[Zn(1,3,5-tris(triazol-1-ylmethyl)-2,4,6-trimethylbenzene)(1,3,5-benzenetricarboxylate)(H2O)]n | 1204778-19-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [Zn(1,3,5-tris(triazol-1-ylmethyl)-2,4,6-trimethylbenzene)(1,3,5-benzenetricarboxylate)(H2O)]n
• CAS: 1204778-19-7
• 化学式: C₉H₄O₆*C₁₈H₂₁N₉*H₂O*Zn
• 分子量: 654.957
• InChiKey: KJKSGCSNERWKEE-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.18
• 重原子数：
  44.0
• 可旋转键数：
  9.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  241.19
• 氢给体数：
  1.0
• 氢受体数：
  14.0

反应信息

• 作为产物：
  描述：

  均苯三甲酸 、 1,3,5-tris(1,2,4-triazol-1-ylmethyl)-2,4,6-trimethylbenzene 、 zinc(II) nitrate hexahydrate 以 水 为溶剂， 以79%的产率得到[Zn(1,3,5-tris(triazol-1-ylmethyl)-2,4,6-trimethylbenzene)(1,3,5-benzenetricarboxylate)(H2O)]n
  参考文献：
  名称：

  Syntheses, structures and fluorescence properties of three new polymers based on a flexible tripodal ligand

  摘要：

  Three new polymers. namely, {[Cd(TTTMB)(bdic(2-))(H2O)] H2O}(n) (1). {[Cd(TTTMB)(Hbtrc(2-))(H2O)] 2H(2)O}(n) (2) and [Zn(TTMB)(Hbtrc(2-))(H2O)](n) (3) based on a flexible tripodal ligand 1,3,5-tris(triazol-1-ylmethyl)-2,4,6-trimethylbenzene (TTTMB) have been synthesized by choosing H(2)bdic and H(3)btrc as auxiliary ligands tinder hydrothermal reaction (H(2)bdic = 1,3-benzenedicarboxylic acid and H(3)btrc = 1,3,5-benzenetricarboxylic acid). The structures of the polymers were determined by single-crystal X-ray diffraction analyses, and the results reveal that 1 and 2 exhibits a two-dimensional (4,4) network. While the crystal structure of 3 shows one-dimensional zigzag chain. Additionally, the solid-state fluorescent properties of these three polymers and ligand TTTMB were investigated at room temperature (C) 2009 Elsevier B V All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.09.024