| 1589546-49-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• CAS: 1589546-49-5
• 化学式: C₄₂H₃₆N₈O₄S₂Zn
• 分子量: 846.321
• InChiKey: KXHLBYQTGBCQSR-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：

  1,10-菲罗啉 、 N⁴-phenyl-2-methoxy-benzoic acid thio-semicarbazide 、 zinc(II) acetate dihydrate 以 甲醇 为溶剂， 反应 240.5h， 以70%的产率得到
  参考文献：
  名称：

  Manganese(II) and zinc(II) complexes of 4-phenyl(2-methoxybenzoyl)-3-thiosemicarbazide: Synthesis, spectral, structural characterization, thermal behavior and DFT study

  摘要：

  The ligand 4-phenyl(2-methoxybenzoyl)-3-thiosemicarbazide (Hpmt), forms isostructural [Mn(pmt)(2)(o-phen)] (1) and [Zn(pmt)(2)(o-phen)] (2) complexes containing o-phen as coligand which have been characterized by analytical, spectroscopic (IR, UV-Vis, NMR), magnetic susceptibility, TGA and single crystal X-ray data. Both complexes crystallize in monoclinic systems with the space group P2/n. The complexes have distorted octahedral geometry around the metal center. The ligand in the complexes is coordinated through the deprotonated hydrazinic nitrogen and carbonyl oxygen. The hydrazinic nitrogen coordinates with a shorter M-N distance than the o-phen nitrogen and bond lengths in the chelate ring systems are intermediate between single and double bond distances, suggesting considerable delocalization of charge. There is a good agreement between the geometrical parameters obtained by X-ray crystallography to those generated by DFT method. The thermal degradations of complexes 1 and 2 have been investigated by thermogravimetric analyses which indicate that the final residues left are Mn(NCO)(2) and Zn(NCSNH)(2-) The small HOMO-LUMO energy gap suggests low excitation energy for the complexes. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.02.029