Formation of [Ru(NHC)4(eta(2)-O2)H]+: an unusual, high frequency hydride chemical shift and facile, reversible coordination of O2.
Reaction of the purple tetrakiscarbene ruthenium cation [Ru(I(i)Pr(2)Me(2))(4)H](+) (1, I(i)Pr(2)Me(2) = 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene) with oxygen affords the pink eta(2)-O(2) hydride species [Ru(I(i)Pr(2)Me(2))(4)(eta(2)-O(2))H](+) (2). 2 displays (i) a very facile, reversible O(2) coordination and (ii) an unexpectedly positive hydride chemical shift, and both these features can be predicted and explained by density functional theory (DFT) calculations.
Häller
L Jonas L
LJ
School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK.
Mas-Marzá
Elena
E
Moreno
Aitor
A
Lowe
John P
JP
Macgregor
Stuart A
SA
Mahon
Mary F
MF
Pregosin
Paul S
PS
Whittlesey
Michael K
MK