bis[η1,η2-[2-(2,3,4-trimethyl-5-methylene-cyclopenta-1,3-dienyl)pyridine]]iridium(I) chloride | 864531-33-9

• 英文名称: bis[η1,η2-[2-(2,3,4-trimethyl-5-methylene-cyclopenta-1,3-dienyl)pyridine]]iridium(I) chloride
• CAS: 864531-33-9
• 化学式: C₂₈H₃₀ClIrN₂
• 分子量: 622.233
• InChiKey: ZOQPIQCWIKLOHD-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：

  bis[η1,η2-[2-(2,3,4-trimethyl-5-methylene-cyclopenta-1,3-dienyl)pyridine]]iridium(I) chloride 、 2-[(diphenylphosphanyl)methyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol 在 CsOH 作用下， 以 四氢呋喃 为溶剂， 以59%的产率得到η1,η2-[2-(2,3,4-trimethyl-5-methylene-cyclopenta-1,3-dienyl)pyridine](diphosphine)[2-[(diphenylphosphino-κP)methyl]-1,1,1,3,3,3-hexafluoro-2-propanolato-κO]-iridium(I) chloride
  参考文献：
  名称：

  Novel η¹-N,η²-C,C-Binding Mode between Pyridinyl-Functionalized Cyclopentadienyl Ligands and Iridium

  摘要：

  The reaction between 2- (2,3,4,5-tetramethyl-cyclopenta-1,3-dienyl)-pyridine 1 and 103 was performed in an attempt to synthesize a cyclometalated system with decreased A conjugation in the ligand. An unexpected reduction and. rearrangement of bis-pyridinyl-cyclopentadienyl cyclometalated Ir(III) intermediate 2 took place yielding bis-pyridinyl-fulvene lr(l) complex 4, which exhibits a novel bis-eta(1)-N,eta(2)-C C-binding mode between the pyridinyl-functionalized fulvene ligand and iridium. The iridium atom in 4 is not sandwiched between two cyclopentadienyl moieties; rather, the two cyclopentadienyl groups adopt a pi-pi stacking arrangement with a centroid-centroid distance of 3.494 A. The Cl/P<^>O ligand-exchange reaction between 4 and 2-[(diphenylphosphanyl)-methyll-1,1,1,3,3,3-hexafluoro-propan2-ol 5 led to loss of one pyridinyl-functionalized fulvene ligand and produced complex 6, in which the remaining pyridinyl-functionalized fulvene ligand exhibits the mono-eta(1)-N, eta(2)-C, C-binding mode.

  DOI：

  10.1021/ic0505854
• 作为产物：
  描述：

  氯化铱(III) 水合物 、 2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)pyridine 在 trimethyl phosphate 作用下， 以54%的产率得到bis[η1,η2-[2-(2,3,4-trimethyl-5-methylene-cyclopenta-1,3-dienyl)pyridine]]iridium(I) chloride
  参考文献：
  名称：

  Novel η¹-N,η²-C,C-Binding Mode between Pyridinyl-Functionalized Cyclopentadienyl Ligands and Iridium

  摘要：

  The reaction between 2- (2,3,4,5-tetramethyl-cyclopenta-1,3-dienyl)-pyridine 1 and 103 was performed in an attempt to synthesize a cyclometalated system with decreased A conjugation in the ligand. An unexpected reduction and. rearrangement of bis-pyridinyl-cyclopentadienyl cyclometalated Ir(III) intermediate 2 took place yielding bis-pyridinyl-fulvene lr(l) complex 4, which exhibits a novel bis-eta(1)-N,eta(2)-C C-binding mode between the pyridinyl-functionalized fulvene ligand and iridium. The iridium atom in 4 is not sandwiched between two cyclopentadienyl moieties; rather, the two cyclopentadienyl groups adopt a pi-pi stacking arrangement with a centroid-centroid distance of 3.494 A. The Cl/P<^>O ligand-exchange reaction between 4 and 2-[(diphenylphosphanyl)-methyll-1,1,1,3,3,3-hexafluoro-propan2-ol 5 led to loss of one pyridinyl-functionalized fulvene ligand and produced complex 6, in which the remaining pyridinyl-functionalized fulvene ligand exhibits the mono-eta(1)-N, eta(2)-C, C-binding mode.

  DOI：

  10.1021/ic0505854