[(bpy)AuCl(Ph)](NO3) | 1239895-13-6

• 英文名称: [(bpy)AuCl(Ph)](NO3)
• CAS: 1239895-13-6
• 化学式: C₁₆H₁₃AuClN₂*NO₃
• 分子量: 527.717
• InChiKey: RHHNCHSQZYAGQD-UHFFFAOYSA-M

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：

  [AuCl2(2,2'-bipyridine)]NO3 、 二苯基汞 以 甲醇 为溶剂， 以50%的产率得到[(bpy)AuCl(Ph)](NO3)
  参考文献：
  名称：

  Ping-Pong at Gold: Proton Jump Between Coordinated Phenyl and η¹-Benzene Ligands, A Computational Study

  摘要：

  A DFT computational investigation predicts that the Au(III) complex (bpy)Au(C6H5)(2+) reacts with benzene to furnish square planar (bpy)Au(C6H5)(eta(1)-C6H6)(2+). Intramolecular processes that occur within this species have been located, and the energetics of all processes have been quantified. The dynamic processes that have been identified are (1) benzene ring rotation with respect to Au, (2) direct hydrogen transfer from the benzene to the phenyl ligand, (3) hydrogen transfer from the ipso to the ortho positions in the coordinated benzene ligand, and (4) hydrogen transfer from the benzenium ligand formed by the ipso/ortho isomerization to the phenyl ligand. Similarities and differences are seen between the behavior of (bpy)Au(C6H5)(eta(1)-C6H6)(2+) and previously reported isoelectronic Pt(II) complexes. Preliminary experimental results related to this chemistry are reported, and possible consequences for C-H bond activation mediated by gold are discussed.

  DOI：

  10.1021/jp1040508