[Re(4-NC6H4NH2)Br3(PPh3)2] | 866455-30-3

• 英文名称: [Re(4-NC6H4NH2)Br3(PPh3)2]
• CAS: 866455-30-3
• 化学式: C₄₂H₃₆Br₃N₂P₂Re
• 分子量: 1056.63
• InChiKey: VVPVSXRCJXBXID-UHFFFAOYSA-K

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：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  对苯二胺 、 oxotribromobis(triphenylphosphine)rhenium(V) 以 丙酮 为溶剂， 以55%的产率得到[Re(4-NC6H4NH2)Br3(PPh3)2]
  参考文献：
  名称：

  Reactivity of [ReOX3(PPh3)2] complexes towards 1,4-diaminobenzene: X-ray structure and DFT calculations of the [Re(4-NC6H4NH2)Cl3(PPh3)2]·PPh3 complex

  摘要：

  The reaction of [ReOX3(PPh3)(2)] (X = Cl and Br) complexes with 1,4-diamnobenzene has been examined and novel imido rhenium complexes - [Re(4-NC6H4NH2)X-3(PPh3)(2)] - have been obtained. The crystal and molecular structure of [Re(4-NC6H4NH2)Cl-3(PPh3)(2)] has been determined, and its molecular diagram has been calculated with the density functional theory (DFT) with the use of the B3LYP functional. Additional information about the binding in the [Re(4-NC6H4NH2)Cl-3(PPh3)(2)] complex has been obtained by NBO analysis. The time-dependent DFT method (TDDFT) has been used for calculations of spin-allowed singlet-singlet electronic transitions of [Re(4-NC6H4NH2)Cl-3(PPh3)(2)], and on this basis the UV-Vis spectrum has been interpreted. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2005.03.094