(tri-o-tolylphosphine)(benz-1,3-imidazoline-2-thione)copper(I)bromide | 137708-60-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: (tri-o-tolylphosphine)(benz-1,3-imidazoline-2-thione)copper(I)bromide
• CAS: 137708-60-2
• 化学式: C₂₈H₂₇BrCuN₂PS
• 分子量: 598.026
• InChiKey: JOLOGKAIZUICPC-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  7.44
• 重原子数：
  34.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  31.58
• 氢给体数：
  2.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  1H-苯并咪唑-2-硫醇 、 三(邻甲基苯基)磷 、 {Cu(tri-o-tolylphosphine)Br}4 以 甲醇 、 乙腈 为溶剂， 生成 (tri-o-tolylphosphine)(benz-1,3-imidazoline-2-thione)copper(I)bromide
  参考文献：
  名称：

  Synthesis and photolysis of a new series of Cu(I) complexes with tri-o-tolylphosphine and heterocyclic thiones as ligands. The crystal structure of (thiazolidine-2-thione)(tri-o-tolylphosphine)copper(I)bromide

  摘要：

  Reactions of [Cu(totp)Br]4 (totp = tri-omicron-tolyl-phosphine) with heterocyclic thiones (L) (L = pyridine-2-thione (py2SH), pyrimidine-2-thione (pymtH), 1.3-thiazolidine-2-thione (tzdtH), 1-methyl-1,3-imidazoline-2-thione (meimtH), benz-1,3-imidazoline-2-thione (bzimtH2) and quinoline-2-thione (qntH) afford mononuclear complexes of the general formula [Cu(totp)(L)Br]. The complexes have been characterized by elemental analyses and their IR, UV-Vis and H-1 NMR spectroscopic data. The photolysis in chloroform solutions of these complexes has also been investigated. A single-crystal X-ray diffraction study was carried out on the tzdtH complex [Cu(totp)(tzdtH)Br]. The pale yellow compound crystallizes in the triclinic space group P1BAR with a = 9.4672(7), b = 10.9818(8), c = 14.293(1) angstrom, alpha = 93.059(2), beta = 67.912(2), gamma = 118.208(2)-degrees, D(calc) = 1.570 Mg m-3, V = 1199.23(9) angstrom 3 and Z = 2. The complex exhibits an approximate trigonal planar CuSPBr core with Cu-S 2.290(1), Cu-P 2.256(1) and Cu-Br 2.413(0) angstrom. The actual structural type appears to depend upon the identity of the phosphine ligand which has a decreased flexibility because of the steric demands of the ortho positioned methyl groups.

  DOI：

  10.1016/s0020-1693(00)85421-3