[Cd(1,4-bis(triazol-1-ylmethyl)benzene)(S2O7)(H2O)]n | 713110-21-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 英文名称: [Cd(1,4-bis(triazol-1-ylmethyl)benzene)(S2O7)(H2O)]n
• CAS: 713110-21-5
• 化学式: C₁₂H₁₂N₆*Cd*H₂O*O₇S₂
• 分子量: 546.821
• InChiKey: WGCAQSNVBQNERB-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.94
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  216.55
• 氢给体数：
  0.0
• 氢受体数：
  13.0

反应信息

• 作为产物：
  描述：

  1,4-双((1H-1,2,4-三唑-1-基)甲基)苯 、 cadmium(II) sulfate*8/3H2O 以 水 为溶剂， 以60%的产率得到[Cd(1,4-bis(triazol-1-ylmethyl)benzene)(S2O7)(H2O)]n
  参考文献：
  名称：

  Hydrothermal Syntheses, Crystal Structures, and Characteristics of a Series of Cd−btx Coordination Polymers (btx = 1,4-Bis(triazol-1-ylmethyl)benzene)

  摘要：

  Four novel cadmium-btx (btx = 1,4-bis(triazol-1-ylmethyl)benzene) coordination polymers [Cd(btx)(2)(NO3)(2)](n) (1), [Cd(btx)(2)Cl-2](n) (2), [Cd(btx)(SO4)(H2O)(2)](n) (3), and [Cd(btx)(S2O7)(H2O)](n) (4) have been prepared by hydrothermal reaction (140 or 180 degreesC) and characterized. Both 1 and 2 have two-dimensional rhombohedral grid structures, 3 possesses a two-dimensional rectangular grid structure, and 4 displays a three-dimensional framework, which is formed by btx bridging parallel layers. To the author's best knowledge, polymer 4 is the first Cd(II) polymer in which the Cd(II) ion is eight-coordinated in a hexagonal bipyrimidal geometry. In addition, we studied the effects of temperature on the hydrothermal reaction system of btx and CdSO4 and found that different products can be obtained at different temperatures. Furthermore, polymer 3 possesses a very strong third-order NLO absorptive effect with an alpha(2) value of 1.15 x 10(-9) m W-1. Polymers 2-4 display strong fluorescent emissions in the solid state at room temperature. The DTA and TGA results of the four polymers are in agreement with the crystal structures.

  DOI：

  10.1021/ic0354670