[(N,N-bis{(1-H-pyrazole-1-yl)methyl}aniline)Fe(μ-Cl)Cl]₂ | 1414891-01-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: [(N,N-bis{(1-H-pyrazole-1-yl)methyl}aniline)Fe(μ-Cl)Cl]₂
• 英文别名: N,N-bis(pyrazol-1-ylmethyl)aniline;iron(2+);tetrachloride
• CAS: 1414891-01-2
• 化学式: C₂₈H₃₀Cl₄Fe₂N₁₀
• 分子量: 760.119
• InChiKey: ULIGBOGDHZBQCW-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -7.59
• 重原子数：
  44
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  77.8
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  iron(II) chloride tetrahydrate 、 N,N-bis(pyrazol-1-ylmethyl)aniline 以 乙醇 为溶剂， 反应 24.0h， 以77.5%的产率得到[(N,N-bis{(1-H-pyrazole-1-yl)methyl}aniline)Fe(μ-Cl)Cl]₂
  参考文献：
  名称：

  Synthesis, structure, and magnetic properties of the halide-bridged dimeric complex [(bpmaL1)Fe(μ-Cl)Cl]2

  摘要：

  Complexation of FeCl2 center dot 4H(2)O with N,N-Bis{(1-Hpyrazole-1-yl)methyl}aniline [bpmaL(1)] gave air-stable dichloro-bridged binuclear iron(II) species (1a) having five-coordinated iron, which was characterised by X-ray crystallography and magnetic susceptibility. The geometry at each iron centre of 1a is a distorted trigonal bipyramid with two equivalent half-molecules providing overall C-i symmetry. One of the pyrazolyl nitrogen atoms (N1) and a chlorine atom (Cl2)# form one apex of the distorted trigonal bipyramid. The magnetic parameters indicated only a weak antiferromagnetic coupling, despite the presence of two chloro ions, and dominant zero-field-splitting parameters. The relatively long Fe center dot center dot center dot Fe distance of 3.8118(6) angstrom within the chloro-bridged dimer excludes direct interaction between the iron(II) ions. Thus, the antiferromagnetic coupling between the two iron(II) ions of 1a is attributed to superexchange through the chloride ions. Compared to the analogous cobalt complexes, the activity of a-olefin polymerization towards ethylene, norbornene, 1-octene and methyl methacrylate (MMA) was virtually zero, 1a is the first bis-pyrazole based dinuclear and five-coordinated iron(II) complex. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.09.010