Ir(η(2)-CH2=CHC(O)CH3)(acac)(tricyclohexylphosphine) | 213477-00-0

• 英文名称: Ir(η(2)-CH2=CHC(O)CH3)(acac)(tricyclohexylphosphine)
• CAS: 213477-00-0
• 化学式: C₂₇H₄₆IrO₃P
• 分子量: 641.854
• InChiKey: REDWKDGUZONQOR-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

• 作为反应物：
  描述：

  Ir(η(2)-CH2=CHC(O)CH3)(acac)(tricyclohexylphosphine) 以 苯 为溶剂， 生成 IrH((Z)-CH=CHC(O)CH3)(acac)(tricyclohexylphosphine)
  参考文献：
  名称：

  CH activation of methyl vinyl ketone in Ir(acac){η2-CH2CHC(O)CH3}(PCy3)

  摘要：

  The cyclooctene complex Ir(acac)(cyclooctene)(PCy3) (1) reacts with methyl vinyl ketone to give Ir(acac){eta(2)-CH2=CHC(O)CH3}(PCy3) (2) and cyclooctene. In benzene at 70 degrees C, complex 2 affords by means of an intramolecular C-H activation process the thermodynamically favored alkenyl derivative Ir(acac)H{(Z)-CH=CHC(O)CH3}(Pcy(3)) (3), which was isolated as a mixture of the isomers 3a (PCy3 trans to carbonyl group of alkenyl ligand) and 3b (PCy3 trans to acac). Isomers 3a and 3b do not react with tricyclohexylphosphine. However, the complex Ir(acac)H{(E)-CH=CHC(O)CH3}(PCy3)(2) (4) can be obtained by treatment of 2 with the phosphine in benzene at 70 degrees C. Complex 2 also reacts with HBF4 at -78 degrees C, to give the five-coordinate hydride derivative [Ir(acac)H{eta(2)-CH2=CHC(O)CH3} (PCy3)]BF4 (5). In solution, complex 5 is only stable at temperatures lower than - 40 degrees C. At room temperature and in the presence of acetonitrile, it evolves into the alkyl compound [Ir(acac){CH2CH2C(O)CH3}(NCCH3)(PCy3)]BF4 (6), as a result from the selective anti-Markovnikov insertion of the carbon-carbon bond of the activated olefin into the Ir-H bond of the 5. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00690-1
• 作为产物：
  描述：

  IrH((Z)-CH=CHC(O)CH3)(acac)(tricyclohexylphosphine) 以 not given 为溶剂， 以0%的产率得到Ir(η(2)-CH2=CHC(O)CH3)(acac)(tricyclohexylphosphine)
  参考文献：
  名称：

  CH activation of methyl vinyl ketone in Ir(acac){η2-CH2CHC(O)CH3}(PCy3)

  摘要：

  The cyclooctene complex Ir(acac)(cyclooctene)(PCy3) (1) reacts with methyl vinyl ketone to give Ir(acac){eta(2)-CH2=CHC(O)CH3}(PCy3) (2) and cyclooctene. In benzene at 70 degrees C, complex 2 affords by means of an intramolecular C-H activation process the thermodynamically favored alkenyl derivative Ir(acac)H{(Z)-CH=CHC(O)CH3}(Pcy(3)) (3), which was isolated as a mixture of the isomers 3a (PCy3 trans to carbonyl group of alkenyl ligand) and 3b (PCy3 trans to acac). Isomers 3a and 3b do not react with tricyclohexylphosphine. However, the complex Ir(acac)H{(E)-CH=CHC(O)CH3}(PCy3)(2) (4) can be obtained by treatment of 2 with the phosphine in benzene at 70 degrees C. Complex 2 also reacts with HBF4 at -78 degrees C, to give the five-coordinate hydride derivative [Ir(acac)H{eta(2)-CH2=CHC(O)CH3} (PCy3)]BF4 (5). In solution, complex 5 is only stable at temperatures lower than - 40 degrees C. At room temperature and in the presence of acetonitrile, it evolves into the alkyl compound [Ir(acac){CH2CH2C(O)CH3}(NCCH3)(PCy3)]BF4 (6), as a result from the selective anti-Markovnikov insertion of the carbon-carbon bond of the activated olefin into the Ir-H bond of the 5. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00690-1