4-chlorobenzenethiolate;N,N-diethylcarbamodithioate;nickel(2+) | 227005-35-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-chlorobenzenethiolate;N,N-diethylcarbamodithioate;nickel(2+)
• CAS: 227005-35-8
• 化学式: C₂₂H₂₈Cl₂N₂Ni₂S₆
• 分子量: 701.16
• InChiKey: LPLUTXRDJRCAMP-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  6.81
• 重原子数：
  34.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  Ni(diethyldithiocarbamate)(PPh3)Cl 、 4-氯苯硫酚 在 Et₃N 作用下， 以 甲苯 为溶剂， 以81%的产率得到4-chlorobenzenethiolate;N,N-diethylcarbamodithioate;nickel(2+)
  参考文献：
  名称：

  Synthesis and characterisation of mono- and dinuclear diethyldithiocarbamatonickel(II) organochalcogenide complexes

  摘要：

  The reaction of Ni(dtc)(PR3)Cl (dtc=diethyldithiocarbamate, R=Ph or Bu) with HSC6H4Cl-4 or HSCH2C6H4Cl-4 and Et3N gave two types of complex. For PPh3, the products were [Ni(dtc)(mu-SC6H4Cl-4)](2) (1) and [Ni(dtc)(mu-SCH2C6H4Cl-4)](2) (2); whilst PBu3 gave Ni(dtc)(PBu3)(SC6H4Cl-4) (3). The structure of freshly prepared 3 was determined to be monomeric, as indicated by X-ray diffraction studies. However, at room temperature in solution, 3 was observed to slowly convert to 1. Structural identification of 1 and 2 and similar dimers, and structural identification of 3 and analogous monomers, were investigated by mass spectrometry. Electron impact mass spectrometry (EIMS) failed to confirm the proposed structures due to extensive decomposition in the mass spectrometer. In the electron impact (EI) mode, all complexes invariably decomposed to Ni(dtc),; on the other hand, fast atom bombardment (FAB) ionisation gave the expected molecular ions for all compounds. (C) 1999 Elsevier Science Ireland Ltd. AII rights reserved.

  DOI：

  10.1016/s0277-5387(98)00400-8