[Ir2(μ-2-pyridonate)2(CO)4] | 391207-87-7

• 英文名称: [Ir2(μ-2-pyridonate)2(CO)4]
• 英文别名: [Ir2(μ-OPy)2(CO)4]；[(iridium(μ-pyridonate)(CO)2)2]；[Ir2(μ-2-pyridonato)2(CO)4]
• CAS: 391207-87-7；391207-84-4
• 化学式: C₁₄H₈Ir₂N₂O₆
• 分子量: 684.667
• InChiKey: NEBQBHMEHGJYPJ-UHFFFAOYSA-L

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

• 作为反应物：
  描述：

  [Ir2(μ-2-pyridonate)2(CO)4] 、 碘 以 甲苯 为溶剂， 以75%的产率得到HH,HT,HH-[Ir6(μ-2-pyridonate)6I2(CO)12]
  参考文献：
  名称：

  Tejel, Cristina; Ciriano, Miguel A.; Villarroya, B. Eva, Angewandte Chemie - International Edition, 2003, vol. 42, p. 530 - 532

  摘要：

  DOI：
• 作为产物：
  描述：

  {Ir(η4-1,5-cyclooctadiene)(μ-2-hydroxypiridinate)}2 以 氘代苯 、 甲苯 为溶剂， 生成 [Ir2(μ-2-pyridonate)2(CO)4]
  参考文献：
  名称：

  Discrete Iridium Pyridonate Chains with Variable Metal Valence:  Nature and Energetics of the Ir−Ir Bonding from DFT Calculations

  摘要：

  The structure of the Ir-1 complex [lr(2)(mu-OPY)(2)(CO)(4)] (Opy = 2-pyridonate) has been fully characterized in its head-to-head (A) configuration as a "dimer of dimers" AA in which two binuclear complexes are connected by means of a weak, but unsupported, iridium-iridium interaction (Ir(2)Ir-...(2A) 2.9808(6) angstrom). The head-to-tail isomer, referred to as B, was found in equilibrium with A in solution. It has been shown that this complex can be oxidized by diiodine to give iridium chains with highly selective configurations and general formula I-[Ir-2(mu-OPY)(2)(CO)(4)](n)-l (n = 1-3). The synthesis of IAI (1), of the isomers IAAI (2AA) and IABI (2AB), and of IABAI (3) is reported. DFT calculations have been carried out on A and B and on the known isomers of 1-3, as well as on two isomers of the hypothetic chain of eight Ir-1.25 atoms corresponding to n = 4. The stability of the metal chain is assigned to a 2-electron/2n-center sigma bond delocalized along the metal backbone and supplemented with a weak attractive interaction of the metallophilic type. Calculations confirm that further oxidation of the Ir chains corresponding to n > 1 by iodine, yielding the cleavage of one or two unsupported bond(s), is a highly exothermic process. The formation of the I-[Ir-2(mu-OPy)(2)(CO)(4)](n)-l Chains is also computed to be exothermic, either highly for n = 1 or still significantly for n = 2 and 3. At variance with these results, the formation of an octanuclear chain is predicted to be no more than marginally exothermic (Delta G = 1.7 kcal(.)mol(-1)), mainly because of interligand strain induced by the steric bulk of the amidate rings.

  DOI：

  10.1021/ic050419w