کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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66759 | 48449 | 2010 | 6 صفحه PDF | دانلود رایگان |

The iridium(III) catalyzed hydrogenation of carbon dioxide under basic conditions was studied with density functional theory. It was found that the insertion of CO2 into an Ir–H bond proceeds via a two-step mechanism. The rate-limiting step was calculated to be the regeneration of the iridium(III) trihydride intermediate, and the overall barrier for the reaction was calculated to 26.1 kcal mol−1. The formation of the iridium trihydride proceeds via formation of a cationic Ir(H)2(H2) complex at which the base abstracts a proton from the dihydrogen ligand.
A density functional theory study of the mechanism of the iridium catalyzed hydrogenation of carbon dioxide is presented. The rate-limiting step is found to be the regeneration of the iridium(III) trihydride.Figure optionsDownload high-quality image (48 K)Download as PowerPoint slide
Journal: Journal of Molecular Catalysis A: Chemical - Volume 324, Issues 1–2, 1 June 2010, Pages 3–8