(1,2-bis(diphenylphosphino)ethylene)-bis-(2-phenylpyridine(-1H))-iridium(III) chloride | 808143-02-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (1,2-bis(diphenylphosphino)ethylene)-bis-(2-phenylpyridine(-1H))-iridium(III) chloride
• 英文别名: (cis-1,2-bis(diphenylphosphino)ethylene)bis(2-phenylpyridine-N,C)iridium(III) chloride
• CAS: 808143-02-4
• 化学式: C₄₈H₃₈IrN₂P₂*Cl
• 分子量: 932.464
• InChiKey: ICLAHYLHDBCWLQ-BMKZIQKJSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  六氟磷酸钾 、 (1,2-bis(diphenylphosphino)ethylene)-bis-(2-phenylpyridine(-1H))-iridium(III) chloride 以 甲醇 、 丙酮 为溶剂， 反应 0.25h， 生成 [Ir(2-phenylpyridine)2(1,2-bis(diphenylphosphino)ethylene)](PF6)
  参考文献：
  名称：

  Microwave-assisted facile and expeditive syntheses of phosphorescent cyclometallated iridium(III) complexes

  摘要：

  The syntheses of greenish-blue light emitting [Ir(ppy)(2)(dppel)] (2), [Ir(ppy)(2)(dppp)] (3) and [Ir(ppy)(2) (dppe)] (4) [ppy, 2-phenylpyridine; dppel, 1,2-bis(diphenylphosphino)ethylene; dppp, 1,3-bis(diphenylphosphino)propane; dppe, 1,2-bis(diphenylphosphino)ethane] complexes were carried out using [(ppy)(2)Ir(mu-Cl)(2)Ir(ppy)(2)] (1) as a starting material. These complexes were characterized by elemental analyses and NMR (H-1, C-13 and P-31) spectral studies. A single-crystal X-ray diffraction study confirmed a distorted octahedral geometry for 3. Complexes 2-4 were found to exhibit blue-shifted emission as compared to [Ir(ppy)(2)(acac)] (acacH = acetylacetone) and [Ir(ppy)(2)pic] (pic = 2-picolinic acid) because of the presence of strongly pi-accepting, (Ph2PPPh2)-P-boolean AND units. The solution quantum efficiency for 2-4 was measured and 2 showed the highest quantum efficiency. Ground state geometry optimizations for 2-4 were performed using density functional theory (DFT) with the B3LYP hybrid functional and excitation energies for low lying singlet and triplet excited states were obtained via time-dependent DFT (TDDFT) calculations. Further, complexes 1-4 were synthesized by a Microwave Irradiation technique (MW) in a reasonably shorter time. This facile and expeditive synthetic route has been extended and successfully verified for other heteroleptic complexes of Ir(III) with varying different bidentate [((NN)-N-boolean AND) (5), ((OO)-O-boolean AND) (6), ((NO)-O-boolean AND) (7)] and monodentate [PPh3 (8)] ancillary ligands. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.01.045
• 作为产物：
  描述：

  2-苯基吡啶 以 乙二醇甲醚 、 水 、 乙二醇 、 乙腈 为溶剂， 生成 (1,2-bis(diphenylphosphino)ethylene)-bis-(2-phenylpyridine(-1H))-iridium(III) chloride
  参考文献：
  名称：

  Accelerated Luminophore Discovery through Combinatorial Synthesis

  摘要：

  A method for accelerating the discovery of ionic luminophores using combinatorial techniques is reported. The photophysical properties of the resulting transition-metal-based chromophores were compared against a series of analogous, traditionally prepared species. The strong overlap between these two sets confirms the identity of the parallel synthesis products and supports the truthfulness of the combinatorial results. Further support for the combinatorial method comes from the adherence of these complexes to the energy gap law. The relationship between the structure of a complex and its photophysical properties was also considered, and static DFT calculations were used to assess whether it is feasible to predict the luminescent behavior of novel materials.

  DOI：

  10.1021/ja047156+