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H2 Addition to (Me4PCP)Ir(CO): Studies of the Isomerization Mechanism


Reduced steric demand of the Me4PCP pincer ligand [PCP = C6H3-2,6-(CH2PR2)2 R=Me], allows for a more open metal center. This is evident through structure and reactvity comparisons between (Me4PCP)Ir derivatives and other (R4PCP)Ir complexes (R = tBu, iPr, CF3). In particular, isomerization from cis-(R4PCP)Ir(H)2(CO) to trans-(R4PCP)Ir(H)2(CO) is more facile when R = Me than when R = iPr. Deuterium incorporation in the hydride ligands from solvent C6D6 was observed during this isomerization when R = Me. This deuterium exchange has not been observed for other analogous R4PCP iridium complexes. A kinetic study of the cis/trans isomerization combined with computational studies suggest that the cis/trans isomerization proceeds through a CO-inserstion pathway involving a formyl intermediate

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Publication details

The article was received on 13 Jul 2018, accepted on 05 Oct 2018 and first published on 11 Oct 2018

Article type: Paper
DOI: 10.1039/C8DT02861C
Citation: Dalton Trans., 2018, Accepted Manuscript
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    H2 Addition to (Me4PCP)Ir(CO): Studies of the Isomerization Mechanism

    T. T. Lekich, J. B. Gary, S. M. Bellows, T. R. Cundari, L. M. Guard and D. M. Heinekey, Dalton Trans., 2018, Accepted Manuscript , DOI: 10.1039/C8DT02861C

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