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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Origin of rare and highly efficient phosphorescent and electroluminescent iridium(III) complexes based on C~∨N = N ligands, A theoretical explanation
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Origin of rare and highly efficient phosphorescent and electroluminescent iridium(III) complexes based on C~∨N = N ligands, A theoretical explanation

机译：基于C〜∨N= N配体的稀有高效磷光和电致发光铱（III）配合物的起源，理论解释

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摘要

The origin of the rare and highly strong phosphorescent (PL) and electroluminescent (EL) Ir(III) complexes with C~∨N - N ligand, tris[3,6-bis(phenyl)pyridazinato-N~1,C~2]iridium (Ir(BPPya)_3) (1), tris[1,4-bis(phenyl)phthalazine]iridium (Ir(BPPa)_3) (2), and tris[1-(2,6-dimethylphenoxy)-4-(4-chlorophenyl) phthalazine]iridium ((Ir(MPCPPZ)_3) (3) are investigated theoretically. By changing the conjugation length of the C~∨N - N ligand from BPPya to BPPa, one can tune the emission color from green in 1 to saturated red in 2. The addition of sterically bulky phenolic substituents in 3 exhibits the highest external quantum efficiency of 20.2% ph el~1 and luminescence efficiency of 18.4 cd A~1. Density functional theory (DFT) and time-dependent DFT (TDDFT) methods are used to rationalize these properties. The more promising PL and EL properties of 3 result from the bulky phenolic group, which acts as a pendant at the periphery of the emitting core and protects the emitting core from the hazardous intermolecular interaction of emitters and reduces luminescence quenching.
机译：具有C〜∨N-N配体tris [3,6-双（苯基）吡啶并嗪-N〜1，C〜2的稀有且高强度的磷光（EL）和电致发光（EL）Ir（III）配合物的起源]铱（Ir（BPPya）_3）（1），三[1,4-双（苯基）酞嗪]铱（Ir（BPPa）_3）（2）和三[1-（2,6-二甲基苯氧基）-理论上研究了4-（4-氯苯基）酞嗪]铱（（Ir（MPCPPZ）_3）（3），通过改变C〜∨N-N配体从BPPya到BPPa的共轭长度，可以调节发射色从1的绿色到2的饱和红色。在3中添加空间大的酚取代基具有最高的外部量子效率（20.1％phel〜1）和发光效率（18.4 cd A〜1）。密度泛函理论（DFT）和时间依赖的DFT（TDDFT）方法用于合理化这些性质，3的PL和EL性质更有希望来自于庞大的酚基，该酚基充当发射核外围的悬垂物并保护发射核不受haza影响发射体之间的大量分子间相互作用，减少了发光猝灭。

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