三(1-苯基吡唑)合铱

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 三(1-苯基吡唑)合铱
• 英文名称: tris(1-phenylpyrazolyl-N,C^2’)iridium(III)
• 英文别名: [Ir(ppz)₃]；fac-Ir(1-phenylpyrazole)₃；fac-Ir(ppz)₃；fac-tris(1-phenylpyrazolato)-N,C(2')iridium(III)；fac-Ir(1-phenylpyrazolyl-N,C2')3；fac-[Ir(1-phenylpyrazolyl)3]；fac-Ir(2-phenylpyrazole)3；iridium(3+);1-phenylpyrazole
• 化学式: C₂₇H₂₁IrN₆
• 分子量: 621.724
• InChiKey: QTRRAHGRSMFAKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.01
• 重原子数：
  34
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  三(1-苯基吡唑)合铱 、 异氰酸叔丁酯 反应 1.5h， 生成 [Ir(ppz)₂(t-BuNC)₃]⁺
  参考文献：
  名称：

  In Situ Observation of Degradation by Ligand Substitution in Small-Molecule Phosphorescent Organic Light-Emitting Diodes

  摘要：

  Solutions of facial-tris(1-phenylpyrazole)Ir(III) (fac-Ir(ppz)(3)), when dissolved in either tert-butyl isocyanide or in solid films of 2-naphthylisocyanide, undergo replacement of a ppz ligand by the isocyanide molecules after irradiation with UV light as demonstrated by liquid chromatograph mass spectrometer analysis. Similarly, solutions of Ir(ppz)(3) and bathophenanthroline (BPhen) in CH2Cl2 or acetone-d(6) form a brightly emissive species, [Ir(ppz)(2)(Bphen)](+) when irradiated with UV light as established by optical, mass, and H-1 nuclear magnetic resonance spectroscopy. Electroluminescent data from blocked organic light-emitting diode (OLED) devices demonstrate that both mer- and fac-(Ir(ppz)(3)) dissociate a ligand and coordinate a neighboring BPhen molecule when the device is operated at moderate to high current levels. These experiments offer direct evidence of the dissociation of a metalligand bond and subsequent ligand substitution as a degradation pathway in active OLED devices during operation and provide a route to assay in situ the stability of future dopants.

  DOI：

  10.1021/cm503336d
• 作为产物：
  描述：

  iridium acetate 、 1-苯基吡唑 以 乙二醇 为溶剂， 反应 17.0h， 以66%的产率得到三(1-苯基吡唑)合铱
  参考文献：
  名称：

  JP5692805

  摘要：

  公开号：

文献信息

• A Synthesis and Luminescence Study of Ir(ppz)₃for Organic Light-Emitting Devices
  作者：Eun Jeong Nam、Jun Ho Kim、Bong-Ok Kim、Sung Min Kim、No Gill Park、Young Sik Kim、Young Kwan Kim、Yunkyoung Ha

  DOI：10.1246/bcsj.77.751

  日期：2004.4

  Tris(1-phenyl-κC1-pyrazolato-κN2)iridium (Ir(ppz)3) was prepared and its luminescence properties were investigated for the application to organic light-emitting devices (OLEDs). The photoluminescence (PL) spectra of Ir(ppz)3 in dichloromethane showed a peak at 437 nm at room temperature. The luminescent lifetime of an Ir(ppz)3 film doped in CBP was found to be 218 ns, which indicated that its emission is phosphorescent. OLEDs were fabricated with doped films of Ir(ppz)3 in several hosts, and the electroluminescence (EL) peak was observed at 450 nm. The luminance of OLEDs was pure blue, with the CIE coordinates of x = 0.158, y = 0.139 at 100 cd/m2, but luminous efficiencies were low since the LUMO of Ir(ppz)3 is higher than those of the hosts used.

  三（1-苯基-κC1-吡唑基-κN2）铱（Ir(ppz)3）被制备，并研究了其发光性质，以应用于有机发光器件（OLEDs）。在常温下，Ir(ppz)3在二氯甲烷中的光致发光（PL）光谱显示在437 nm处有一个峰值。掺杂于CBP中的Ir(ppz)3薄膜的发光寿命被发现为218 ns，这表明其发射为磷光性质。使用几种宿主材料制备了掺杂Ir(ppz)3的OLED薄膜，电致发光（EL）峰值在450 nm处被观察到。OLED的亮度为纯蓝色，CIE坐标为x = 0.158，y = 0.139（在100 cd/m²时），但由于Ir(ppz)3的最低未占据分子轨道（LUMO）高于所用宿主的LUMO，因此发光效率较低。
• METHOD FOR PRODUCING CYCLOMETALATED IRIDIUM COMPLEX
  申请人：TANAKA KIKINZOKU KOGYO K.K.

  公开号：US20180362565A1

  公开（公告）日：2018-12-20

  The present invention provides a method for producing a cyclometalated iridium complex by use of a non-chlorine iridium raw material. The method for producing a cyclometalated iridium complex includes producing a cyclometalated iridium complex by reacting a raw material including an iridium compound with an aromatic heterocyclic bidentate ligand capable of forming an iridium-carbon bond, the raw material being non-halogenated iridium having a conjugated base of a strong acid as a ligand. Here, the non-halogenated iridium is preferably one containing a conjugated base of a strong acid having a pKa of 3 or less as a ligand.

  本发明提供了一种利用非氯化铱原料生产环金属化铱配合物的方法。生产环金属化铱配合物的方法包括通过将包含铱化合物的原料与能够形成铱-碳键的芳香杂环双齿配体反应来生产环金属化铱配合物，所述原料是非卤化铱，其具有强酸的共轭碱作为配体。在这里，非卤化铱最好是含有pKa值为3或更低的强酸的共轭碱作为配体的铱。
• ORGANIC ELECTROLUMINESCENT MATERIALS AND DEVICES
  申请人：Universal Display Corporation

  公开号：US20160233424A1

  公开（公告）日：2016-08-11

  A compound including a ligand L 1 of Formula I, is described. In Formula I: rings A and B each independently represent a 5-membered or 6-membered carbocyclic or heterocyclic ring; X, Y, Z, and W are either carbon or nitrogen; R 1 to R 6 are selected from a variety of substituents, where adjacent substituents can be joined to form a fused ring; ligand L 1 is coordinated to a metal M by X-M and Y-M bonds; and ligand L 1 is optionally linked with other ligands to produce a tridentate, tetradentate, pentadentate or hexadentate ligand. Formulations and devices, such as an OLEDs, that include the compound that include a ligand L 1 of Formula I are also described.

  描述了一种包括化合物的配体L1的化合物。在公式I中：环A和环B分别独立表示5元或6元碳环或杂环；X、Y、Z和W为碳或氮；R1至R6从各种取代基中选择，其中相邻的取代基可以连接形成融合环；配体L1通过X-M和Y-M键与金属M配位；配体L1还可选择与其他配体连接以产生三齿、四齿、五齿或六齿配体。还描述了包含配体L1的公式I的化合物的配方和器件，例如OLEDs。
• Synthesis and Characterization of Facial and Meridional Tris-cyclometalated Iridium(III) Complexes
  作者：Arnold B. Tamayo、Bert D. Alleyne、Peter I. Djurovich、Sergey Lamansky、Irina Tsyba、Nam N. Ho、Robert Bau、Mark E. Thompson

  DOI：10.1021/ja034537z

  日期：2003.6.1

  tris-cyclometalates exhibit intense emission both at room temperature and at 77 K, whereas the phenylpyrazolyl-based derivatives emit strongly only at 77 K. The emission energies and lifetimes of the phenylpyridyl-based complexes (450-550 nm, 2-6 micros) and phenylpyrazolyl-based compounds (390-440 nm, 14-33 micros) are characteristic for a mixed ligand-centered/MLCT excited state. The meridional isomers

  报道了一系列面 (fac) 和经向 (mer) 三环金属化 Ir(III) 配合物的合成、结构、电化学和光物理学。该配合物具有通式 Ir(C'N)(3) [其中 C'N 是单阴离子环金属化配体；2-苯基吡啶基(ppy)、2-(对甲苯基)吡啶基(tpy)、2-(4,6-二氟苯基)吡啶基(46dfppy)、1-苯基吡唑基(ppz)、1-(4,6-二氟苯基)吡唑基(46dfppz)，或 1-(4-三氟甲基苯基)吡唑基 (tfmppz)]。二氯桥连二聚体 [(C'N(2)Ir(mu-Cl)(2)Ir(C'N)(2)] 与 2 当量的 HC(wedge )N 在 140-150 摄氏度形成的反应相应的经向异构体，而较高的反应温度主要得到面异构体。面和经向异构体都可以以良好的收率（> 70％）获得。Ir(tpy)(3) 的经向异构体以及 Ir(ppz)(3) 和 Ir(tfmppz)(3) 的面和经向异构体已使用
• High efficiency single dopant white electrophosphorescent light emitting diodesElectronic supplementary information (ESI) available: emission spectra as a function of doping concentration for 3 in CBP, as well as the absorption and emission spectra of Irppz, CBP and mCP. See http://www.rsc.org/suppdata/nj/b2/b204301g/
  作者：Vadim Adamovich、Jason Brooks、Arnold Tamayo、Alex M. Alexander、Peter I. Djurovich、Brian W. D'Andrade、Chihaya Adachi、Stephen R. Forrest、Mark E. Thompson

  DOI：10.1039/b204301g

  日期：2002.8.22

  for an EBL in these devices was fac-tris(1-phenylpyrazolato-N,C2′)iridium(III). The EBL material effectively prevents electrons and excitons from passing through the emissive layer into the hole transporting NPD layer. CBP based devices gave a peak external quantum efficiency of 3.3±0.3% (7.3±0.7 lm W−1) at 1 cd m−2, and 2.3±0.2% (5.2±0.3 lm W−1) at 500 cd m−2. mCP based devices gave a peak external

  单一发光掺杂剂已实现了有效的白色电致磷光。这些白色有机发光二极管（WOLED）中的掺杂剂同时从单体态和聚集态发射，从而产生了宽光谱和高质量的白色发射。掺杂剂分子基于一系列铂（我本人）[2-（4,6-二氟苯基）吡啶Ñ，c ^ 2' ]β二酮。所有掺杂剂络合物的本文描述具有与结构化的蓝色发射单体稀溶液相同光物理（λ最大= 468，500，540纳米）。一个广泛的橙色发射骨料（λ最大≈当掺杂到OLED主体材料中时，也观察到580 nm）。随着掺杂水平的增加，橙色带的强度相对于蓝色单体发射增加。单体与聚集体发射的比例可以通过掺杂浓度，掺杂剂上的空间体积度和主体材料的选择来控制。单体和准分子带近似相等的掺杂浓度给出了最接近标准白色照明光源的发射光谱。WOLED已用掺杂的CBP和控制点发光层（CBP = Ñ，Ñ '-dicarbazolyl -4,4'-联苯，控制点＝N，N′-二咔唑基-3，5-苯）。