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Wesley H. Bernskoetter and Nilay Hazari A Computational Investigation of the Insertion of Carbon Dioxide into Four- and Five-Coordinate Iridium Hydrides European Journal of Inorganic Chemistry 2013

Version of Record online: 13 MAY 2013 | DOI: 10.1002/ejic.201300170

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The insertion of CO2 into iridium hydrides has been proposed as a crucial step in the iridium-catalyzed hydrogenation of CO2. We used DFT to explore the mechanism of CO2 insertion into five-coordinate iridium(III) dihydrides and four-coordinate iridium(I) monohydrides with pincer ligands, and also calculated the catalytic cycle for thermal CO2 hydrogenation starting from an iridium(III) dihydride.

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