DFT/TDDFT study on the electronic structures and optoelectronic properties of a series of iridium(III) complexes based on quinoline derivatives in OLEDs. (11th July 2013)

• Record Type: Journal Article
• Authors: Shang, Xiaohong; Han, Deming; Guan, Shuang; Zhang, Gang
• Is Part Of: Journal of physical organic chemistry. Volume 26:Number 10(2013:Oct.)
• Page Start: 784
• Page End: 790
• Publication Date: 2013-07-11
• Subjects: Ir(III) complexes -- organic light‐emitting diodes -- spectra -- time‐dependent density functional theory; Chemistry, Physical organic -- Periodicals; 547.1
• DOI: 10.1002/poc.3156
• Languages: English
• ISSNs: 0894-3230

Abstract

Abstract : The electronic structures and photophysical properties of several heteroleptic iridium(III) complexes Ir(C ∧ N)2 (acac) with acetylacetonate (acac) ligand, including1 [C ∧ N = 2‐phenylisoquinoline], 2 [C ∧ N = 2‐biphenyl‐4‐yl‐quinoline], 3 [C ∧ N = 2‐(fluoren‐2‐yl)‐quinoline], 4 [C ∧ N = 2‐dibenzofuran‐3‐yl‐quinoline], 5 [C ∧ N = 2‐dibenzothiophen‐3‐yl‐quinoline], and6 [C ∧ N = 2‐phenanthren‐2‐yl‐quinoline], have been investigated by density functional theory (DFT) and time‐dependent DFT. They show a wide color tuning of photoluminescence from orange–red (λ = 601 nm) to saturated red (λ = 685 nm). The calculated absorption and emission properties of complexes 1 and 2 are in good agreement with the available experimental data. Complex 6 has the smallest ionization potentials (IP) value, which is consistent with its highest occupied molecular orbital energy level, and thus its hole injection is easiest. Corresponding to its lowest unoccupied molecular orbital energy level, the assumed complex5 has the large electron affinities value and enhanced electron injection ability compared to the others. These calculated results show that the assumed complex3 may possess bettercharge transfer abilities than others and is the potential candidate for an efficient electrophosphorescent polymer‐based red‐emitting material. Copyright © 2013 John Wiley & Sons, Ltd. Abstract : The electronic structures and photophysical properties of six heteroleptic iridium(III) complexes have been investigated by density functional theory (DFT) and time‐dependent density functional theory (TDDFT). An assumed complex could be the potential candidate for an effcient electrophosphorescent polymer‐based red‐emitting material.