| 164990-21-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• CAS: 164990-21-0
• 化学式: C₁₆H₁₂AuO₄S₄*C₁₆H₃₆N
• 分子量: 835.968
• InChiKey: XTXPDYYUABFAMM-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  7.54
• 重原子数：
  42.0
• 可旋转键数：
  12.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  sodium tetrachloroaurate(III) 、 2,3-dihydrobenzo[b][1,4]dioxine-6,7-dithiol 、 tetrabutylammonium tetrafluoroborate 在 sodium acetate hydrate 作用下， 以 乙醇 为溶剂， 以50%的产率得到
  参考文献：
  名称：

  Preparation and Electronic Structure of Substituted Aromatic Dithiolene Complexes of Gold(III)

  摘要：

  Ab initio calculations on the complex ion bis(benzene-1,2-dithiolato)aurate(III), I, have been performed and show that the two highest occupied MO's have pi-character and correspond to the symmetric and antisymmetric combination of the pure ligand HOMO's with only a very small contribution from gold orbitals. Both ligand and metal orbitals contribute significantly to the LUMO which has sigma-character. A series of 10 derivatives of I have been prepared and isolated as tetra-n-butylammonium salts. The electronic spectra of these species show two symmetry-forbidden transitions in good agreement with calculations. A spectrochemical series is proposed and related to the electron-releasing efficiency of the substituents. Comparison of the potentials for the reversible oxidation of the complexes (measured by cyclic voltammetry) with the energy of the lowest lying electronic transition reveals a linear relationship which is discussed in terms of the degree of charge transfer from ligands to metal. Improved synthesis of some of the ligands is reported.

  DOI：

  10.1021/ic00118a016