title: Formation of [Ru(NHC)4(eta(2)-O2)H]+: an unusual, high frequency hydride chemical shift and facile, reversible coordination of O2.
abstract: 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.
authors: School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK.
authors: L Jonas L
authors: LJ
authors: Häller
authors: Elena
authors: E
authors: Mas-Marzá
authors: Aitor
authors: A
authors: Moreno
authors: John P
authors: JP
authors: Lowe
authors: Stuart A
authors: SA
authors: Macgregor
authors: Mary F
authors: MF
authors: Mahon
authors: Paul S
authors: PS
authors: Pregosin
authors: Michael K
authors: MK
authors: Whittlesey