以N^N为辅助配体的铱配合物的电子结构和光谱性质的理论研究

Theoretical Study on Electronic Structure and Spectral Properties of Iridium Complexes with N^N as Auxiliary Ligand

自从铱(Ⅲ)配合物在OLED中的成功应用以来,磷光金属配合物在光电子材料领域的研究已成为热点。因为铱(Ⅲ)配合物具有自旋-轨道耦合能力强,理论量子效率高,磷光寿命短等优点。本文对两个含有N^N辅助配体的铱(Ⅲ)配合物的几何构型、吸收光谱、发射光谱等光物理方面的性质进行了系统的理论研究。

Iridium(Ⅲ)complexes have been extensively used in organic light emitting diodes(OLEDs).Iridium(Ⅲ)complexes have the high spin-orbit coupling(SOC),theoretical high emission quantum yield and short excited-state lifetime and so on.In this paper,we investigated two kinds of Ir(Ⅲ)complexes with N^N ancillary ligand on the geometrical structures,frontier molecular orbitals,absorption and phosphorescent spectra as well as the electroluminescent properties.