| 189076-24-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 189076-24-2
• 化学式: C₃₆H₅₃IrP₂
• 分子量: 739.984
• InChiKey: CGKNARYFBKOLPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  以 further solvent(s) 为溶剂， 以82%的产率得到IrH(η(2)-C6H4PtBu2)(CCPh)(PtBu2Ph)
  参考文献：
  名称：

  A Case of C−H Activation (Ortho Metalation) Which Is Reversible at 25 °C

  摘要：

  The reaction of LiC2Ph with Ir(H)(2)ClL2 (L = p(t)Bu(2)Ph) gives Ir(H)2(C2Ph)L-2, which readily loses H-2 to form the ortho-metalated species IrH(eta 2-(C6H4PBu2)-Bu-t)(C2Ph)L. This molecule is unique in showing (sp(2))C/H reductive elimination/oxidative addition, which is thermally reversible at 25 degrees C. Line shape analysis of the P-31{H-1} NMR spectra yield Delta H double dagger = 12.3 (+/-0.4) kcal mol(-1) and Delta S double dagger = -2.0 (+/-1.1) cal deg(-1) mol(-1) for this process. This implicates the 14-electron species Ir(C2Ph)L-2 as highly reactive, yet more easily accessible, than IrCIL2 (which ortho metallates essentially irreversibly). The strained four-membered ring in IrH(eta(2)-C6H4P-Bu-t(2))(C2Ph)L reacts readily with PhC2H to give IrH(C2Ph)(2)L-2, another unsaturated molecule essentially devoid of pi-stabilization. The structure of this molecule, a square pyramid with apical hydride (proton NMR chemical shift -44 ppm), minimizes the Lewis acidity of such a species. Crystal data (-181 degrees C): a = 9.616(1) Angstrom, b = 23.032(2) Angstrom, c = 8.886(1) Angstrom, alpha = 95.18(1)degrees, beta = 99.03(1), gamma = 98.16(1), with Z = 2 in space group P (1) over bar.

  DOI：

  10.1021/om9607107
• 作为产物：
  描述：

  Ir(H)2Cl(P(t)Bu2Ph)2 、 lithium phenylacetylide 以 甲苯 为溶剂， 以79%的产率得到
  参考文献：
  名称：

  A Case of C−H Activation (Ortho Metalation) Which Is Reversible at 25 °C

  摘要：

  The reaction of LiC2Ph with Ir(H)(2)ClL2 (L = p(t)Bu(2)Ph) gives Ir(H)2(C2Ph)L-2, which readily loses H-2 to form the ortho-metalated species IrH(eta 2-(C6H4PBu2)-Bu-t)(C2Ph)L. This molecule is unique in showing (sp(2))C/H reductive elimination/oxidative addition, which is thermally reversible at 25 degrees C. Line shape analysis of the P-31{H-1} NMR spectra yield Delta H double dagger = 12.3 (+/-0.4) kcal mol(-1) and Delta S double dagger = -2.0 (+/-1.1) cal deg(-1) mol(-1) for this process. This implicates the 14-electron species Ir(C2Ph)L-2 as highly reactive, yet more easily accessible, than IrCIL2 (which ortho metallates essentially irreversibly). The strained four-membered ring in IrH(eta(2)-C6H4P-Bu-t(2))(C2Ph)L reacts readily with PhC2H to give IrH(C2Ph)(2)L-2, another unsaturated molecule essentially devoid of pi-stabilization. The structure of this molecule, a square pyramid with apical hydride (proton NMR chemical shift -44 ppm), minimizes the Lewis acidity of such a species. Crystal data (-181 degrees C): a = 9.616(1) Angstrom, b = 23.032(2) Angstrom, c = 8.886(1) Angstrom, alpha = 95.18(1)degrees, beta = 99.03(1), gamma = 98.16(1), with Z = 2 in space group P (1) over bar.

  DOI：

  10.1021/om9607107