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所属单位：化学与生命科学学院

教研室：化学教研室

发表刊物：Journal of Physical Organic Chemistry

项目来源：省、市、自治区科技项目

关键字：Ir(III) complexes; organic light-emitting diodes; spectra; time-dependent density functional theory

摘要：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.

合写作者：韩德明,张钢

第一作者：尚小红

论文类型：期刊论文

卷号：26

期号：10

页面范围：1

是否译文：否

发表时间：2013-10-01