| 366006-01-1

• CAS: 366006-01-1
• 化学式: C₂H₆O*C₅H₅Cl₃CoN*C₂₄H₂₄CoN₆OS
• 分子量: 794.076
• InChiKey: YAVDTKKULICZQR-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：

  吡啶 、 cobalt(II) chloride hexahydrate 、 salicylaldehyde S-methylisothiosemicarbazone 、 乙醇 在 O₂ 作用下， 以 乙醇 为溶剂， 以75%的产率得到
  参考文献：
  名称：

  Transition metal complexes with thiosemicarbazide-based ligands. Part XLI. Two crystal structures of cobalt(III) complexes with salicylaldehyde S-methylisothiosemicarbazone and theoretical study on orientations of coordinated pyridines

  摘要：

  Two compounds, [Co-III(L)(py)(3)][Co-II(PY)Cl-3]. EtOH and [Co-III(L)(PY)(3)]I-3 (H2L = salicylaldehyde S-methylisothiosemicarbazone, py = pyridine), were synthesized and the crystal structures deter-mined by single-crystal X-ray diffraction. In both structures the geometries of the cation are very similar to a thiosemicarbazide-based ligand coordinated in the mer configuration. The axial pyridines are in mutual perpendicular orientation. the angles between the planes being 85.3(2) and 82.5(2)degrees. The plane of the equatorial pyridine is tilted with respect to the equatorial plane by about 40 degrees. The orientations of the pyridines were studied in model systems by quantum chemistry calculations. It was shown that the interactions between axial and equatorial pyridines are responsible for the orientation of pyridines in the complex cation: consequently, there are very similar geometries of the complex cation in both crystal structures. The compounds were also characterized by elemental analysis, molar conductivity, magnetic susceptibility and electronic absorption spectra. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(01)00819-1