(1-methyl-(2-methylthiomethyl)-1H-benzimidazole)Cu(3,5-di-tert-butyl-o-quinone) | 205314-29-0

• 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: (1-methyl-(2-methylthiomethyl)-1H-benzimidazole)Cu(3,5-di-tert-butyl-o-quinone)
• CAS: 205314-29-0
• 化学式: C₁₀H₁₂N₂S*C₁₄H₂₀O₂*Cu
• 分子量: 476.142
• InChiKey: VRSXDAURESYYMO-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  4.86
• 重原子数：
  30.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  63.94
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  3,5-二叔丁基邻苯醌 、 铜 、 (9ci)-1-甲基-2-[(甲基硫代)甲基]-1H-苯并咪唑 以 甲苯 为溶剂， 生成 (1-methyl-(2-methylthiomethyl)-1H-benzimidazole)Cu(3,5-di-tert-butyl-o-quinone)
  参考文献：
  名称：

  Copper complexes with non-innocent ligands: probing CuII/catecholato-CuI/o-semiquinonato redox isomer equilibria with EPR spectroscopy

  摘要：

  The temperature-dependent intramolecular metal/ligand electron transfer equilibrium (L)Cu-II(Q(2-))reversible arrow(L)Cu-I(Q(.-)) has been quantitatively analyzed by EPR as a function of the non-innocent o-quinonoid ligand Q and of the co-ligand L. Suitable co-ligands were 1-methyl-(2-methylthiomethyl)-1H-benzimidazole and 1-diphenylphosphino-2-dimethylaminoethane (dde) which can tolerate both copper oxidation states. EPR hyperfine data were extracted for a variety of alkyl- and methoxy-substituted o-semiquinones and their copper(l) complexes in solution. A close match of Q and Cu redox orbitals is essential for observing the redox isomer equilibrium which has been similarly reported for aminoxidase enzymes. Efforts to isolate the mixed-ligand compounds from solution failed due to coordination disproportionation. The new [Cu(dde)(2)](ClO4) was structurally characterized with comparable Cu-N and Cu-P distances of 2.24-2.27 Angstrom and a P-Cu-P angle of 142.41(5)degrees, the '2 + 2' coordination pattern could be reproduced by DFT calculations. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01081-2