| 1375064-18-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• CAS: 1375064-18-8
• 化学式: C₁₆H₁₈N₄O₄PdS₂*H₂O
• 分子量: 518.911
• InChiKey: QALISOJMTDCVBX-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：

  硫氰酸铵 、 4-pyridinecarboxaldehyde methyl hemiacetal 、 palladium dichloride 以 甲醇 为溶剂， 以65%的产率得到
  参考文献：
  名称：

  Synthesis, characterization and molecular structure of Pd(II) complex containing the methyl-hemiacetal form of isonicotinaldehyde

  摘要：

  The paper presents a combined experimental and computational study of a new Pd(II) complex containing thiocyanate and pyridine hemiacetal ligands. The complex was studied by IR, H-1 NMR, UV-Vis spectroscopy and X-ray crystallography. Electronic structure of the complex has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of the complex have been calculated with the time-dependent DFT method and the UV-Vis spectrum has been discussed on this basis. The luminescence properties of the complex have been examined. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.03.025