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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Tackling the Self-Aggregation of Ir-III Complexes: A Theoretical Study

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Coelho, Joao Paulo [1] ; Almeida, Tiago R. [1] ; Albuquerque, Rodrigo Q. [1, 2]
Total Authors: 3
[1] Univ Sao Paulo, Sao Carlos Inst Chem, BR-13560970 Sao Carlos, SP - Brazil
[2] Liverpool John Moores Univ, Sch Pharm & Biomol Sci, Liverpool L3 3AF, Merseyside - England
Total Affiliations: 2
Document type: Journal article
Source: European Journal of Inorganic Chemistry; n. 23, p. 2631-2636, JUN 22 2018.
Web of Science Citations: 0

Ir-III complexes are widely used in electroluminescent devices because of their appropriate photophysical properties. In the device, they can undergo supramolecular aggregation, which quenches their luminescence, as well as red shifts their emission, therefore downgrading the optical properties of the device. Here, we show that self-aggregation and red shift can be both prevented by designing new Ir-III complexes using well-established blue-emitting ones. Density functional theory (DFT) calculations reveal that the emitting triplet state of blue emitting Ir-III complexes modified with appropriate substituents do not red shift and their supramolecular aggregation is less favorable than that of the precursor unmodified compounds. These results open up new possibilities to tackle one of the downgrading mechanisms observed in luminescent devices. (AU)

FAPESP's process: 14/02071-5 - Theoretical investigation of the aggregation of cationic complexes of Ir(III) with potential application in LECs and OLEDs
Grantee:Rodrigo Queiroz de Albuquerque
Support type: Regular Research Grants