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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 55, Number 3
JKCSEZ 55(3)
June 20, 2011 

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

Iridium (III) quinoxaline 착물의 전자 구조, 인광 및 전기 발광 특성에 대한 DFT 및 시간-의존 DFT 연구
Xiao Qing Zhou, Ying Li, Yan Bo Sun*, Hong Xing Zhang

Xiao Qing Zhou, Ying Li, Yan Bo Sun*, Hong Xing Zhang
인광, 전기발광, 시간-의존 DFT 이론, 이리듐(III) , Phosphorescence, Electroluminescence, Time-dependant DFT theory, Iridium (III)
3개의 적색 발광 Ir(III) 착물들인 (fpmqx)2Ir(L) {fpmqx=2-(4-fluorophenyl)-3-methyl-quinoxaline; L=triazolylpyridine (trz) (1); L=picolinate (pic) (2) and L=acetylacetonate (acac) (3)}의 전자 구조, 흡수 및 인광 메커니즘, 전기 발광(EL) 특성 을 양자화학적으로 연구하였다. 계산 결과에 따르면, 1의 HOMO는 강한 ð-전자 받개 능력을 갖는 trz 부분에 편재되어 있 으며, 2와 3의 HOMO는 Ir d-오비탈 과 페닐 고리 π-오비탈의 결합이라는 것을 나타내었다. 이 논문에서는 1-3사이의 인 광 수득률과 차이에 대하여 연구하였으며, 1과 3보다 2의 EL 효율이 더 큰 이유를 합리적으로 설명하였다.

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 π-electron acceptor ability, and HOMO for 2 and 3 is the combination of Ir d- and phenyl ring π-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.

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