Theoretical perspective of FIrpic derivatives: relationship between structures and photophysical properties

Jieqiong Li; Li Wang; Xin Wang; Jinglai Zhang; Xiaofeng Cui; Youwei Li; Bingkun Han

doi:10.1016/j.saa.2016.08.021

Theoretical perspective of FIrpic derivatives: relationship between structures and photophysical properties

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Jan 15:171:425-431. doi: 10.1016/j.saa.2016.08.021. Epub 2016 Aug 16.

Authors

Jieqiong Li¹, Li Wang², Xin Wang¹, Jinglai Zhang³, Xiaofeng Cui⁴, Youwei Li⁴, Bingkun Han⁴

Affiliations

¹ Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004, PR China.
² Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004, PR China. Electronic address: chemwangl@henu.edu.cn.
³ Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004, PR China. Electronic address: zhangjinglai@henu.edu.cn.
⁴ Minsheng College, Henan University, Kaifeng, Henan 475004, PR China.

PMID: 27569776
DOI: 10.1016/j.saa.2016.08.021

Abstract

The phosphorescent properties of a series of potential blue-emitting Ir(III) complexes (C^N)₂Ir(N^N') are studied by means of the density functional theory/time-dependent density functional theory (DFT/TDDFT). Their possibilities to be blue-emitting phosphors are theoretically evaluated by the electroluminescence (EL) performance and phosphorescence quantum yield. The effect of two different substituents attached on the difluorophenyl ring is explored by comparison of the complexes in groups I (1a-4a) and II (1b-4b). Furthermore, to explore the influence of the stronger electron-donating/withdrawing group substituted on the primary ligand, the properties of complexes 1c and 1d are estimated. All the substituents are added on the para-position of the corresponding ring. The comparable radiative rate constant (k_r) and nonradiative rate constant (k_nr) result in the similar quantum yield for complexes in two groups. Besides, the balance of the reorganization energies for complexes 2b-4b is better than others.

Keywords: Electroluminescence; Ir(III) complexes; OLED; Phosphorescence.