In this paper, the phosphorescent properties of six Ir(III) complexes with 2-(4-fluoro-3-(trifluoromethyl)-phenyl)pyridine (4 F-3CF3ppyH) as the cyclometalated ligand (two experimentally reported and four novelly designed) are investigated by density functional theory (DFT) and quadratic response (QR) time-dependent density functional theory (TDDFT) including spin−orbit coupling (SOC). The vibrationally resolved phosphorescence spectra were calculated to elucidate the experimental spectra. The strongest emission peak is mainly contributed by 0-0 transition. The strong shoulder peak can be ascribed as benzene ring and pyridine ring skeleton fundamental vibration transitions coupled with C-H wagging vibration transitions. The wide and weak emission band arises from the combination frequency. It was found that all of the six compounds could emit blue phosphorescence. To obtain the quantum yields, the radiative rate constant is quantitatively determined, while the nonradiative decay rate is qualitatively evaluated both by temperature-independent and temperature-dependent nonradiative decay processes. It shows that the quantum yields of all the six compounds are very high, which are evaluated to exceed 0.85. As a result, all of them are expected to be potential blue-emitting Ir(III) complexes.

在本文中，以2-（4-氟-3-（三氟甲基）-苯基）吡啶（4 F-3CF3ppyH）为环金属化配体的六种Ir（III）配合物的磷光性质（两个实验报告和四个新颖设计）通过密度泛函理论（DFT）和二次响应（QR）随时间变化的密度泛函理论（TDDFT）进行了研究，包括自旋轨道耦合（SOC）。计算振动分辨的磷光光谱以阐明实验光谱。最强的发射峰主要是由0-0跃迁引起的。较强的肩峰可归因于苯环和吡啶环骨架的基本振动转变以及CH摆动振动转变。宽而弱的发射频带是由组合频率引起的。发现这六种化合物均可发出蓝色磷光。为了获得量子产率，定量确定辐射速率常数，同时通过与温度无关和与温度相关的非辐射衰减过程来定性评估非辐射衰减率。它表明所有六个化合物的量子产率都很高，据估计超过0.85。结果，它们全部有望成为潜在的发蓝光的Ir（III）络合物。评估结果超过0.85。结果，它们全部有望成为潜在的发蓝光的Ir（III）络合物。评估结果超过0.85。结果，它们全部有望成为潜在的发蓝光的Ir（III）络合物。