[(η⁵-C₅Me₅)Ir(κ²-N,O-2,6-pyridinedicarboxylic acid(-1H))Cl] | 1415208-43-3

• 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: [(η⁵-C₅Me₅)Ir(κ²-N,O-2,6-pyridinedicarboxylic acid(-1H))Cl]
• 英文别名: 6-carboxypyridine-2-carboxylate;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;chloride
• CAS: 1415208-43-3
• 化学式: C₁₇H₁₉ClIrNO₄
• 分子量: 529.015
• InChiKey: FPSIJQYQSDJLNT-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.91
• 重原子数：
  24
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  90.3
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] 、 吡啶-2,6-二甲酸 在 sodium ethanolate 作用下， 以 甲醇 为溶剂， 以70%的产率得到[(η⁵-C₅Me₅)Ir(κ²-N,O-2,6-pyridinedicarboxylic acid(-1H))Cl]
  参考文献：
  名称：

  Organometallic Iridium Catalysts Based on Pyridinecarboxylate Ligands for the Oxidative Splitting of Water

  摘要：

  Organometallic compounds [Cp*Ir(kappa(2)-N,O)X] (kappa(2)-N,O = 2-pyridinecarboxylic acid, ion(-1) (1), 2,4-pyridinedicarboxylic acid, ion(-1) (2), 2,6-pyridinedicarboxylic acid, ion(-1) (3); X- = Cl- (a), NO3- (b)) and [Ir(kappa(3)-N,O,O)(1-kappa-4,5,-eta(2)-C8H13)(MeOH)] kappa(3)-N,O,O = 2,6-pyridinedicarboxylic acid, ion(-2) (4)) are effective catalysts for the oxidative splitting of water to O-2 driven by Ce4+. They show similar TOFLT values (long-term TOF, 2.6-7.4 min(-1)) while TOFIN values (initial TOF) strongly depend on the catalyst (1 >> 2 > 3 > 4), reaching a maximum value of 287 min(-1) (4.8 s(-1)) for la, which is the highest TOF value ever reported for an iridium catalyst. Voltammetric measurements indicate that the oxidative processes of compounds 1-4 are located at values substantially less positive than that of [Cp*Ir(bzpy)NO3] (bzpy = 2-benzoylpyridine; Delta E approximate to 0.2-0.3 V), taken as reference catalyst for water oxidation. In particular, compound 3, having a pendant -COOH moiety in close proximity to an iridium coordination site, as shown by the structure determined by single-crystal X-ray diffraction, exhibits several low-potential oxidation processes.

  DOI：

  10.1021/om301024s