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

Grant number: 14/02071-5
Support type:Regular Research Grants
Duration: July 01, 2014 - June 30, 2016
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Rodrigo Queiroz de Albuquerque
Grantee:Rodrigo Queiroz de Albuquerque
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil


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)

Scientific publications (10)
(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)
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, JUN 22 2018. Web of Science Citations: 0.
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, JAN 6 2017. Web of Science Citations: 2.
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, DEC 5 2016. Web of Science Citations: 3.
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, OCT 18 2016. Web of Science Citations: 13.
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, FEB 2016. Web of Science Citations: 4.
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, 2016. Web of Science Citations: 12.
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, 2016. Web of Science Citations: 2.
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, JUN 4 2015. Web of Science Citations: 3.
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, DEC 11 2014. Web of Science Citations: 16.
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, SEP 18 2014. Web of Science Citations: 8.

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