Cu(2-thioxohexamethyleneimine)2(PPh3)Br | 135966-75-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 英文名称: Cu(2-thioxohexamethyleneimine)2(PPh3)Br
• CAS: 135966-75-5
• 化学式: C₃₀H₃₇BrCuN₂PS₂
• 分子量: 664.193
• InChiKey: DURZSKLJCXOCKX-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  7.24
• 重原子数：
  37.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  24.06
• 氢给体数：
  2.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  ε-硫代己内酰胺 、 copper(I) bromide 在 triphenyl phosphine 作用下， 以 甲醇 、 甲苯 为溶剂， 生成 Cu(2-thioxohexamethyleneimine)2(PPh3)Br
  参考文献：
  名称：

  New class of Cu(I) complexes with 2-thioxohexamethyleneimine (tclH) and Group VA donors. Crystal structure of [Cu(tclH)2(AsPh3)Br]

  摘要：

  A new class of mixed ligand complexes, of copper(I) hexamethyleneimine-2-thione (omega-thiocaprolactam, tclH) with triphenylphosphine and triphenylarsine is synthesized and characterized. The complexes may be formulated as [Cu(tclH)2(EPh3)X], where E = P or As; X = Cl, Br or I. The arsine complexes express a remarkable photostability compared to their phosphine counterparts. Moreover, they do not react with stoichiometric amounts of pyridine which, in the case of the phosphine complexes displaces the thione ligands coordinated to copper. Furthermore, the crystal structure of the complex [Cu(tclH)2(AsPh3)Br], which is also discussed is the first one to present a mixed ligand arsine-thione copper(I) complex. The compound crystallizes in the P2(1)/n space group, with a = 18.704(1), b = 10.855(1), c = 15.593(1) angstrom and beta = 92.70(1)-degrees. A distorted tetrahedral environment around copper is present, with the two Cu-S bonds almost equivalent (2.310(1) and 2.315(1) angstrom). The Cu-As bond distance is equal to 2.371(1) angstrom and the Cu-Br bond length is 2.605(1) angstrom.

  DOI：

  10.1016/s0020-1693(00)86819-x