CH3CH2CH2N(μ-SCH2)2[Fe(CO)5(3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane)] | 939399-08-3

• 英文名称: CH3CH2CH2N(μ-SCH2)2[Fe(CO)5(3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane)]
• 英文别名: [CH3CH2CH2N(μ-SCH2)2[Fe2(CO)5(DAPTA)]
• CAS: 939399-08-3
• 化学式: C₁₉H₂₇Fe₂N₄O₇PS₂
• 分子量: 630.246
• InChiKey: PWJROQDYBJEXFZ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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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：
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反应信息

• 作为产物：
  描述：

  bis(μ-mercapto)bis(tricarbonyliron) 在 paraformaldehyde 、 Me₃NO*2H₂O 作用下， 以 四氢呋喃 、 甲醇 、 乙腈 为溶剂， 生成 CH3CH2CH2N(μ-SCH2)2[Fe(CO)5(3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane)]
  参考文献：
  名称：

  Diiron azadithiolates with hydrophilic phosphatriazaadamantane ligand as iron-only hydrogenase active site models: Synthesis, structure, and electrochemical study

  摘要：

  Three novel complexes (mu-adt)[Fe-2(CO)(5)PTA] (2-PTA), (mu-adt)[Fe-2(CO)(4)PTA(2)](2-PTA(2)) and (mu-adt)[Fe-2(CO)(5)DAPTA] (2-DAPTA), where adt is SCH2N(CH2CH2CH3)CH2S, PTA stands for 1,3,5-triaza-7-phosphaadamantane and DAPTA is 3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane, were prepared as the models of the iron hydrogenase active site through controlled CO displacement of (mu-adt)[Fe-2(CO)(6)] with PTA and DAPTA. The coordination configurations of 2-PTA and 2-PTA(2) were characterized by X-ray crystallography. The disubstituted diiron complex 2-PTA(2) features a basal/apical coordination mode, instead of the typical transoid basal/basal configuration. Protonation of three complexes only occurred at the bridging-N atom, rather than at the tertiary nitrogen atom on the PTA or DAPTA ligands. Electrochemical properties of the complexes were studied in acetonitrile or a mixture of acetonitrile and water in the presence of acetic acid, by cyclic voltammetry. The current sensitivity of the reduced species to acid concentration in the presence of H2O is greater than in the pure CH3CN solution. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2006.12.008