[Fe(2,6-(bis-(bis-2-pyridyl)methoxymethane)pyridine)(CN)l)](CF3SO3)*MeOH | 461392-57-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: [Fe(2,6-(bis-(bis-2-pyridyl)methoxymethane)pyridine)(CN)l)](CF3SO3)*MeOH
• 英文别名: [Fe(PY5)(CN)](OTf)*MeOH
• CAS: 461392-57-4
• 化学式: CF₃O₃S*CH₄O*CN*C₂₉H₂₅N₅O₂*Fe
• 分子量: 738.527
• InChiKey: GAUHHYQMMQKHOF-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：
  None

反应信息

• 作为产物：
  描述：

  甲醇 、 potassium cyanide 、 [Fe(2,6-(bis(2-pyridyl)methoxymethane)pyridine)(CH3OH)](CF3SO3)2 以 甲醇 为溶剂， 以90%的产率得到[Fe(2,6-(bis-(bis-2-pyridyl)methoxymethane)pyridine)(CN)l)](CF3SO3)*MeOH
  参考文献：
  名称：

  A Spectrochemical Walk:  Single-Site Perturbation within a Series of Six-Coordinate Ferrous Complexes

  摘要：

  A series of ferrous complexes with the pentadentate ligand 2,6-(bis-(bis-2-pyridyl) methoxymethane) pyridine(PY5) was prepared and examined. PY5 binds ferrous iron in a square-pyramidal geometry, leaving a single coordination site accessible for complexation of a wide range of monodentate exogenous ligands: [Fe-II(PY5)(X)](n+), X = MeOH, H2O, MeCN, pyridine, Cl-, OBz(-), N-3(-), MeO-, PhO-, and CN-. The spin-states of these ferrous complexes are extremely sensitive to the nature of the single exogenous ligand; the spectroscopic and structural properties correlate with their high-spin (hs) or low-spin (Is) electronic ground state. Systematic metrical trends within six crystallographic structures clearly indicate a preferred conformational binding mode of the PY5 ligand. The relative binding affinities of the exogenous ligands in MeOH indicate that exogenous ligand charge is the primary determinant of the binding affinity; the [Fe-II(PY5)](2+) unit preferentially binds anionic ligands over neutral ligands. At parity of charge, strong-field ligands are preferentially bound over weak-field ligands. In MeOH, the pK(a) of the exogenously ligated MeOH in [Fe(PY5)(MeOH)](2+) (9.1) limits the scope of exogenous ligands, as strongly basic ligands preferentially deprotonate [Fe(PY5)(MeOH)](2+) to yield [Fe(PY5)(OMe)](1+) rather than ligate to the ferrous center. Exogenous ligation by a strongly basic ligand, however, can be achieved in polar aprotic solvents.

  DOI：

  10.1021/ic025616z