chloroiridium(2+);1,3-dimethylpteridine-2,4-dione;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;hexafluorophosphate | 186843-08-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: chloroiridium(2+);1,3-dimethylpteridine-2,4-dione;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;hexafluorophosphate
• CAS: 186843-08-3
• 化学式: C₁₈H₂₃ClIrN₄O₂*F₆P
• 分子量: 700.043
• InChiKey: KQIVLBHEGNESTC-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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

• 作为产物：
  描述：

  bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] 、 六氟磷酸银 、 1,3-二甲基-2,4(1H,3H)-蝶啶二酮 以 甲醇 为溶剂， 以69%的产率得到chloroiridium(2+);1,3-dimethylpteridine-2,4-dione;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;hexafluorophosphate
  参考文献：
  名称：

  Structure, EPR and UV–VIS and IR spectroelectrochemistry of reversibly reducible compounds [(C₅Me₅)IrCl(L)](PF₆), L = 1,3-dimethyllumazine or 1,3-dimethylalloxazine

  摘要：

  In an attempt to model possible metal-pterin or metaI-flavin ligand interactions the title compounds have been prepared and their structure, spectroscopy and spectroelectrochemistry (EPR, IR, UV-VIS) compared with results for the corresponding rhodium analogues. The X-ray crystal structure of [(C(5)Me(5))IrCl(DML)](PF6), DML = 1,3-dimethyllumazine, shows O-4/N-5 chelate coordination of iridium with a shorter bond to the nitrogen centre [2.103(4) vs. 2.186(3) Angstrom], a slightly more unsymmetrical situation than that found in the rhodium analogue. Electrochemical studies (cyclic voltammetry, polarography) showed largely reversible one-electron reduction processes to radical species [(C(5)Me(5))IrCl(L)](.) which allowed us to investigate the EPR, IR and UV-VIS response to the reduction. Although the EPR spectra of the iridium compounds remained unresolved, the low g factors (g < 2) and particular line shapes revealed small but significant contributions from the heavy-metal centre. Long-wavelength absorptions at ca. 600 nm and low-energy shifts of the carbonyl stretching bands confirm the formulation [(C(5)Me(5))(IrCl)-Cl-III(L(-1))](.) for the electronic situation.

  DOI：

  10.1039/ft9969204233