| 146540-19-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 146540-19-4
• 化学式: C₃₆H₄₀N₂O₂S₄
• 分子量: 660.99
• InChiKey: VEIKZXOJRFWMMH-UHFFFAOYSA-N

物化性质

• 沸点：
  667.9±55.0 °C(predicted)
• 密度：
  1.25±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  10.86
• 重原子数：
  44.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  58.2
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  、 三氯化铁 以 乙醇 为溶剂， 以43%的产率得到
  参考文献：
  名称：

  A convenient route to iron(III)-thiolates: Synthesis and characterization of low-spin (S = ) iron(III) complexes having the chromophore FeN2S*2S2 (S* = thioether)

  摘要：

  Three air-stable iron(III) complexes with homoleptic hexadentate ligands with the donor set N2S2*S2 (S* = thioether, S = thiolate) have been isolated. The two thiol groups present in each ligand are initially protected as their t-butyl derivatives. When iron(III) chloride is allowed to reflux with any of these thiol-protected ligands the S-Bu(t) linkages are cleaved forming the corresponding iron(III)-thiolates in high yields. The complexes are characterized by electronic absorption, EPR and room-temperature Mossbauer spectroscopic as well as room-temperature magnetic susceptibility studies. As the spectral data indicate each complex has a pseudo-octahedral coordination geometry around the metal ion. The effective magnetic moment values at 300 K lie in the range 2.24-2.30, corresponding to low-spin iron(III) (S = 1/2) complexes with significant orbital contribution. One of the complexes exhibits a quasi-reversible Fe(III)/Fe(II) couple at E(f) = - 1.66 V (vs S.C.E.), while another complex shows a quasi-reversible Fe(IV)/Fe(III) couple at E(f) = 0.86 V (vs S.C.E.).

  DOI：

  10.1016/s0277-5387(00)81470-9

文献信息

• Synthesis and characterization of copper(II) and nickel(II) complexes with ligands having N2S*2S2 (S* = thioether) donors: pseudo-reversible CuIII/CuII couple
  作者：R Shukla、S Mandal、P.K Bharadwaj

  DOI：10.1016/s0277-5387(00)87057-6

  日期：1993.1

  Two new hexadentate ligands having thioether and thiolate groups in pairs along with two amide nitrogens have been synthesized. The thiols are protected as their tertiary butyl derivatives. On refluxing the ligands with a copper(II) or a nickel(II) salt in isopropanol, the S-tertiary butyl group was cleaved to form the corresponding hexa-coordinated neutral complex with the chromophore MIIN2S*2S2,

  已经合成了具有两个成对的硫醚和硫醇盐基团以及两个酰胺氮的两个新的六齿配体。硫醇被保护为它们的叔丁基衍生物。将配体与铜（II）或镍（II）盐在异丙醇中回流后，S-叔丁基被裂解，形成与生色团M II N 2 S * 2 S 2的六配位中性络合物，其中四个硫是赤道的，酰胺氮是轴向的。两种铜（II）配合物在E 12的循环伏安图中均显示伪可逆响应（ΔE p = 100 mV）室温下，乙腈中的SCE = 0.5 V vs. SCE，这归因于Cu III / Cu II对。相应的镍（II）配合物在-1.0至+1.0 V范围内显示出不可逆的响应。在其电子光谱中，铜（II）配合物在600 nm附近显示一个强带，这归因于σ（硫醇盐）→Cu II LMCT过渡。每种铜（II）配合物均表现出典型的四边形八面体配合物的配体场带。镍（II）配合物显示出三个典型的八面体几何配体场带。