[Fe(2,3,9,10-tetramethyl-1,4,8,11-tetraazacyclotetradeca-1,3,8,10-tetraene)(H2O)(CH3CN)](2+) | 93184-90-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯啉
• 英文名称: [Fe(2,3,9,10-tetramethyl-1,4,8,11-tetraazacyclotetradeca-1,3,8,10-tetraene)(H2O)(CH3CN)](2+)
• 英文别名: Fe(2,3,9,10-tetramethyl-1,4,8,11-tetraazacyclotetradeca-1,3,8,10-tetraene)(CH3CN)(H2O)(2+)；Fe(II)(2,3,9,10-tetramethyl-1,4,8,11-tetraazacyclotetradeca-1,3,8,10-tetraene)(acetonitrile)(H2O)(2+)
• CAS: 93184-90-8
• 化学式: C₁₆H₂₉FeN₅O
• 分子量: 363.286
• InChiKey: WALOTITXRNDHMD-RRCMSLSNSA-N

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：

  {iron(II)(2,3,9,10-tetramethyl-1,4,8,11-tetraaza-cyclotetradeca-1,3,8,10-tetraene)(CH3CN)2}(PF6)2 在 水 作用下， 以 水 、 乙腈 为溶剂， 生成 [Fe(2,3,9,10-tetramethyl-1,4,8,11-tetraazacyclotetradeca-1,3,8,10-tetraene)(H2O)(CH3CN)](2+)
  参考文献：
  名称：

  Butler, Alison; Linck, Inorganic Chemistry, 1984, vol. 23, # 15, p. 2227 - 2231

  摘要：

  DOI：

文献信息

• Butler, Alison; Linck, Inorganic Chemistry, 1984, vol. 23, # 26, p. 4545 - 4549
  作者：Butler, Alison、Linck

  DOI：——

  日期：——
• A reversible NO complex of FeII(TIM): an nitrosyl
  作者：Ya Chen、Michael A. Sweetland、Rex E. Shepherd

  DOI：10.1016/s0020-1693(96)05562-4

  日期：1997.7

  [Fe(TIM)(CH3CN)(2)](PF6)(2) (1) (TIM=2,3,9,10-tetramethyl-1,4,8,11-tetraazacyclodeca-1,3,8,10-tetraene) forms a complex with NO reversibly in CH3CN (53+/-1% converted to the NO complex) or 60% CH3OH/40% CH3CN (81+/-1% conversion). Quantitative NO complexation occurs in H2O or CH3OH solvents. The EPR spectrum of [Fe(TIM)(solvent)NO](2+) in frozen 60/40 CH3OH/CH3CN at 77 K shows a three line feature at g=2.01, 1.99 and 1.97 of an S=1/2FeNO}(7) ground state. The middle line exhibits a three-line N-shf coupling of 24 G indicating a six-coordinate complex with either CH3OH or CH3CN as a ligand trans to NO. In H2O [Fe(TIM)(H2O)(2)](2+) undergoes a slow decomposition, liberating 2,3-butanedione, as detected by H-1 NMR in D2O, unless a pi-acceptor axial ligand, L=CO, CH3CN or NO is present. An equilibrium of 1 in water containing CH3CN forms [Fe(TIM)(CH3CN)(H2O)](2+) which has a formation constant K-CH3N=320 M-1. In water K-NO>K-CH3CN since NO completely displaces CH3CN. [Fe(TIM)(CH3CN)(2)](2+) binds either CO or NO in CH3CN with K-NO/K-CO=0.46, significantly lower than the ratio for [Fe-II(hemes)] of similar to 1100 in various media. A steric influence due to bumping of beta-CH2 protons of the TIM macrocycle with a bent S=1/2 nitrosyl as opposed to much lessened steric factors for the linear Fe-CO unit is proposed to explain the lower K-NO/K-CO ratio for the [Fe(TIM)(CH3CN)](2+) adducts of NO or CO. Estimates for formation constants with [Fe(TIM)](2+) in CH3CN of K-NO=80.1 M-1 and K-CO=173 M-1 are much lower than to hemoglobin (where K-NO=2.5X10(10) M-1 and K-CO=2.3X10(7)) due to a reversal of steric factors and stronger pi-backdonation from [Fe-II(heme)] than from [Fe-II(TIM)(CH3CN)](2+).