Scientific article
Open access

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

Published inDalton transactions, vol. 40, no. 42, p. 11321-11326
Publication date2011

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.

Affiliation Not a UNIGE publication
Citation (ISO format)
POBLADOR BAHAMONDE, Amalia Isabel et al. DFT calculations of <sup>29</sup>Si-NMR chemical shifts in Ru(ii) silyl complexes: Searching for trends and accurate values. In: Dalton transactions, 2011, vol. 40, n° 42, p. 11321–11326. doi: 10.1039/c1dt11135c
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Article (Published version)
ISSN of the journal1477-9226

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