| 1109089-81-7

• CAS: 1109089-81-7
• 化学式: C₅₈H₅₂Cl₄Hg₂N₂O₆P₂
• 分子量: 1478.0
• InChiKey: UCIIGEDRWFUZRF-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  (p-tolyl)3PCHCOC6H4NO2 、 mercury dichloride 以 甲醇 为溶剂， 以78%的产率得到
  参考文献：
  名称：

  Synthesis and characterization of binuclear mercury(II) complexes of phosphorus ylides, X-ray analysis and multinuclear NMR measurements

  摘要：

  The reactions of phosphorus ylide (p-tolyl)(3)PCHC(O)CH(3) (Y(1)) with HgX(2) ( X = Cl and Br) and (p-tolyl)(3)-PCHC(O)C(6)H(4)NO(2) (Y(2)) with HgX(2) (X = Cl, Br and I) in equimolar ratios using methanol as a solvent are reported. These reactions led to binuclear complexes. C-Coordination of ylides and trans-like structure of complexes [(Y(1)) center dot HgBr(2)](2) and [(Y(2)) center dot HgBr(2)](2) center dot 2DMSO are demonstrated by single crystal X-ray analyses. The IR, (1)H, (13)C and (31)P NMR data for the other synthesized compounds are similar to the latter complexes, indicating similar structures. Elemental analyses indicate a 1: 1 stoichiometry between the ylide and Hg(II) halide in all the products. The ab initio studies indicated that for all dimeric compounds, the observed trans-like structures are 7-10 kcal/mol more stable than the alternative possible cis-like isomers. Although the calculated bond lengths are slightly longer than the measured ones, the similarity of calculated and measured bond angles reflects the similar geometrical structures for these compounds in both the solid state and the gas phase. (c) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.03.015