| 1510835-16-1

• CAS: 1510835-16-1
• 化学式: C₂₀H₂₄Cl₂N₂O₄Zn
• 分子量: 492.718
• InChiKey: GBQJRCBVQFJVCA-UHFFFAOYSA-L

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：

  2,5-二甲氧基苯甲醛 以 甲醇 、 氯仿 为溶剂， 反应 3.5h， 生成
  参考文献：
  名称：

  Synthesis, characterization and computational studies of zinc(II)-halide complexes with a bidentate schiff base ligand (2,5-MeO-ba)2En: The crystal structure of (2,5-MeO-ba)2En

  摘要：

  In this study four coordinated complexes of zinc(II) halides with a new symmetrical bidentate Schiff base ligand (2,5-MeO-ba)(2)En are synthesized and characterized. The metal to ligand ratio of the complexes is found to be 1:1 with the formula of Zn((2,5-MeO-ba)(2)En)X-2 (X = Cl (1), Br (2), I (3)). The crystal structure of the Schiff base ligand (2,5-MeO-ba)(2)En is determined by X-ray crystallography from single crystal data. Also, the optimized geometries of the Schiff base ligand (2,5-MeO-ba)(2)En and its zinc(II) complexes are calculated using the density functional theory method (B3LYP/6-31G). The obtained structural parameters of (2,5-MeO-ba)(2)En are in agreement with the experimental data.

  DOI：

  10.1134/s0022476613040161