[Cu2(cyclohexanespiro-5-(2,4-dithiohydantoin(-H))2] | 1257983-87-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: [Cu2(cyclohexanespiro-5-(2,4-dithiohydantoin(-H))2]
• CAS: 1257983-87-1
• 化学式: C₁₆H₂₂Cu₂N₄S₄
• 分子量: 525.733
• InChiKey: WBFGUKMERIVJQG-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：

  5,5-pentamethylene-2,4-dithiohydantoin 、 copper(II) acetate monohydrate 以 甲醇 为溶剂， 以82%的产率得到[Cu2(cyclohexanespiro-5-(2,4-dithiohydantoin(-H))2]
  参考文献：
  名称：

  Spectroscopic aspects of the coordination modes of 2,4-dithiohydantoins: Experimental and theoretical study on copper and nickel complexes of cyclohexanespiro-5-(2,4-dithiohydantoin)

  摘要：

  The complexation of cyclohexanespiro-5-(2,4-dithiohydantoin), L, with copper and nickel was studied by means of experimental and theoretical methods. The Cu(I) and Ni(II) complexes were synthesized and characterized using (13)C CPMAS NMR, IR and FAB-MS. Reduction of Cu(II) ions and the formation of Cu(I) complexes with dithiohydantoin was proved. Various coordination modes were investigated on the basis of calculated (DFT-GIAO) shielding constants of the free ligand and model structures of the complexes. General trends in the changes of spectroscopic parameters (NMR chemical shifts, vibrational modes) upon different types of coordination were outlined. Dimeric structures for the Cu(I) and Ni(II) complexes were proposed in which the ligands were coordinated in N3(Lambda)S4- and N3(Lambda)S2-bridging ways, respectively, acting as monoanions. The results demonstrate that the combined experimental ((13)C CPMAS NMR, IR) and theoretical (DFT) approach can be used to characterize the molecular structure of solid complexes for which crystallographic data are not available. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.07.050