Formation of [Ru(NHC)4(η2-O2)H] +: An unusual, high frequency hydride chemical shift and facile, reversible coordination of O2

L. Jonas L. Häller; Elena Mas-Marzá; Aitor Moreno; John P. Lowe; Stuart A. Macgregor; Mary F. Mahon; Paul S. Pregosin; Michael K. Whittlesey

doi:10.1021/ja9039345

Formation of [Ru(NHC)₄(η²-O₂)H] ⁺: An unusual, high frequency hydride chemical shift and facile, reversible coordination of O₂

L. Jonas L. Häller, Elena Mas-Marzá, Aitor Moreno, John P. Lowe, Stuart A. Macgregor, Mary F. Mahon, Paul S. Pregosin, Michael K. Whittlesey

School of Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

(Chemical Equation Presented) Reaction of the purple tetrakiscarbene ruthenium cation [Ru(IⁱPr₂Me₂) ₄H]⁺ (1, IⁱPr₂Me₂ = 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene) with oxygen affords the pink η²-O₂ hydride species [Ru(IⁱPr ₂Me₂)₄(η²-O₂)H] ⁺ (2). 2 displays (i) a very facile, reversible O₂ coordination and (ii) an unexpectedly positive hydride chemical shift, and both these features can be predicted and explained by density functional theory (DFT) calculations.

Original language	English
Pages (from-to)	9618-9619
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	131
Issue number	28
DOIs	https://doi.org/10.1021/ja9039345
Publication status	Published - 22 Jul 2009

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title = "Formation of [Ru(NHC)4(η2-O2)H] +: An unusual, high frequency hydride chemical shift and facile, reversible coordination of O2",

abstract = "(Chemical Equation Presented) Reaction of the purple tetrakiscarbene ruthenium cation [Ru(IiPr2Me2) 4H]+ (1, IiPr2Me2 = 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene) with oxygen affords the pink η2-O2 hydride species [Ru(IiPr 2Me2)4(η2-O2)H] + (2). 2 displays (i) a very facile, reversible O2 coordination and (ii) an unexpectedly positive hydride chemical shift, and both these features can be predicted and explained by density functional theory (DFT) calculations.",

author = "H{\"a}ller, {L. Jonas L.} and Elena Mas-Marz{\'a} and Aitor Moreno and Lowe, {John P.} and Macgregor, {Stuart A.} and Mahon, {Mary F.} and Pregosin, {Paul S.} and Whittlesey, {Michael K.}",

year = "2009",

month = jul,

day = "22",

doi = "10.1021/ja9039345",

language = "English",

volume = "131",

pages = "9618--9619",

journal = "Journal of the American Chemical Society",

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TY - JOUR

T1 - Formation of [Ru(NHC)4(η2-O2)H] +

T2 - An unusual, high frequency hydride chemical shift and facile, reversible coordination of O2

AU - Häller, L. Jonas L.

AU - Mas-Marzá, Elena

AU - Moreno, Aitor

AU - Lowe, John P.

AU - Macgregor, Stuart A.

AU - Mahon, Mary F.

AU - Pregosin, Paul S.

AU - Whittlesey, Michael K.

PY - 2009/7/22

Y1 - 2009/7/22

N2 - (Chemical Equation Presented) Reaction of the purple tetrakiscarbene ruthenium cation [Ru(IiPr2Me2) 4H]+ (1, IiPr2Me2 = 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene) with oxygen affords the pink η2-O2 hydride species [Ru(IiPr 2Me2)4(η2-O2)H] + (2). 2 displays (i) a very facile, reversible O2 coordination and (ii) an unexpectedly positive hydride chemical shift, and both these features can be predicted and explained by density functional theory (DFT) calculations.

AB - (Chemical Equation Presented) Reaction of the purple tetrakiscarbene ruthenium cation [Ru(IiPr2Me2) 4H]+ (1, IiPr2Me2 = 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene) with oxygen affords the pink η2-O2 hydride species [Ru(IiPr 2Me2)4(η2-O2)H] + (2). 2 displays (i) a very facile, reversible O2 coordination and (ii) an unexpectedly positive hydride chemical shift, and both these features can be predicted and explained by density functional theory (DFT) calculations.

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JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 28

ER -

Formation of [Ru(NHC)₄(η²-O₂)H] ⁺: An unusual, high frequency hydride chemical shift and facile, reversible coordination of O₂

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