculated by DFT methods and compared to the experimental values. The factors that lead to possible discrepancies between experimental and calculated values have been identified. It is shown that it is necessary to include the spin-orbit coupling associated with the relativistic effects of the heavy atoms for quantitative agreement with observed chemical shifts but trends are reasonably reproduced when the calculations do not include this correction. An NBO analysis of the NMR contributions from the bonds to Si and the Si core shows the greater importance of the former and a fine tuning originating from the latter.

Graphical abstract: DFT calculations of 29Si-NMR chemical shifts in Ru(ii) silyl complexes: Searching for trends and accurate values

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Publication details

The article was received on 16 Jun 2011, accepted on 17 Aug 2011 and first published on 05 Oct 2011


Article type: Paper
DOI: 10.1039/C1DT11135C
Citation: Dalton Trans., 2011,40, 11321-11326

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    DFT calculations of 29Si-NMR chemical shifts in Ru(II) silyl complexes: Searching for trends and accurate values

    A. I. Poblador-Bahamonde, R. Poteau, C. Raynaud and O. Eisenstein, Dalton Trans., 2011, 40, 11321
    DOI: 10.1039/C1DT11135C

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