dichloro(1-thiocarbamoyl-3,5-dimethylpyrazole)palladium(II) | 1147104-18-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: dichloro(1-thiocarbamoyl-3,5-dimethylpyrazole)palladium(II)
• 英文别名: [(1-thiocarbamoyl-3,5-dimethylpyrazole)PdCl2]；3,5-Dimethylpyrazole-1-carbothioamide;palladium(2+);dichloride
• CAS: 1147104-18-4
• 化学式: C₆H₉Cl₂N₃PdS
• 分子量: 332.55
• InChiKey: NKUGFFWHVHUADY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -5.4
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  75.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  dichloro(1-thiocarbamoyl-3,5-dimethylpyrazole)palladium(II) 以 neat (no solvent, solid phase) 为溶剂， 生成 钯
  参考文献：
  名称：

  Rocha, Fillipe V.; Barra, Carolina V.; Franchi, Silmar J. S., Journal of Thermal Analysis and Calorimetry, 2011, vol. 106, p. 385 - 390

  摘要：

  DOI：
• 作为产物：
  描述：

  双(乙腈)氯化钯(II) 、 3,5-二甲基吡唑-1-硫代甲酰胺 以 甲醇 、 氯仿 为溶剂， 以75%的产率得到dichloro(1-thiocarbamoyl-3,5-dimethylpyrazole)palladium(II)
  参考文献：
  名称：

  Molecular structures and vibrational frequencies for [PdX2(tdmPz)] (X = Cl−, SCN−): A DFT study

  摘要：

  Theoretical molecular structures of the complexes [PdCl2(tdmPz)] (1) and [Pd(SCN)(2)(tdmPz)] (2) (tdmPz = 1-thiocarbamoyl-3,5-dimethylpyrazole) were investigated using B3LYP/DFT method. The new complexes were prepared and characterized by elemental analysis and IR spectroscopy. The calculated bond distances and angles indicated a square planar coordination polyhedron around the palladium center for (1) whereas complex (2) exhibited a slightly distortion in its square planar coordination environment. The theoretical infrared spectra of C, symmetry (electronic state (1)A) of the compounds are in agreement with the experimental data. The molecular orbital description HOMO and LUMO for compounds (1) and (2) were also described in this work. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.12.066