[(η4-1,5-dimethylcycloocta-1,5-diene)IrCl]2 | 185394-12-1

• 英文名称: [(η4-1,5-dimethylcycloocta-1,5-diene)IrCl]2
• CAS: 185394-12-1
• 化学式: C₂₀H₃₂Cl₂Ir₂
• 分子量: 727.82
• InChiKey: KPXFJQCWBPOSNE-UWASCYPHSA-L

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：

  [(η4-1,5-dimethylcycloocta-1,5-diene)IrCl]2 、 [nido-7,8-μ-(1',2'-CH2C6H4CH2-)-7,8-C2B9H10]K 以 苯 为溶剂， 以89%的产率得到closo-3-[η3-(endo-1,5-dimethylcycloocten-1-yl)]-1,2-μ-(1',2'-xylylene)-3,1,2-IrC2B9H9
  参考文献：
  名称：

  First agostic closo-metallacarboranes with η3-cyclooctenyl type ligand: synthesis and structural characterization of closo-3-[η3-(endo-1,5-dimethylcycloocten-1-yl)]-1,2-μ-(1′,2′-xylylene)-3,1,2-IrC2B9H9 and its isomerization to closo-3-[η3-(exo-1-methylene-5-methylcyclooctene-1-yl)]-1,2-μ-[η2-(1′,2′-xylylene)]-3,1,2-IrC2B9H9

  摘要：

  The reaction of a new iridium reagent [Ir(eta(4)-1,5-Me2COD)Cl](2) (1) with [nido-7,8-mu-(1',2'CH2 in solution Of C6H6-MeOH mixture or in C6H6 afforded either an agostic (C-H... Ir) closo-3-[eta(3)-(endo-1,5-Me2COD)]-1,2-mu-(1',2'CH2C6H4CH2-)-3,1,2-IrC,B9H9 (3) along with closo-3-[eta(3)-(endo-1,5-Me2COD)]-1,2-mu-(1',2'-CH2-C6H4CH2-)-8-(EtO)-3,1,2IrC(2)B(8)H(8) (4) or the only complex 3 in high yield. Complex 3 in dichloromethane solution is quantitatively converted to isomeric eta(3)-exo-allylic complex closo-3-[eta(3)-(l-exo-CH2-5-MeC8H12)]-1,2-mu-[eta(2)-(1',2'-CH2C6H4CH2-)]-3,1,2-IrCB9H9 (5) for a few days. All new complexes 3, 4 and 5 were characterized by single-crystal X-ray diffraction studies, which confirmed the existence of an agostic C-H... Ir interaction in 3 and revealed a weak eta(2)-coordination of the metal atom with one of the aromatic bonds of orthoxylylene cage substituent in 5. The normal and low-temperature H-1- and C-13/C-13 {H-1}-NMR spectra as well as 2D COSY/HETCOR NMR data obtained for the studied complexes are discussed in details. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(03)00215-8
• 作为产物：
  描述：

  hydrogen hexachloroiridate hydrate 、 1,5-dimethyl-1,5-cyclooctadiene 以 水 、 异丙醇 为溶剂， 以62%的产率得到[(η4-1,5-dimethylcycloocta-1,5-diene)IrCl]2
  参考文献：
  名称：

  First agostic closo-metallacarboranes with η3-cyclooctenyl type ligand: synthesis and structural characterization of closo-3-[η3-(endo-1,5-dimethylcycloocten-1-yl)]-1,2-μ-(1′,2′-xylylene)-3,1,2-IrC2B9H9 and its isomerization to closo-3-[η3-(exo-1-methylene-5-methylcyclooctene-1-yl)]-1,2-μ-[η2-(1′,2′-xylylene)]-3,1,2-IrC2B9H9

  摘要：

  The reaction of a new iridium reagent [Ir(eta(4)-1,5-Me2COD)Cl](2) (1) with [nido-7,8-mu-(1',2'CH2 in solution Of C6H6-MeOH mixture or in C6H6 afforded either an agostic (C-H... Ir) closo-3-[eta(3)-(endo-1,5-Me2COD)]-1,2-mu-(1',2'CH2C6H4CH2-)-3,1,2-IrC,B9H9 (3) along with closo-3-[eta(3)-(endo-1,5-Me2COD)]-1,2-mu-(1',2'-CH2-C6H4CH2-)-8-(EtO)-3,1,2IrC(2)B(8)H(8) (4) or the only complex 3 in high yield. Complex 3 in dichloromethane solution is quantitatively converted to isomeric eta(3)-exo-allylic complex closo-3-[eta(3)-(l-exo-CH2-5-MeC8H12)]-1,2-mu-[eta(2)-(1',2'-CH2C6H4CH2-)]-3,1,2-IrCB9H9 (5) for a few days. All new complexes 3, 4 and 5 were characterized by single-crystal X-ray diffraction studies, which confirmed the existence of an agostic C-H... Ir interaction in 3 and revealed a weak eta(2)-coordination of the metal atom with one of the aromatic bonds of orthoxylylene cage substituent in 5. The normal and low-temperature H-1- and C-13/C-13 {H-1}-NMR spectra as well as 2D COSY/HETCOR NMR data obtained for the studied complexes are discussed in details. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(03)00215-8