| 1433734-49-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• CAS: 1433734-49-6
• 化学式: C₄H₈O*C₁₉H₂₆AuClN₂
• 分子量: 586.955
• InChiKey: OCWLUMMMXGOGJP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  6.46
• 重原子数：
  28.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  15.71
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  1,3-二环己基苯并咪唑氯化物 以 二氯甲烷 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  Synthesis and characterization of silver and gold NHC complexes: Crystal structures and mass spectral studies

  摘要：

  Mononuclear silver and gold complexes [Ag(BzlCy)(Cl)] (1) and [Au(BzlCy)(Cl)] (2) were synthesized starting from the N-heterocyclic carbene (NHC) BzlCy center dot HCl (1,3-Dicyclohexylbenzimidazolium chloride) and characterized by NMR and ESI-MS spectral studies. Molecular structures of complexes [Ag(Bzl-Cy)(Cl)] (1) and [Au(BzlCy)(Cl)] (2.THF) were determined by X-ray crystallography. Formation of different species of these complexes 1 and 2 in gas phase was investigated by electrospray ionization mass spectrometry in positive mode and compared with solution formulation. To better understand the nature of NHC complexes and their reactivity with phenyl acetylene in gas phase, we synthesized a negatively charge tag gold complex [Au((S)BzlCy)(Cl)] starting from (S)BzlCy.HCl which prepared by the sulphonation of BzlCy. We investigated the formation of intermediate species [Au((S)BzlCy)(PhC C)] by the coordination of phenyl acetylene to the charge-tag gold complex in gas phase. We compared the stability of these NHC complexes and also investigated the decomposed mixture by electrospray ionization. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2013.03.017