[(η5-C5Me5)Ir(2-methoxypyridine)(η2-(O,O)-oxalato)] | 280742-21-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [(η5-C5Me5)Ir(2-methoxypyridine)(η2-(O,O)-oxalato)]
• 英文别名: iridium(3+);2-methoxypyridine;oxalate;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
• CAS: 280742-21-4
• 化学式: C₁₈H₂₂IrNO₅
• 分子量: 524.596
• InChiKey: RDSXDDOIBAKBNX-UHFFFAOYSA-L

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

• 作为产物：
  描述：

  2-甲氧基吡啶 、 [(η5-C5Me5)Ir(O2CCO2)]*0.5CH2Cl2 以 二氯甲烷 为溶剂， 以88%的产率得到[(η5-C5Me5)Ir(2-methoxypyridine)(η2-(O,O)-oxalato)]
  参考文献：
  名称：

  Studies of the Synthesis and Thermochemistry of Coordinatively Unsaturated Chelate Complexes (η⁵-C₅Me₅)IrL₂ (L₂ = TsNCH₂CH₂NTs, TsNCH₂CO₂, CO₂CO₂)

  摘要：

  A comparative synthetic, structural, and thermochemical study on a series of chelate complexes containing the fragment (eta(5)-C5Me5)Ir [(eta(5)-C5Me5)Ir(TsNCH2CH2NTs) (1), (eta(5)-C5Me5)Ir(TsNCH2CO2) (2), (eta(5)-C5Me5)Ir(CO2CO2) (3)] was performed to clarify the roles of carboxylato and sulfonamido ligands. Whereas 1 and 2 are monomeric in solution and in the solid state, 3 appears to exist as an oligomer or polymer, (3)(n), which can be broken up by addition of a Ligand L such as a phosphine, CO, or 2-methoxypyridine to form (eta(5)-C5Me5)Ir(L)(CO2CO2) (6). The synthesis of (3), from [(eta(5)-C5Me5)IrCl(mu-Cl)](2) required the use of silver oxalate in CH3CN, but if other solvents were used, the bridging oxalato complex (eta(5)-C5Me5)IrCl(mu-eta(2)-eta(2)-C2O4)ClIr(eta(5)-C5Me5) (7) was obtained and identified by X-ray diffraction. Enthalpies for reaction of THF-soluble monomers 1 and 2 with PMe3 were determined to be -28.7(0.5) and -28.5(0.4) kcal mol(-1), respectively. The oligomerization behavior of 3 may be a result of reduced sigma- or pi-donation of carboxylato ligands compared to N-tosylamido ligands, because the values for nu(CO) in oxalato and bissulfonamido complexes 6-CO and (eta(5)-C5Me5)Ir(CO)(TsNCH2CH2NTs) (4-CO) were 2064 and 2042 cm(-1), respectively.

  DOI：

  10.1021/ic990870l