aquo mono(1,10-phenanthroline)iron(III) trichloride | 88194-81-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: aquo mono(1,10-phenanthroline)iron(III) trichloride
• 英文别名: 1,10-phenanthroline;trichloroiron;hydrate
• CAS: 88194-81-4
• 化学式: C₁₂H₁₀Cl₃FeN₂O
• 分子量: 360.43
• InChiKey: KOBWHCSQRGJJFB-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  4.02
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1,10-菲罗啉 、 水 、 三氯化铁 在 HCl 作用下， 以 水 为溶剂， 生成 aquo mono(1,10-phenanthroline)iron(III) trichloride
  参考文献：
  名称：

  Communication:

  摘要：

  The crystal structure of the neutral, pseudo-octahedral mono phenanthroline iron(III) complex Fe(phen)Cl3H2O is reported, which surprisingly is the first well-characterized Fe(phen)Cl-3 complex (space group ; a = 10.224(4) Angstrom, b = 10.603(3) Angstrom; c = 6.628(2) Angstrom; alpha = 100.70(2)degrees, beta = 108.17(2)degrees, gamma = 92.06(2)degrees; R = R-w = 0.033). Of the three unidentate chloride ions, two are coplanar with phenanthroline ligand while the third is out of plane and is trans to the water molecule. The metal environment is distorted from regular octahedral due to the non-equivalent ligand donor set. The N-Fe-N bite angle of 75.6 degrees is compressed below right-angular with a corresponding opening of the other bond angles around the iron in this plane. The Fe-Cl bonds are inequivalent, ranging from 2.25 to 2.35 Angstrom the axial Fe-Cl bond being elongated. The axial aquo group is tilted towards the phenanthroline ring, making an angle of 83.8 degrees with N(1) and 81.8 degrees with N(2), respectively Comparison with the Mn(III) analog Yields the effect of changing from a high spin d(5) to a high spin d(4) center. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0277-5387(97)00515-9