(4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(5-methyl-2-(4-fluorophenyl)pyridine(-1H))-iridium(III) chloride | 808143-34-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(5-methyl-2-(4-fluorophenyl)pyridine(-1H))-iridium(III) chloride
• 英文别名: (4,4'-di-tert-butyl-2,2'-dipyridyl)bis(5-methyl-2-(4-fluoro)phenylpyridine-N,C)iridium(III) chloride
• CAS: 808143-34-2
• 化学式: C₄₂H₄₂F₂IrN₄*Cl
• 分子量: 868.492
• InChiKey: FGHWDRHYVVJGJP-UHFFFAOYSA-M

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

• 作为产物：
  描述：

  2-(4-氟苯基)-5-甲基吡啶 以 乙二醇甲醚 、 水 、 乙二醇 、 乙腈 为溶剂， 生成 (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(5-methyl-2-(4-fluorophenyl)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+

文献信息

• Understanding Ir(III) Photocatalyst Structure–Activity Relationships: A Highly Parallelized Study of Light-Driven Metal Reduction Processes
  作者：Stephen DiLuzio、Timothy U. Connell、Velabo Mdluli、Jakub F. Kowalewski、Stefan Bernhard

  DOI：10.1021/jacs.1c12059

  日期：2022.1.26

  High-throughput synthesis and screening methods were used to measure the photochemical activity of 1440 distinct heteroleptic [Ir(C^N)2(N^N)]+ complexes for the photoreduction of Sn(II) and Zn(II) cations to their corresponding neutral metals. Kinetic data collection was carried out using home-built photoreactors and measured initial rates, obtained through an automated fitting algorithm, spanned between

  采用高通量合成和筛选方法测量 1440 种不同异配体 [Ir(C^N) 2 (N^N)] +的光化学活性用于将 Sn(II) 和 Zn(II) 阳离子光还原为其相应的中性金属的配合物。使用自制的光反应器进行动力学数据收集并测量初始速率，通过自动拟合算法获得，跨越 0-120 μM/s 的 Sn(0) 沉积和 0-90 μM/s 的 Zn(0) 沉积. 将光化学反应性与先前测量的光物理性质进行比较，例如这些相同配合物的脱气激发态寿命和发射光谱数据；然而，没有观察到这些特征之间的明确相关性。然后制定了正式的光化学速率定律以帮助阐明观察到的反应性。发现初始速率与具有三种反应基本效率的入射光子通量的乘积直接相关：(1) 光催化剂吸收的光的比例，(2) 被电子供体猝灭的激发态物质的比例，以及 (3) 笼逃逸效率。最活跃的催化剂在所有三个步骤中都表现出高效率，并且假设了最大化这些基本效率的催化剂工程要
• High-Throughput Screening and Automated Data-Driven Analysis of the Triplet Photophysical Properties of Structurally Diverse, Heteroleptic Iridium(III) Complexes
  作者：Stephen DiLuzio、Velabo Mdluli、Timothy U. Connell、Jacqueline Lewis、Victoria VanBenschoten、Stefan Bernhard

  DOI：10.1021/jacs.0c12290

  日期：2021.1.20

  into the excited state properties and allowed the prediction of structure/luminescence relationships in this class of commonly used photocatalysts. Models with high prediction accuracy (R2 = 0.89) for emission color were developed on the basis of experimental data. Furthermore, different degrees of nuclear reorganization in the excited state were shown to significantly impact emission energy and excited

  对通过组合平行合成制备的 1440 种不同的杂配 [Ir(C^N)2(N^N)]+ 配合物测量了稳态发射光谱和激发态寿命；发现 72% 的复合物是发光的，并且库的发射最大值跨越了可见光谱 (652-459 nm)。光谱分布范围从宽的无结构带到表现出振动子结构的窄发射。测量的激发态寿命范围在 ~0.1-14 μs 之间。具有连续高斯函数的自动发射光谱拟合揭示了四种不同的激发态测量类别；除了众所周知的金属配体到配体电荷转移 (3MLLCT) 和配体中心 (3LC) 激发态之外，我们的分类还确定了较少探索的混合 3MLLCT/3LC 态的光物理特性。从对这些 Ir(III) 发色团的大部分子集进行 DFT 计算获得的电子结构特征提供了对激发态特性的清晰洞察，并允许预测此类常用光催化剂的结构/发光关系。在实验数据的基础上开发了具有高预测精度 (R2 = 0.89) 的发光颜色模型。此外，激发态中不