Carbon Dioxide Hydrogenation Catalyzed by a Ruthenium Dihydride: A DFT and High-Pressure Spectroscopic Investigation

Carbon Dioxide Hydrogenation Catalyzed by a Ruthenium Dihydride: A DFT and High-Pressure Spectroscopic Investigation

Reaction pathways during CO2 hydrogenation catalyzed by the Ru dihydride complex [Ru(dmpe)2H2] (dmpe=Me2PCH2CH2PMe2) have been studied by DFT calculations and by IR and NMR spectroscopy up to 120 bar in toluene at 300 K. CO2 and formic acid readily inserted into or reacted with the complex to form f...

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Veröffentlicht in:Chemistry : a European journal 2007-01, Vol.13 (14), p.3886-3899
Hauptverfasser: Urakawa, Atsushi, Jutz, Fabian, Laurenczy, Gábor, Baiker, Alfons
Format: Artikel
Sprache:eng
Schlagworte:
carbon dioxide fixation
density functional calculations
high-pressure chemistry
hydrogenation
ruthenium
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Zusammenfassung:Reaction pathways during CO2 hydrogenation catalyzed by the Ru dihydride complex [Ru(dmpe)2H2] (dmpe=Me2PCH2CH2PMe2) have been studied by DFT calculations and by IR and NMR spectroscopy up to 120 bar in toluene at 300 K. CO2 and formic acid readily inserted into or reacted with the complex to form formates. Two formate complexes, cis‐[Ru(dmpe)2(OCHO)2] and trans‐[Ru(dmpe)2H(OCHO)], were formed at low CO2 pressure (
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.200601339