The dehydrogenation of alkanes to alkenes using pincer-iridium catalysts has been studied extensively. Pincer-ligated iridium dehydrogenation catalysts are known to be thermally robust, highly active, and in some cases regioselective for the formation of alpha olefins. In an attempt to develop more effective catalysts, we conducted a broad computational screening. We investigated the use of (PCP)Ir pincer catalysts in which the pincer ligand was based on a pyridine ring, with N at the position para to iridium. DFT calculation suggest this “para-pyridine” catalyst would give rates similar to those obtained with the parent <sup>R4</sup>PCP catalysts. However, alkylation or protonation of the nitrogen, lowers the energies of the key transition states of the catalytic cycle. Herein we report the synthesis of the “para-pyridine” catalyst and attempts at synthesis of the N- alkylated derivative.

Design and synthesis of "para-pyridine-PCP" iridium complexes and their activity as catalysts for alkane dehydrogenation

251st National Meeting (2016)

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