[Ir(C5Me5)(bis(diphenylphosphino)methane)H][B(C6F5)4] | 738593-45-8

• 英文名称: [Ir(C5Me5)(bis(diphenylphosphino)methane)H][B(C6F5)4]
• 英文别名: [Ir(C5Me5)(dppm)H][B(C6F5)4]
• CAS: 738593-45-8
• 化学式: C₂₄BF₂₀*C₃₅H₃₈IrP₂
• 分子量: 1391.9
• InChiKey: JZULMXRXEUEJOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：

  (η(5)-pentamethylcyclopentadienyl)IrCl2(η(1)-bis(diphenylphosphino)methane) 、 氢气 、 三苯碳四(五氟苯基)硼酸盐 在 Et₃SiH 、 H₂O 作用下， 以 二氯甲烷-D2 为溶剂， 生成 [Ir(C5Me5)(bis(diphenylphosphino)methane)H][B(C6F5)4]
  参考文献：
  名称：

  Synthesis and Properties of Compressed Dihydride Complexes of Iridium:  Theoretical and Spectroscopic Investigations

  摘要：

  Reaction of [Cp*Ir(P-P)Cl][B(C6F5)(4)] (P-P = bisdimethydiphosphinomethane (dmpm), bisdiphenyldiphosphinomethane (dppm)) with [Et3Si][B(C6F5)(4)] in methylene chloride under 1 atm of hydrogen gas affords the dicationic compressed dihydride complexes [Cp*Ir(P-P)H-2][B(C6F5)(4)](2). These dicationic complexes are highly acidic and are very readily deprotonated to the corresponding monohydride cations. When the preparative reaction is carried out under HD gas, the hydride resonance exhibits J(HD) = 7-9 Hz, depending upon the temperature of observation, with higher values of J(HD) observed at higher temperatures. A thermally labile rhodium analogue, [Cp*Rh(dmpm)(H-2)][B(C6F5)(4)](2), was prepared similarly. A sample prepared with HD gas gave J(HD) = 31 Hz and J(HRh) = 31 Hz, allowing the Rh complex to be identified as a dihydrogen complex. Quantum dynamics calculations on a density functional theory (DFT) potential energy surface have been used to explore the structure of the Ir complexes, with particular emphasis on the nature of the potential energy surface governing the interaction between the two hydride ligands and the Ir center.

  DOI：

  10.1021/ja048775l