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Andreas Uhe, Dr. Markus Hölscher and Prof. Dr. Walter Leitner Analysis of Potential Molecular Catalysts for the Hydroamination of Ethylene with Ammonia: A DFT Study with [Ir(PCP)] and [Ir(PSiP)] Complexes Chemistry - A European Journal 19

Version of Record online: 26 NOV 2012 | DOI: 10.1002/chem.201202185

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A careful computational design is necessary to understand the strict energetic limitations of the hydroamination of ethylene with ammonia, with rhodium and iridium pincer catalysts. According to DFT computations, the iridium catalyst (see figure) with a finely tuned pincer ligand enables this challenging reaction.

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