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Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine-Substituted Phenylpyridine Ligands
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6508-8355
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-9165-9649
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China.;E China Univ Sci & Technol, Inst Fine Chem, Shanghai 200237, Peoples R China..
2011 (English)In: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-1948, no 16, p. 2517-2524Article in journal (Refereed) Published
Abstract [en]

Time-dependent density functional theory (TD-DFT) with linear and quadratic response approaches was applied to calculate absorption and luminescence spectra of a number of facial and meridional iridium complexes with fluorine-substituted phenylpyridine (F(n)ppy) ligands. The absorption and luminescence spectra were studied to simulate the photophysical properties of electroluminescent devices fabricated on the basis of these iridium complexes used to increase spin-orbit coupling and the triplet-state blue emission of the corresponding organic light-emitting diodes (OLEDs). By using the quadratic response technique, the phosphorescence radiative rate constant and lifetime of the studied iridium complexes were calculated through spin-orbit coupling perturbation and compared with the measured data in experiments. A satisfactory agreement between these data permits us to guide improvements in the design of phosphorescence-based OLEDs by predicting the structure-property relationships through quantum chemical calculations.

Place, publisher, year, edition, pages
WILEY-BLACKWELL , 2011. no 16, p. 2517-2524
Keywords [en]
Iridium, Fluorine, Organic light-emitting diodes, Phosphorescence, Density functional calculations
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-243213DOI: 10.1002/ejic.201100084ISI: 000291560600004Scopus ID: 2-s2.0-79956298195OAI: oai:DiVA.org:kth-243213DiVA, id: diva2:1357783
Note

QC 20191004

Available from: 2019-10-04 Created: 2019-10-04 Last updated: 2019-10-04Bibliographically approved

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Minaev, Boris F.Ågren, Hans

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