potassium ([(N'-tert-butylureayl)-N-ethyl]bis(N''-isopropylcarbamoylmethyl)aminato(hydroxo)ferrate(III)) | 865255-96-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: potassium ([(N'-tert-butylureayl)-N-ethyl]bis(N''-isopropylcarbamoylmethyl)aminato(hydroxo)ferrate(III))
• CAS: 865255-96-5
• 化学式: C₁₇H₃₃FeN₅O₄*K
• 分子量: 466.425
• InChiKey: HXVWZYCLNGACCP-UHFFFAOYSA-J

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

• 作为反应物：
  描述：

  乙醚 、 potassium ([(N'-tert-butylureayl)-N-ethyl]bis(N''-isopropylcarbamoylmethyl)aminato(hydroxo)ferrate(III)) 以 乙醚 、 乙腈 为溶剂， 生成 potassium ([(N'-tert-butylureayl)-N-ethyl]bis(N''-isopropylcarbamoylmethyl)aminato(hydroxo)ferrate(III))*1.5Et2O
  参考文献：
  名称：

  Synthesis, Structure, and Physical Properties for a Series of Monomeric Iron(III) Hydroxo Complexes with Varying Hydrogen-Bond Networks

  摘要：

  Mononuclear iron(III) complexes with terminal hydroxo ligands are proposed to be important species in several metalloproteins, but they have been difficult to isolate in synthetic systems. Using a series of amidate/ureido tripodal ligands, we have prepared and characterized monomeric (FeOH)-O-III complexes with similar trigonal-bipyramidal primary coordination spheres. Three anionic nitrogen donors define the trigonal plane, and the hydroxo oxygen atom is trans to an apical amine nitrogen atom. The complexes have varied secondary coordination spheres that are defined by intramolecular hydrogen bonds between the (FeOH)-O-III unit and the urea NH groups. Structural trends were observed between the number of hydrogen bonds and the Fe-O-hydroxo bond distances: the more intramolecular hydrogen bonds there were, the longer the Fe-O bond became. Spectroscopic trends were also found, including an increase in the energy of the O-H vibrations with a decrease in the number of hydrogen bonds. However, the Fe-III/II reduction potentials were constant throughout the series (similar to 2.0 V vs [Cp2Fe](0/+1)), which is ascribed to a balancing of the primary and secondary coordination-sphere effects.

  DOI：

  10.1021/ic800048e
• 作为产物：
  描述：

  [(N'-tert-butylureayl)-N-ethyl]-bis(N''-isopropylcarbamoyl-methyl)-amine 、 十二/十四烷基二甲基氧化胺 、 potassium hydride 、 iron(II) acetate 以 N,N-二甲基甲酰胺 为溶剂， 以81%的产率得到potassium ([(N'-tert-butylureayl)-N-ethyl]bis(N''-isopropylcarbamoylmethyl)aminato(hydroxo)ferrate(III))
  参考文献：
  名称：

  Synthesis, Structure, and Physical Properties for a Series of Monomeric Iron(III) Hydroxo Complexes with Varying Hydrogen-Bond Networks

  摘要：

  Mononuclear iron(III) complexes with terminal hydroxo ligands are proposed to be important species in several metalloproteins, but they have been difficult to isolate in synthetic systems. Using a series of amidate/ureido tripodal ligands, we have prepared and characterized monomeric (FeOH)-O-III complexes with similar trigonal-bipyramidal primary coordination spheres. Three anionic nitrogen donors define the trigonal plane, and the hydroxo oxygen atom is trans to an apical amine nitrogen atom. The complexes have varied secondary coordination spheres that are defined by intramolecular hydrogen bonds between the (FeOH)-O-III unit and the urea NH groups. Structural trends were observed between the number of hydrogen bonds and the Fe-O-hydroxo bond distances: the more intramolecular hydrogen bonds there were, the longer the Fe-O bond became. Spectroscopic trends were also found, including an increase in the energy of the O-H vibrations with a decrease in the number of hydrogen bonds. However, the Fe-III/II reduction potentials were constant throughout the series (similar to 2.0 V vs [Cp2Fe](0/+1)), which is ascribed to a balancing of the primary and secondary coordination-sphere effects.

  DOI：

  10.1021/ic800048e