DFT and Time-dependant DFT Investigation of eLectronic Structure, Phosphorescence and Electroluminescence Properties of Iridium (III) Quinoxaline Complexes

Journal of the Korean Chemical Society

Xiao Qing Zhou¹  Ying Li¹  Hong Xing Zhang¹  Yan Bo Sun¹ 

关键词: Phosphorescence;    Electroluminescence;    Time-dependant DFT theory;    Iridium (III);   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Quantum-chemistry study was explored to investigate the electronic structures, absorption and phosphorescence mechanism, as well as electroluminescence (EL) properties of three red-emitting Ir(III) complexes, (fpmqx)2Ir(L) {fpmqx=2-(4-fluorophenyl)-3-methyl-quinoxaline; L=triazolylpyridine (trz) (1); L=picolinate (pic) (2) and L=acetylacetonate (acac) (3)}. The calculated results show that the HOMO distribution for 1 is mainly localized on trz moiety due to its stronger ¥ð-electron acceptor ability, and HOMO for 2 and 3 is the combination of Ir d- and phenyl ring ¥ð-orbital. The higher phosphorescence yields and differences among 1-3 are investigated in this paper. In addition, the reasons of higher EL efficiency of 2 than 1 and 3 have been rationalized.

【 授权许可】

Unknown