[Cd(2-((benzoimidazolyl)methyl)-1H-tetrazole(-1H))(2-((benzoimidazolyl)methyl)-1H-tetrazole)Br] | 1253590-95-2

• 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: [Cd(2-((benzoimidazolyl)methyl)-1H-tetrazole(-1H))(2-((benzoimidazolyl)methyl)-1H-tetrazole)Br]
• CAS: 1253590-95-2
• 化学式: Br*C₉H₇N₆*C₉H₈N₆*Cd
• 分子量: 591.711
• InChiKey: CFLUNEFOIVTTQG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.17
• 重原子数：
  32.0
• 可旋转键数：
  4.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  142.87
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  2-((benzoimidazol-yl)methyl)-1H-tetrazole 、 cadmium(II) acetate dihydrate 、 potassium bromide 以 甲醇 、 水 为溶剂， 以55%的产率得到[Cd(2-((benzoimidazolyl)methyl)-1H-tetrazole(-1H))(2-((benzoimidazolyl)methyl)-1H-tetrazole)Br]
  参考文献：
  名称：

  Influence of the anion on the coordination mode of an unsymmetrical N-heterocyclic ligand in Cd(II) complexes: From discrete molecule to one- and two-dimensional structures

  摘要：

  Five new OD-2D Cd(II) complexes, [Cd-2(Hbimt)(2)I-4] (1), [Cd(bimt)(Hbimt)Br](n) (2), [Cd(Hbimt)Cl-2(H2O)](n) (3), {[Cd(Hbimt)(SO4)(H2O)(2)]center dot 1.5H(2)O}(n) (4) and [cd(Hbimt)(SCN)(2)](n) (5) (Hbimt = 2-((benzoimidazolyl)methyl)-1H-tetrazole) have been synthesized by the reactions of Hbimt with suitable cadmium salts. Employment of different anions can influence the coordination modes of the Hbimt ligand, and accordingly result in different structures ranging from 0D to infinite 1D and 2D networks. Complex 1 displays a dimeric structure in which two Cd(II) ions are bridged through two iodine atoms. Complex 2 was caused by deprotonation of the Hbimt ligand, resulting in a 1D helical chain. While in complexes 3 and 4, Hbimt acts as a bidentate bridging ligand which joins two Cd(II) ions, leading to 1D stair-like chains. Complex 5 exhibits a 2D network structure with infinite 1D [Cd-2(SCN)(2)](n) chains. The distinct structures of 1, 2,3,4 and 5 reveal that the anions and the versatile coordination modes of the ligand play an important role in the structures of the complexes. In addition, the luminescent properties of complexes 1-5 have been investigated in the solid state at room temperature. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.06.009