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Issue 43, 2009
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Metal–ligand cooperation in the trans addition of dihydrogen to a pincer Ir(I) complex: a DFT study

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Abstract

DFT calculations on the hydrogenation of a (PNP)Ir(I) complex, to give the transrather then the cisdihydride isomer, show that the reaction proceeds via a deprotonation/protonation of the ligand arm with concomitant dearomatization/aromatization of the pyridine core. Thus, the actual H2 activation step occurs by an Ir(III) complex and not by the Ir(I) starting complex, as supported by experimental observations. This ligand participation allows for products that would otherwise be inaccessible. In addition, trace amounts of water, which are likely to be present in the solvent, facilitate proton transfer reaction steps.

Graphical abstract: Metal–ligand cooperation in the trans addition of dihydrogen to a pincer Ir(i) complex: a DFT study

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Publication details

The article was received on 19 May 2009, accepted on 03 Sep 2009 and first published on 28 Sep 2009


Article type: Paper
DOI: 10.1039/B909852F
Citation: Dalton Trans., 2009, 9433-9439
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    Metal–ligand cooperation in the trans addition of dihydrogen to a pincer Ir(I) complex: a DFT study

    M. A. Iron, E. Ben-Ari, R. Cohen and D. Milstein, Dalton Trans., 2009, 9433
    DOI: 10.1039/B909852F

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