Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes,International Journal of Quantum Chemistry

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Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-01-24 , DOI: 10.1002/qua.26167
Paulina Dreyse ₁ , Mireya Santander‐Nelli ₁ , David Zambrano ₂ , Luis Rosales ₂ , Luis Sanhueza _{3,

4}

Affiliation

The structures and electronic properties of a series of cyclometalated Ir(III) complexes with substituted dppz ancillary ligand (dppz: dipyrido[3,2‐a:2′,3′‐c]phenazine) including tert‐butyl, pyrrolidine ring, and alkoxys substituents as donor group have been theoretically study. With the aim of highlight the attractive qualities of each system for their use as luminescent material, the effects of the electron‐donor substituents onto dppz was evaluated on the structural, charge transport, absorption, and phosphorescent properties. The effect of the substituent was studied on the modulation of the bright and dark triplet states. Main results show that ortho‐methoxy and tert‐butyl substituents act as lower electron‐donating groups, then, efficient electron donation ability was displayed with alkoxy (ethoxy and propoxy) substituents. The best performance was found in a complex with pyrrolidine ring according since their phosphorescence is favored, highlighting their larger electric transition dipole moment value, proposing this system as potential candidate to LEC technology.

中文翻译：

基于dppz的配体上的电子给体取代基可控制Ir（III）配合物中从暗到亮发射态的发光

一系列具有取代的dppz辅助配体（dppz：dipyrido [3,2-a：2'，3'-c] phenazine）的环化金属Ir（III）配合物的结构和电子性质，包括叔丁基，吡咯烷环和作为供体的烷氧基取代基已在理论上进行了研究。为了突出每个系统用作发光材料的诱人品质，对电子给体取代基对dppz的影响进行了结构，电荷传输，吸收和磷光性质的评估。研究了取代基对亮和暗三重态的调制的影响。主要结果表明，邻甲氧基和叔丁基取代基充当较低的供电子基团，然后，烷氧基（乙氧基和丙氧基）取代基表现出有效的供电子能力。

更新日期：2020-01-24

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