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Atsushi Urakawa, Fabian Jutz, Gábor Laurenczy and Alfons Baiker Carbon Dioxide Hydrogenation Catalyzed by a Ruthenium Dihydride: A DFT and High-Pressure Spectroscopic Investigation Chemistry - A European Journal 13

Version of Record online: 12 FEB 2007 | DOI: 10.1002/chem.200601339

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Reaction pathways and mechanisms of CO2 hydrogenation catalyzed by [Ru(dmpe)2H2] (dmpe=Me2PCH2CH2PMe2) have been elucidated by high-pressure IR and NMR spectroscopy and DFT calculations. Insertion of H2 to form a formate complex is the rate-limiting step and the reaction preferably takes place via the trans route (see scheme). Removal of formic acid from the depicted dihydrogen-bonded complex seems to be crucial for catalytic efficiency, since formic acid can easily react with the complex to regenerate the original formate complex.

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