tetrakis-(5-methyl-2-(4-methoxyphenyl)pyridine(-1H))-μ-(dichloro)-diiridium(III) | 808142-74-7

• 英文名称: tetrakis-(5-methyl-2-(4-methoxyphenyl)pyridine(-1H))-μ-(dichloro)-diiridium(III)
• 英文别名: [Ir(μ-Cl)(2-(4-methoxyphenyl)-5-methylpyridine(-H)-κN,C)2]2
• CAS: 808142-74-7
• 化学式: C₅₂H₄₈Cl₂Ir₂N₄O₄
• 分子量: 1248.32
• InChiKey: APNCFCGDILUQKT-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  tetrakis-(5-methyl-2-(4-methoxyphenyl)pyridine(-1H))-μ-(dichloro)-diiridium(III) 、 顺-1,2-双(二苯基膦)乙烯 以 乙二醇 、 乙腈 为溶剂， 生成 (1,2-bis(diphenylphosphino)ethylene)-bis-(5-methyl-2-(4-methoxyphenyl)pyridine(-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+
• 作为产物：
  描述：

  alpha-溴-4-甲氧基苯乙酮 在 吡啶 作用下， 以 四氢呋喃 、 乙二醇乙醚 、 水 为溶剂， 反应 34.0h， 生成 tetrakis-(5-methyl-2-(4-methoxyphenyl)pyridine(-1H))-μ-(dichloro)-diiridium(III)
  参考文献：
  名称：

  了解环金属化配体区域化学对带电杂配铱 (III) 配合物光物理的作用

  摘要：

  摘要 通过配体修饰调节环金属化铱 (III) 配合物的发射能量的能力是众所周知的。改变官能团的电子分布提供了表现出跨越可见光谱的发射的配合物，但取代的区域化学及其对发射能量之外的光物理性质的影响仍然很少被探索。在本文中，我们研究了2-苯基吡啶环金属化配体的苯环周围的给电子 (-OCH 3 ) 和吸电子 (-CF 3 ) 官能团的取代模式。一族杂配[Ir(C ∧ N) 2 (phen)]PF 6配合物，含有C ∧N 作为环金属化和 1,10-菲咯啉 (phen) 作为辅助配体，使用一系列实验和理论技术合成和表征。光谱显示，当取代发生在 5 苯环位置时，铱 (III) 复合物的光物理受到最显着影响，相对于邻位金属化碳原子。当取代发生在 4 或 6 苯环位置时，也观察到细微的差异，尽管任一位置的取代相对于有机金属键是间位的。

  DOI：

  10.1080/00958972.2022.2099272

文献信息

• High-throughput Synthesis and Screening of Iridium(III) Photocatalysts for the Fast and Chemoselective Dehalogenation of Aryl Bromides
  作者：Velabo Mdluli、Stephen Diluzio、Jacqueline Lewis、Jakub F. Kowalewski、Timothy U. Connell、David Yaron、Tomasz Kowalewski、Stefan Bernhard

  DOI：10.1021/acscatal.0c02247

  日期：2020.7.2

  ([Ir(C^N)2(N^N)]+), corresponding to all combinations of 48 cyclometalating (C^N) and 24 ancillary (N^N) ligands, was developed. This rapid assay utilizes the colorimetric changes of a high contrast indicator dye, coumarin 6, to monitor the photo-induced electron transfer from a sacrificial amine donor to the metal complex excited state. The resulting [Ir(C^N)2(N^N)]0 can then reduce an aryl bromide

  一种高通量光学筛选方法，用于1152种阳离子铱（III）配合物（[Ir（C ^ N）2（N ^ N）] +）的结构多样的文库的光催化活性，对应于48个环金属化（开发了C 1 N和24个辅助（N N）配体。这种快速测定利用高对比度指示剂染料香豆素6的比色变化来监测从牺牲胺供体到金属络合物激发态的光诱导电子转移。结果[Ir（C ^ N）2（N ^ N）] 0然后可以将芳基溴化物还原以形成高反应性的芳基自由基中间体。该反应的速率由两个配位体的分子结构决定。通过这种方法确定的相对反应速率常数与19密切相关使用氟化底物获得的1 H NMR测量值。一个简单的模型将速率常数表示为分配给72个配体中每一个的“强度”参数的乘积，可以很好地说明1152个测得的速率常数。表现最佳的配合物比光氧化还原转化中常用的基准光催化剂具有更高的反应性。还成功地测试了催化剂的化学选择性。发达的筛选方法可以生成使用现代数据科学提取结构-活动关系所需的大数据集。
• Synthesis, Separation, and Circularly Polarized Luminescence Studies of Enantiomers of Iridium(III) Luminophores
  作者：Frederick J. Coughlin、Michael S. Westrol、Karl D. Oyler、Neal Byrne、Christina Kraml、Eli Zysman-Colman、Michael S. Lowry、Stefan Bernhard

  DOI：10.1021/ic701747j

  日期：2008.3.1

  A family of heteroleptic (C boolean AND N)(2)Ir(acac) and homoleptic fac-Ir(C boolean AND N)(3) complexes have been synthesized and their photophysical properties studied (where C boolean AND N = a substituted 2-phenylpyridine and acac = acetylacetonate). The neutral Delta and Lambda complexes were separated with greater than 95% enantiomeric purity by chiral supercritical fluid chromatography, and the solution circular dichroism and circularly polarized luminescence spectra for each of the enantio-enriched iridium complexes were obtained. The experimentally measured emission dissymmetries (g(em)) for this series compared well with predicted values provided by time-dependent density functional theory calculations. The discovered trend further showed a correlation with the dissymmetries of ionic, enantiopure hemicage compounds of Ru(II) and Zn(II), thus demonstrating the applicability of the model for predicting emission dissymmetry values across a wide range of complexes.