[(C5Me5)Ir(CO)(H2NC2H4NSO2C6H4-p-Me)]BF4 | 1017262-54-2

• 英文名称: [(C5Me5)Ir(CO)(H2NC2H4NSO2C6H4-p-Me)]BF4
• CAS: 1017262-54-2
• 化学式: BF₄*C₂₀H₂₈IrN₂O₃S
• 分子量: 655.545
• InChiKey: HRAUGRKNPRXTCP-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：

  氟硼酸钠 、 [(C5Me5)IrCl(H2NC2H4NSO2C6H4-p-Me)] 、 一氧化碳 以 氘代乙腈 为溶剂， 生成 [(C5Me5)Ir(CO)(H2NC2H4NSO2C6H4-p-Me)]BF4
  参考文献：
  名称：

  Lewis Base Adducts Derived from Transfer Hydrogenation Catalysts: Scope and Selectivity

  摘要：

  The coordination tendencies of the unsaturated 16e Lewis acid [Cp*Ir(TsDPEN)](+) ([1H](+)), where TsDPEN is H2NCHPhCHPhNTs-, are surveyed, together with parallel studies on analogous complexes such TsDACH (TsDACH = H2NC6H10NTs-) and Tsen (Tsen = H2NC2H4NTs-) derivatives as well as Rh analogues. Crystallographic analyses of the adducts of [Cp*IrL(TsDPEN)](+), where L = NCMe, NH3, PPh3, and CO, and [Cp*Ir(CO)(R,R-TsDACH)](+) are described. In the TsDPEN system, the Lewis base adducts contain an absolute configuration that is opposite that for the TsDPEN ligand and feature equatorial phenyl groups. In the case of [Cp*Ir(CO)(R,R-TsDACH)](+), both R and S metal centers cocrystallize. Isomerization of the R to the S metal center was first order in [Cp*(R-Ir)(CO)(R,R-TsDACH)](+) with minimal solvent effects. The pK(a) of the amine of the Lewis base adducts correlated linearly with the pK(a) of the free ligand in MeCN and the pK(a) of the amine (H2NCHPhCHPhNTs) of the Lewis base adduct in MeCN. Amines with pK(a) < 16 (MeCN scale), in the absence of additional hydrogen bonding to the TsDPEN ligand set, do not to bind to [1H](+), whereas bulky bases with pK(a) > 20 deprotonated the iridium amine.

  DOI：

  10.1021/om700996m