The electronic structure and photophysical properties of three Ir(III) complexes with the substituted 5,5′-di(trifluoromethyl)-3,3′-bipyrazole(bipz) ligand have been theoretically investigated by using density functional theory and time-dependent density functional theory method. The calculated results show that the energy gaps between of LUMO and HOMO (ΔE_L→H) of complexes 1, 2 and 3 are gradually decreased, that is, 3.54 eV, 3.07 eV and 2.95 eV for 1, 2 and 3, respectively. The lowest energy absorption wavelength of 1, 2 and 3 are located at 443 nm, 532 nm and 564 nm, respectively. The calculated 443 nm absorption for 1 is in good agreement with the experimental value. The lowest energy emissions of complexes 1, 2 and 3 are localized at 545 nm, 679 nm and 731 nm, respectively, simulated in CH₂Cl₂ medium at TPSSH level. The conclusion can be drawn that the different substituent groups in the bipz ligand results in the important effect on the electronic structure and photophysical properties. The research work can provide valuable information for the design of new organic light-emitting diodes materials.

中文翻译：

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从理论计算中得出的关于一系列磷光铱（III）配合物的光物理性质的见解

利用密度泛函理论和随时间变化的密度，从理论上研究了三种具有取代的5,5'-二（三氟甲基）-3,3'-联吡唑（bipz）配体的Ir（III）配合物的电子结构和光物理性质。功能理论方法。所计算出的结果表明，LUMO和HOMO（ΔE之间的能隙_L→H复合物）1，2和3逐渐减小，也就是说，3.54电子伏特，3.07 eV和2.95 eV的为1，2和3分别。的最低能量吸收波长1，2和3它们分别位于443nm，532nm和564nm。计算得出的1的443 nm吸收与实验值非常吻合。配合物1、2和3的最低能量发射分别位于545 nm，679 nm和731 nm，在TPSSH级别的CH ₂ Cl ₂介质中模拟。可以得出的结论是，bipz配体中的不同取代基会对电子结构和光物理性质产生重要影响。研究工作可为新型有机发光二极管材料的设计提供有价值的信息。