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Theoretical study and design of highly efficient platinum(ii) complexes bearing tetradentate ligands for OLED

机译：高效铂（II）复合物的理论研究与设计轴承硫酸四元配体OLED

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Density functional theory and time-dependent density functional theory investigations were performed on the geometrical structures, basic photophysical properties, phosphorescence quantum efficiency ( Φ _(PL) ), and reorganization energy ( λ ) calculations of a new potential class of tetradentate Pt( II ) complexes Pt[ppz-O-Popy] ( 1 ) (where ppz = phenyl-pyrazole; Popy = phenoxyl-pyridine), Pt[pmi-O-Popy] ( 2 ) (where pmi = phenyl-methylimidazole), Pt[pmi-O-Cbpy] ( 3 ) (where Cbpy = carbazolyl-pyridine) and Pt[ppz-O-Cbpy] ( 4 ), which show highly efficient ( Φ _(PL) > 80%) and deep-blue emission. Nonradiative decay processes were investigated in order to obtain a more reliable nonradiative decay rate comparison. The calculated results confirm that tetradentate Pt( II ) complexes are conducive to maintaining the rigidity of the molecules. The extended conjugation complexes with carbazole groups in 3 and 4 can not only improve the structural rigidity but also enhance the capability and balance of charge transfer. Thereupon, the following two designed derivatives Pt[pmi-O-Cbmi] ( 5 ) and Pt[pmi-O-Cbbm] ( 6 ) which substitute pyridine with imidazole and benzimidazole based on complexes 3 and 4 are also considered for promising materials exploitation and theoretical understanding. The charge transfer balance performance and the radiative decay rate constant ( k _(r) ) of 5 and 6 are greatly improved compared with 1–4 , and the better structural rigidity will weaken nonradiative decay pathways, which may result in a higher phosphorescence quantum efficiency. Therefore, complexes 5 and 6 through judicious molecular design will be promising candidates as highly efficient blue-emitting phosphorescent materials for applications.
机译：密度函数理论和时间依赖性密度泛函理论研究是对几何结构，基本光学性质，磷光量子效率（φ_（PL））和重组能量（λ）计算的新潜在类Tetradate Pt（II ）复合物Pt [ppz-O-popy]（1）（其中PPZ =苯基 - 吡唑; Popy =苯氧基吡啶），Pt [PMI-O-普罗基]（2）（其中PMI =苯基 - 甲基咪唑），Pt [ PMI-O-CBPY]（3）（其中CBPY =咔唑基 - 吡啶）和PT [PPZ-O-CBPY]（4），其显示高效（Φ_（PL）> 80％）和深蓝色发射。研究了非衰变衰变过程，以获得更可靠的无抗衰减率比较。计算结果证实，Tetradate Pt（II）配合物有利于保持分子的刚性。用3和4中的咔唑基团的扩展缀合复合物不仅可以提高结构刚性，而且还增强了电荷转移的能力和平衡。因此，替代吡啶与咪唑和苯并咪唑基于复合物3和4的吡啶代替吡啶的以下两个设计的衍生物Pt [PMI-O-CBMI]（6）也被认为是有前途的材料剥削和理论上的理解。与1-4相比，5和6的电荷转移余量性能和辐射衰减速率常数（k _（r））大大提高，并且较好的结构刚度将削弱非腐烂途径，这可能导致更高的磷光量子效率。因此，通过明智分子设计的复合物5和6将是具有高效的蓝色发光磷光材料的候选物，用于应用。

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