[(η(5)-C5Me5)(PMe3)Ir(CH2C(O)CH3)(S-p-tolyl)] | 173202-98-7

• 英文名称: [(η(5)-C5Me5)(PMe3)Ir(CH2C(O)CH3)(S-p-tolyl)]
• CAS: 173202-98-7
• 化学式: C₂₃H₃₆IrOPS
• 分子量: 583.798
• InChiKey: QVYQBZRGJWPPKG-UHFFFAOYSA-M

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：

  [(η(5)-C5Me5)(PMe3)Ir(CH2C(O)CH3)(S-p-tolyl)] 、 potassium p-tolylthiolate 以 not given 为溶剂， 生成 [(η(5)-C5Me5)(PMe3)Ir(S-p-tolyl)2]
  参考文献：
  名称：

  CH bond activation in functionalized organic compounds with Cp∗ (PMe3)IrMe(OTf): generation, structural characterization and metal-based rearrangement of the acetone activation product Cp∗ (PMe3)Ir(η3-CH2C(OH)CH2)+OTf−

  摘要：

  The iridium complex Cp*(PMe(3))Ir(Me)OTf (1) (Cp* = eta(5)-C-5(CH3)(5), OTf = OSO2CF3) reacts cleanly with acetone at room temperature. This reaction results in overall double C-H activation, generating the cationic eta(3)-hydroxyallyl complex Cp*(PMe(3))Ir(eta(3)-CH2C(OH)CH2)(+)OTf(-) (2), Complex 2 was characterized by X-ray diffraction and found to contain a hydrogen-bonded triflate anion. The ultimate product formed on reaction with acetone is strongly dependent upon the nature of the counterion present. Replacement of the triflate ion in 2 with other anions leads to the metallacyclobutanone Cp*(PMe(3))Ir(eta(2)-CH2COCH2), the eta(1)-enolate Cp*(PMe(3))Ir(CH2COCH3)S(p-tolyl) and the free cation salt Cp*(PMe(3))Ir(eta(3)-CH2C(OH)CH2)(+) B(3,5-C6H3(CF3)(2))(4)(-).

  DOI：

  10.1016/0022-328x(95)05614-u
• 作为产物：
  描述：

  [(η(5)-C5Me5)(PMe3)Ir(η(3)-CH2C(OH)CH2)](+)OTf(1-) 、 potassium p-tolylthiolate 以 二氯甲烷 为溶剂， 生成 [(η(5)-C5Me5)(PMe3)Ir(CH2C(O)CH3)(S-p-tolyl)]
  参考文献：
  名称：

  CH bond activation in functionalized organic compounds with Cp∗ (PMe3)IrMe(OTf): generation, structural characterization and metal-based rearrangement of the acetone activation product Cp∗ (PMe3)Ir(η3-CH2C(OH)CH2)+OTf−

  摘要：

  The iridium complex Cp*(PMe(3))Ir(Me)OTf (1) (Cp* = eta(5)-C-5(CH3)(5), OTf = OSO2CF3) reacts cleanly with acetone at room temperature. This reaction results in overall double C-H activation, generating the cationic eta(3)-hydroxyallyl complex Cp*(PMe(3))Ir(eta(3)-CH2C(OH)CH2)(+)OTf(-) (2), Complex 2 was characterized by X-ray diffraction and found to contain a hydrogen-bonded triflate anion. The ultimate product formed on reaction with acetone is strongly dependent upon the nature of the counterion present. Replacement of the triflate ion in 2 with other anions leads to the metallacyclobutanone Cp*(PMe(3))Ir(eta(2)-CH2COCH2), the eta(1)-enolate Cp*(PMe(3))Ir(CH2COCH3)S(p-tolyl) and the free cation salt Cp*(PMe(3))Ir(eta(3)-CH2C(OH)CH2)(+) B(3,5-C6H3(CF3)(2))(4)(-).

  DOI：

  10.1016/0022-328x(95)05614-u