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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Theoretical study on the electronic structure and photophysical properties of a series of iridium(III) complexes bearing non-planar tetradentate chelate and substituted bipyrazolate chelate ligands
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Theoretical study on the electronic structure and photophysical properties of a series of iridium(III) complexes bearing non-planar tetradentate chelate and substituted bipyrazolate chelate ligands

机译：一系列铱（III）复合物的电子结构和光物理性质轴承非平面四烯烃螯合物和取代的双唑酯螯合配体的理论研究

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摘要

Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations have been adopted to investigate a series of iridium(III) complexes with different electron-accepting and electron-donating substituents (-CF3, -CN, -H, -CH3 and -N(CH3)(2)). All the studied complexes have distorted octahedral structures around the Ir(III) metal center with the d(6) configuration. The HOMO and LUMO distributions for all the studied complexes are mainly localized on the bipz and L ligands, respectively. The ionization potential and electron affinity have been calculated to evaluate the injection abilities of the holes and electrons in these studied complexes. The calculated lowest energy emissions using the TDDFT/M062X method are located at 498, 502, 445, 477 and 600 nm, respectively. The theoretical results show that these different substituents have different effects on the electronic structure and photophysical properties. This study can be useful for the design of potential blue phosphorescent organic light-emitting diode (OLED) materials. (C) 2020 Elsevier Ltd. All rights reserved.
机译：密度函数理论（DFT）和时间依赖性密度泛函理论（TDDFT）计算用于研究具有不同电子接受和电子提供的取代基的一系列铱（III）络合物（-CF3，-CN，-H， -CH3和-N（CH3）（2））。所有研究的复合物在IR（III）金属中心周围扭曲了八面体结构，具有D（6）配置。所有研究复合物的HOMO和LUMO分布分别主要位于BIPZ和L配体上。已经计算了电离电位和电子亲和性以评估这些研究复合物中孔和电子的注射能力。使用TDDFT / M062X方法计算的最低能量排放分别位于498,502,445,477和600nm。理论结果表明，这些不同的取代基对电子结构和光物理性质具有不同的影响。该研究对潜在的蓝磷光有机发光二极管（OLED）材料的设计有用。 （c）2020 elestvier有限公司保留所有权利。

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