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Issue 22, 2017
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A theoretical study on the mechanistic highlights behind the Brønsted-acid dependent merfac isomerization of homoleptic carbenic iridium complexes for PhOLEDs

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Abstract

Recently, a successful Brønsted-acid mediated geometric isomerization of the meridional homoleptic carbenic iridium(III) complexes tris-(N-phenyl,N-methyl-benzimidazol-2-yl)iridium(III) (1) and tris-(N-phenyl,N-benzyl-benzimidazol-2-yl)iridium(III) (2) into their facial form has been reported. In the present work the pronounced acid-dependency of this particular isomerization procedure is revisited and additional mechanistic pathways are taken into account. Moreover, the acid-induced material decomposition is addressed. All calculations are carried out using density functional theory (DFT) while the environmental effects in solution are accounted for by the COSMO-RS model. The simulated results clearly reveal the outstanding importance of the complex interplay between acid strength, coordinating power of the corresponding base and the steric influence of the ligand system in contrast to the plain calculation of minimum energy pathways for selected complexes. Eventually, general rules to enhance the material-specific reaction yields are provided.

Graphical abstract: A theoretical study on the mechanistic highlights behind the Brønsted-acid dependent mer–fac isomerization of homoleptic carbenic iridium complexes for PhOLEDs

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Publication details

The article was received on 05 Apr 2017, accepted on 10 May 2017 and first published on 19 May 2017


Article type: Paper
DOI: 10.1039/C7DT01201B
Citation: Dalton Trans., 2017,46, 7194-7209
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    A theoretical study on the mechanistic highlights behind the Brønsted-acid dependent merfac isomerization of homoleptic carbenic iridium complexes for PhOLEDs

    T. Setzer, C. Lennartz and A. Dreuw, Dalton Trans., 2017, 46, 7194
    DOI: 10.1039/C7DT01201B

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