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Affiliation of Author(s):化学与生命科学学院
Teaching and Research Group:化学教研室
Journal:Journal of Physical Organic Chemistry
Funded by:省、市、自治区科技项目
Key Words:Ir(III) complexes; organic light-emitting diodes; spectra; time-dependent density functional theory
Abstract:The electronic structures and photophysical properties of several heteroleptic iridium(III) complexes Ir(C∧ N)2(acac) with acetylacetonate (acac) ligand, including 1 [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-quino- line], and 6 [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 (l = 601 nm) to saturated red (l = 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 complex 5 has the large electron affinities value and enhanced electron injection ability compared to the others. These calculated results show that the assumed complex 3 may possess better charge transfer abilities than others and is the potential candidate for an efficient electrophosphorescent polymer-based red-emitting material.
Co-author:韩德明,张钢
First Author:shangxiaohong
Indexed by:Journal paper
Volume:26
Issue:10
Page Number:1
Translation or Not:no
Date of Publication:2013-10-01