copper(1+);1-methyl-2-(methylsulfanylmethyl)benzimidazole;tetrafluoroborate | 308140-94-5

• 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: copper(1+);1-methyl-2-(methylsulfanylmethyl)benzimidazole;tetrafluoroborate
• CAS: 308140-94-5
• 化学式: BF₄*C₂₀H₂₄CuN₄S₂
• 分子量: 534.92
• InChiKey: HEVLRKQWKHQXLS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.17
• 重原子数：
  32
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  86.2
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  tetrakis(acetonitrile)copper(I)tetrafluoroborate 、 (9ci)-1-甲基-2-[(甲基硫代)甲基]-1H-苯并咪唑 以 丙酮 为溶剂， 以85%的产率得到copper(1+);1-methyl-2-(methylsulfanylmethyl)benzimidazole;tetrafluoroborate
  参考文献：
  名称：

  Crucial Role of Cu−S Bonding for Structural Changes Accompanying the Reversible Cu^I/Cu^II Transition in an Unrestrained Cu(N∧S)₂ Coordination Arrangement. An Experimental and DFT Study

  摘要：

  The structure of reversibly oxidizable [Cu(mmb)(2)](BF4) with 1-methyl-2-(methylthiomethyl)-1H-benzimidazole (mmb) as bidentate N,S-donor ligand has been determined and compared with that of the copper(II) species [Cu(mmb)(2)(eta (1)-ClO4)](ClO4). In the complex ions of the equilibrium [Cu-I(mmb)(2)](+) + ClO4- reversible arrow e(-) + [Cu-II(mmb)(2)(eta (1)-ClO4)](+) the almost linear N-Cu-N backbone is invariant whereas the bonds to the thioether sulfur centers and especially the changing S-Cu-S angle (145.18(5)degrees for the Cu-II Species, 109.33(3)degrees for the Cu-I form) reflect the metal oxidation state. In contrast to the perchlorate coordinating copper(II) species, [Cu-I(mmb)(2)](BF4) contains a cation with a very large vacant site at the metal center, resulting in elliptical channels within the crystal. DFT calculations on [Cu-I(mb)(2)](+), [Cu-II(mb)(2)](2+), and [Cu-II(mb)(2)(OClO3)](+) with mb = 2-methylthiomethyl-1H-benzimidazole confirm the essential role of the metal-sulfur bonds in responding to the reversible Cu-I/II electron transfer process, even in the absence of electronically stronger interacting thiolate sulfur centers or sophisticated oligodentate ligands.

  DOI：

  10.1021/ic000021u