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Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)<sub>4</sub>(L)H]<sup>0/+</sup>species (NHC = N-heterocyclic carbene; L = vacant, H<sub>2</sub>, N<sub>2</sub>, CO, MeCN, O<sub>2</sub>, P<sub>4</sub>, SO<sub>2</sub>, H<sup>−</sup>, F<sup>−</sup>and Cl<sup>−</sup>) and their [Ru(R<sub>2</sub>PCH<sub>2</sub>CH<sub>2</sub>PR<sub>2</sub>)<sub>2</sub>(L)H]<sup>+</sup>congeners

L.J.L. Haller, E. Mas-Marzá, Mateusz K. Cybulski, Rajashekharayya A. Sanguramath, Stuart A. Macgregor, Mary F. Mahon, Christophe Raynaud, Christopher A. Russell, Michael K. Whittlesey

Dalton Transactions · 2017 · 26 citations · 68 references

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Abstract

Relativistic DFT calculations rationalise hydride NMR chemical shifts in a range of Ru complexes.

References

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