Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages
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- 作者：Shengxian Xu ; Jinglan Wang ; Hongying Xia ; Feng Zhao…
- 关键词：Density functional theory ; Emission energy ; HF exchange ; Iridium (III) complex ; Vertical excitation energy
- 刊名：Journal of Molecular Modeling
- 出版年：2015
- 出版时间：February 2015
- 年：2015
- 卷：21
- 期：2
- 全文大小：433 KB
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文摘
The accurate prediction for the emission energies of the phosphorescent Ir (III) complexes is very useful for the realizing of full-color displays and large-area solid-state lighting in OLED fields. Quantum chemistry calculations based on TDDFT methods are most widely used to directly compute the triplet vertical excitation energies, yet sometimes the universality of these calculations can be limited because of the lack of experimental data for the relative family of structural analogues. In this letter, 16 literature emission energies at low temperature are linearly correlated with their theoretical values computed by TDDFT using exchange-correlation functionals containing various HF exchange percentage with the relation of E exp em --.2ē calc em . The relation is proven to be robust across a wide range of structures for Ir (III) complexes. These theoretical studies should be expected to provide some guides for the design and synthesis of efficient emitting materials. Graphical Abstract Iridium (III) complexes