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Theoretical investigation of the aggregation of cationic complexes of Ir(III) with potential application in LECs and OLEDs

Abstract

Organic light-emitting diodes, OLEDs, or light-emitting electrochemical cells, LECs, very often use Ir(III) complexes as the blue emitter. These complexes can aggregate, decreasing the emission intensity and red shifting the emission peak, which in turn decreases the lifetime of those devices. The understanding of how the structure of an Ir(III) complex influences the dimer formation and its photophysical properties plays a major role to advance science in this field. In this proposal one wishes to employ theoretical tools like the Density Functional Theory, DFT, to investigate how appropriate modifications in the chemical structure of blue-luminescent Ir(III) complexes prevent aggregation while leave unchanged the excited states. This study will contribute to the design of new Ir(III) complexes to be successfully used as blue emitters in LECs or OLEDs, and the developed methodology may be extended to treat luminescent complexes with other transition metals. (AU)

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Scientific publications (13)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
NAGYMIHALY, ZOLTAN; CATURELLO, NAIDEL A. M. S.; TAKATSY, ANIKO; ARAGAY, GEMMA; KOLLAR, LASZLO; ALBUQUERQUE, RODRIGO Q.; CSOK, ZSOLT. Palladium-Mediated Catalysis Leads to Intramolecular Narcissistic Self-Sorting on a Cavitand Platform. Journal of Organic Chemistry, v. 82, n. 1, p. 390-396, . (14/02071-5)
COELHO, JOAO PAULO; ALMEIDA, TIAGO R.; ALBUQUERQUE, RODRIGO Q.. Tackling the Self-Aggregation of Ir-III Complexes: A Theoretical Study. European Journal of Inorganic Chemistry, n. 23, p. 2631-2636, . (14/02071-5)
RAVARO, LEANDRO P.; ALMEIDA, TIAGO. R.; ALBUQUERQUE, RODRIGO Q.; DE CAMARGO, ANDREA S. S.. The polynuclear complex Cu(4)I(4)py(4) loaded in mesoporous silica: photophysics, theoretical investigation, and highly sensitive oxygen sensing application. DALTON TRANSACTIONS, v. 45, n. 44, p. 17652-17661, . (14/02071-5, 13/07793-6, 13/24727-7)
ROSENFELDT, SABINE; STOETER, MATTHIAS; SCHLENK, MATHIAS; MARTIN, THOMAS; ALBUQUERQUE, RODRIGO QUEIROZ; FOERSTER, STEPHAN; BREU, JOSEF. In-Depth Insights into the Key Steps of Delamination of Charged 2D Nanomaterials. Langmuir, v. 32, n. 41, p. 10582-10588, . (14/02071-5)
CSOK, ZSOLT; SZUROCZKI, PETER; KOLLAR, LASZLO; NGO, HOANG MINH; LEDOUX-RAK, ISABELLE; CATURELLO, NAIDEL A. M. S.; ALBUQUERQUE, RODRIGO Q.. Intramolecular Cooperative Effects in Multichromophoric Cavitands Exhibiting Nonlinear Optical Properties. Journal of Physical Chemistry C, v. 119, n. 22, p. 12608-12615, . (14/02071-5)
GONCALVES E SILVA, FABIANA R.; CAPELO, RENATO G.; ALBUQUERQUE, RODRIGO Q.. Recent advances in lanthanide spectroscopy in Brazil. Journal of Luminescence, v. 170, p. 12-pg., . (14/01174-5, 14/02071-5)
GONCALVES E SILVA, FABIANA R.; CAPELO, RENATO G.; ALBUQUERQUE, RODRIGO Q.. Recent advances in lanthanide spectroscopy in Brazil. Journal of Luminescence, v. 170, n. 2, SI, p. 472-483, . (14/02071-5, 14/01174-5)
GOMES, JANAINA F.; GARCIA, AMANDA C.; PIRES, CLEITON; FERREIRA, EDUARDO B.; ALBUQUERQUE, RODRIGO Q.; TREMILIOSI-FILHO, GERMANO; GASPAROTTO, LUIZ H. S.. Impact of the AuAg NPs Composition on Their Structure and Properties: A Theoretical and Experimental Investigation. Journal of Physical Chemistry C, v. 118, n. 49, p. 28868-28875, . (12/02955-5, 12/10856-7, 14/02071-5, 09/08511-9)
RAVARO, LEANDRO P.; FORD, PETER C.; DE CAMARGO, ANDREA S. S.; SO, F; ADACHI, C; KIM, JJ. Optical materials based on copper (I) complexes and CdTe quantum dots loaded in solid matrices. ORGANIC LIGHT EMITTING MATERIALS AND DEVICES XXI, v. 10362, p. 7-pg., . (13/07793-6, 14/02071-5, 16/17495-0)
COELHO, JOAO PAULO; ALMEIDA, TIAGO R.; ALBUQUERQUE, RODRIGO Q.. Tackling the Self-Aggregation of Ir-III Complexes: A Theoretical Study. European Journal of Inorganic Chemistry, v. N/A, n. 23, p. 6-pg., . (14/02071-5)
SCHMIDT, TOBIAS; ALBUQUERQUE, RODRIGO Q.; KEMPE, RHETT; KUEMMEL, STEPHAN. Investigating the electronic structure of a supported metal nanoparticle: Pd in SiCN. Physical Chemistry Chemical Physics, v. 18, n. 46, p. 31966-31972, . (14/02071-5)
CATURELLO, NAIDEL A. M. S.; CSOK, ZSOLT; FERNANDEZ, GUSTAVO; ALBUQUERQUE, RODRIGO Q.. Influence of Metal, Ligand and Solvent on Supramolecular Polymerizations with Transition-Metal Compounds: A Theoretical Study. CHEMISTRY-A EUROPEAN JOURNAL, v. 22, n. 49, p. 17681-17689, . (14/02071-5)
CAPELO, RENATO G.; LEPPERT, LINN; ALBUQUERQUE, RODRIGO Q.. The Concept of Localized Atomic Mobility: Unraveling Properties of Nanoparticles. Journal of Physical Chemistry C, v. 118, n. 37, p. 21647-21654, . (12/02955-5, 14/02071-5, 14/01174-5)

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