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Tackling the Self‐Aggregation of Ir III Complexes: A Theoretical Study
Author(s) -
Paulo Coelho Joao,
Almeida Tiago R.,
Albuquerque Rodrigo Q.
Publication year - 2018
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201800189
Subject(s) - chemistry , electroluminescence , luminescence , supramolecular chemistry , density functional theory , aggregation induced emission , photochemistry , red shift , blueshift , fluorescence , crystallography , computational chemistry , photoluminescence , optoelectronics , crystal structure , organic chemistry , physics , layer (electronics) , quantum mechanics , galaxy
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.