Cd(H2O)(1,3,5-benzenetricarboxylate)(4,4'-dipyridylamine(1+)) | 945831-55-0

• 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: Cd(H2O)(1,3,5-benzenetricarboxylate)(4,4'-dipyridylamine(1+))
• 英文别名: Cd(H2O)(BTC)(Hdpa)
• CAS: 945831-55-0
• 化学式: C₉H₃O₆*C₁₀H₁₀N₃*Cd*H₂O
• 分子量: 509.754
• InChiKey: QJSDDLJOCPNHRM-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.05
• 重原子数：
  30.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  194.28
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  Cd(H2O)(1,3,5-benzenetricarboxylate)(4,4'-dipyridylamine(1+)) 以 neat (no solvent, solid phase) 为溶剂， 生成 cadmium(II) oxide
  参考文献：
  名称：

  Luminescent zinc and cadmium complexes incorporating 1,3,5-benzenetricarboxylate and a protonated kinked organodiimine: From a hydrogen-bonded layer motif to thermally robust two-dimensional coordination polymers

  摘要：

  Hydrothermal treatment of zinc chloride, 1,3,5-benzenetricarboxylic acid (H3BTC), and 4,4'-dipyridylamine (dpa) afforded two different complexes depending on reaction conditions, which were characterized by single-crystal X-ray diffraction, infrared spectroscopy, and elemental analysis. Under acidic conditions, a discrete neutral molecular species with formulation [Zn(HBTC)(2)(Hdpa)(2)] (1) was isolated, which aggregates into two-dimensional hydrogen-bonded layers. Under more basic conditions, the two-dimensional layered coordination polymer [Zn(BTC)(Hdpa)] (2) is obtained, which manifests covalent linkage of [Zn(BTC)(Hdpa)] serpentine chain motifs into 3-connected undulating 4. 8(2) topology 2-D layers. Both 1 and 2 possess tetrahedral coordination at Zn. Use of cadmium nitrate in the synthesis resulted in [Cd(BTC)(H2O)(Hdpa)] (3), which displays a similar layer topology as 2 but with significant adjustments imparted by octahedral coordination at Cd. In all cases, supramolecular hydrogen bonding promoted by Hdpa ligands provide an important assistive structure-directing role. All materials display blue luminescence upon excitation with ultraviolet light, ascribed to intraligand transitions. Crystallographic data: 1: monoclinic, C2/c, a = 25.389(6)angstrom, b = 9.811(2)angstrom, c = 17.309(4) angstrom, and 128.957(3)degrees, 2: monoclinic, P2(1/c), a = 13.212(17)c, b 17.15(2) angstrom, c = 7.506(10)angstrom, and beta = 93.71(2)degrees, and 3: monoclinic, C2/c, a = 14.241(6) angstrom, b = 15.218(6) angstrom, c = 17.976(7) angstrom, and beta = 109.330(6)degrees. (c) 2007 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2007.04.010
• 作为产物：
  描述：

  4,4,-二吡啶胺 、 cadmium(II) nitrate tetrhydrate 、 均苯三甲酸 在 NaOH 作用下， 以 水 为溶剂， 以76%的产率得到Cd(H2O)(1,3,5-benzenetricarboxylate)(4,4'-dipyridylamine(1+))
  参考文献：
  名称：

  Luminescent zinc and cadmium complexes incorporating 1,3,5-benzenetricarboxylate and a protonated kinked organodiimine: From a hydrogen-bonded layer motif to thermally robust two-dimensional coordination polymers

  摘要：

  Hydrothermal treatment of zinc chloride, 1,3,5-benzenetricarboxylic acid (H3BTC), and 4,4'-dipyridylamine (dpa) afforded two different complexes depending on reaction conditions, which were characterized by single-crystal X-ray diffraction, infrared spectroscopy, and elemental analysis. Under acidic conditions, a discrete neutral molecular species with formulation [Zn(HBTC)(2)(Hdpa)(2)] (1) was isolated, which aggregates into two-dimensional hydrogen-bonded layers. Under more basic conditions, the two-dimensional layered coordination polymer [Zn(BTC)(Hdpa)] (2) is obtained, which manifests covalent linkage of [Zn(BTC)(Hdpa)] serpentine chain motifs into 3-connected undulating 4. 8(2) topology 2-D layers. Both 1 and 2 possess tetrahedral coordination at Zn. Use of cadmium nitrate in the synthesis resulted in [Cd(BTC)(H2O)(Hdpa)] (3), which displays a similar layer topology as 2 but with significant adjustments imparted by octahedral coordination at Cd. In all cases, supramolecular hydrogen bonding promoted by Hdpa ligands provide an important assistive structure-directing role. All materials display blue luminescence upon excitation with ultraviolet light, ascribed to intraligand transitions. Crystallographic data: 1: monoclinic, C2/c, a = 25.389(6)angstrom, b = 9.811(2)angstrom, c = 17.309(4) angstrom, and 128.957(3)degrees, 2: monoclinic, P2(1/c), a = 13.212(17)c, b 17.15(2) angstrom, c = 7.506(10)angstrom, and beta = 93.71(2)degrees, and 3: monoclinic, C2/c, a = 14.241(6) angstrom, b = 15.218(6) angstrom, c = 17.976(7) angstrom, and beta = 109.330(6)degrees. (c) 2007 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2007.04.010