[Hg4I4(2-aminoethanethiolato)4] | 880469-43-2

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: [Hg4I4(2-aminoethanethiolato)4]
• 英文别名: 2-aminoethanethiolate;mercury(2+);tetraiodide
• CAS: 880469-43-2
• 化学式: C₈H₂₄Hg₄I₄N₄S₄
• 分子量: 1614.55
• InChiKey: QNIFYIHWOHWDQQ-UHFFFAOYSA-F

计算性质

• 辛醇/水分配系数(LogP)：
  -14.03
• 重原子数：
  24
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  108
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  [Hg4I6(2-aminoethanethiolato)2(2-aminoethanethiol)2]*(ethanol)*H2O 以 neat (no solvent, solid phase) 为溶剂， 生成 [Hg4I4(2-aminoethanethiolato)4]
  参考文献：
  名称：

  2-氨基乙硫醇汞（II）簇：分子内转化和机制。

  摘要：

  HgF2和2-氨基乙硫醇（AET，存在一些AET.HCl）的组合产生了环状的四核硫醇盐[Hg4Cl4（SCH2CH2NH2）4]（1），Hg和S原子交替出现。来自反应混合物的Cl导致最终产物中没有Hg-F的Hg-Cl键的形成。相反，与HgBr2的类似反应产生了非核簇[Hg9Br15（SCH2CH2NH3）15] 3+（2）和二硫化物盐{[HgBr4] [（NH3CH2CH2S-）2]}（3）。尽管有相似的反应，但与1中的非质子化胺基相比，2中的AET基团被质子化，这使配体螯合后者化合物中的Hg原子。与HgI2的反应生成环状四核化合物[Hg4I6（SCH2CH2NH2）2（SCH2CH2NH3）2]（H2O / EtOH）（4），其中含有质子化和非质子化的AET基团。化合物4在室温下不可逆地重排为[Hg4I4（SCH2CH2NH2）4]（5），该结构与1是同构的。提出了形成1以及分子内从4转

  DOI：

  10.1021/ic060863e

文献信息

• Solution and Solid-State Study of Heteroleptic Hg(II)-Thiolates:  Crystal Structures of [Hg₄I₄(SCH₂CH₂NH₂)₄] and [Hg₄I₈(SCH₂CH₂NH₃)₂]<i>_n</i>·nH₂O
  作者：Mohan S. Bharara、Sean Parkin、David A. Atwood

  DOI：10.1021/ic051993a

  日期：2006.3.1

  Combination of 2-aminoethanethiol hydrochloride and Hgl(2) in water in the presence of a base yielded a cyclic molecular structure, [Hg4I4(SCH2CH2NH2)(4)] (1). For the same reaction in the absence of the base, a similar structure with protonated amines was expected; however, polymeric [Hg4I8(SCH2CH2NH3)(2)](n)(nH2O)-H-.(2) was formed instead. The structures are quite variable despite similar reaction conditions. For instance, there is an additional Hg-N interaction in 1 due to the use of base. The environment around tetracoordinate Hg in 1 is comprised of S, N, and I atoms, with the ligand forming a five-membered chelate and the I atoms present alternate to each other. In the repeating unit of 2, three independent types of Hg atoms are observed, with HgSl(3), HgS(2)l(2), and Hgl(4) bonding environments that have both bridging and terminal I atoms. A simple mechanistic pathway for the formation of 1 and 2 is proposed that includes the presence of three- and four-coordinate Hg intermediates in the solution. Intermolecular hydrogen bonding involving N, 1, and S in 1 and N, 1, and 0 atoms in 2 create extended three-dimensional networks. The shortest Hg center dot center dot center dot Hg distances are found to be intrachain in the range 3.938-3.962 angstrom and indicate no interaction between these atoms. The solution studies (UV-vis and NMR) along with solid-state (IR, Raman, and X-ray) studies for 1 and 2 confirm retention of the structural configuration in the solution. The thermal study of 2 indicates that degradation of the complex occurs in a single step, in contrast to 1, which takes a more complicated decomposition pathway.