bis(μ-chloro)bis(η4-1,5-cyclooctadiene)bis(μ-κ2-N1,N2-κ2-N3,O2-tris(4,4-dimethyl-2-oxazolinyl)phenylborate)diiridium(I)dilithium | 1191922-70-9

• 英文名称: bis(μ-chloro)bis(η4-1,5-cyclooctadiene)bis(μ-κ2-N1,N2-κ2-N3,O2-tris(4,4-dimethyl-2-oxazolinyl)phenylborate)diiridium(I)dilithium
• CAS: 1191922-70-9
• 化学式: C₅₈H₈₂B₂Cl₂Ir₂Li₂N₆O₆
• 分子量: 1450.18
• InChiKey: QTWUYOLJUZUJOA-FVTAVEJFSA-L

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：

  一氧化碳 、 bis(μ-chloro)bis(η4-1,5-cyclooctadiene)bis(μ-κ2-N1,N2-κ2-N3,O2-tris(4,4-dimethyl-2-oxazolinyl)phenylborate)diiridium(I)dilithium 以 苯 为溶剂， 以77%的产率得到dicarbonyl(tris(4,4-dimethyl-2-oxazolinyl)phenylborate)iridium(I)
  参考文献：
  名称：

  Structure, bonding, and ligand-based reactions of zwitterionic boratoiridium(I) complexes with oxazolinyl scorpionate ligands

  摘要：

  New tris(4,4-dimethyl-2-oxazolinyl) phenylboratoiridium(I) scorpionate-type compounds [Ir(To(M))L-2] (L-2 = eta(4)-C8H12 and (CO)(2)) and electrophiles form adducts that contain a bidentate IrTo(M)-coordination and an N-electrophile interaction of the third oxazoline instead of the oxidative addition product. The adduct with lithium chloride gives a unique heterobimetallic Li-O-oxazoline-N-Ir bridging structure that has been identified through X-ray crystallography. Density functional theory calculations provide thermodynamic data, orbital symmetries, and orbital energies that explain the formation of the observed iridium( I) products. (C) 2009 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2009.06.017
• 作为产物：
  描述：

  bis(1,5-cyclooctadiene)diiridium(I) dichloride 、 lithium tris(4,4-dimethyl-2-oxazolinyl)phenylborate 以 苯 为溶剂， 以64%的产率得到bis(μ-chloro)bis(η4-1,5-cyclooctadiene)bis(μ-κ2-N1,N2-κ2-N3,O2-tris(4,4-dimethyl-2-oxazolinyl)phenylborate)diiridium(I)dilithium
  参考文献：
  名称：

  Structure, bonding, and ligand-based reactions of zwitterionic boratoiridium(I) complexes with oxazolinyl scorpionate ligands

  摘要：

  New tris(4,4-dimethyl-2-oxazolinyl) phenylboratoiridium(I) scorpionate-type compounds [Ir(To(M))L-2] (L-2 = eta(4)-C8H12 and (CO)(2)) and electrophiles form adducts that contain a bidentate IrTo(M)-coordination and an N-electrophile interaction of the third oxazoline instead of the oxidative addition product. The adduct with lithium chloride gives a unique heterobimetallic Li-O-oxazoline-N-Ir bridging structure that has been identified through X-ray crystallography. Density functional theory calculations provide thermodynamic data, orbital symmetries, and orbital energies that explain the formation of the observed iridium( I) products. (C) 2009 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2009.06.017