[Ba2(5-chlorothiophene-2-carboxylate)4(1,10-phenanthroline)2(H2O)4] | 1594135-10-0

• 英文名称: [Ba2(5-chlorothiophene-2-carboxylate)4(1,10-phenanthroline)2(H2O)4]
• 英文别名: [Ba₂(5-chlorothiophene-2-carboxylate)₄(1,10-phenanthroline)₂(H₂O)₄]
• CAS: 1594135-10-0
• 化学式: C₄₄H₃₂Ba₂Cl₄N₄O₁₂S₄
• 分子量: 1353.49
• InChiKey: OPWYDVSZASXSPY-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  2-氯噻吩-5-甲酸 、 1,10-菲罗啉 、 水 、 barium carbonate 以 甲醇 为溶剂， 反应 8.0h， 以76%的产率得到[Ba2(5-chlorothiophene-2-carboxylate)4(1,10-phenanthroline)2(H2O)4]
  参考文献：
  名称：

  Mixed-ligand complexes of Ca(II), Ba(II), Mn(II) and Pd(II) with 1,10-phenanthroline and 5-chloro thiophene 2-carboxylic acid ligands: Role of hybrid carboxylate–water clusters and ligands of crystallisation in building up of supramolecular architectures

  摘要：

  New mixed-ligand complexes, [M-2(5-TPC)(4)(PHEN)(2)(H2O)(4)] M = Ca (1), Ba (2), [Mn (PHEN)(Cl)(H2O)] (5-TPC)(5-TPCH)center dot(H2O)(2) (3), [Pd (PHEN)(2)] (5-TPC)(2)(5-TPCH)(2) (4) [where 5-TPC = 5-chloro thiophene 2-carboxylate, 5-TPCH = 5-chloro thiophene 2-carboxylic acid, PHEN = 1,10-phenenanthroline] have been synthesized and characterized by FT-IR, TGA and elemental analysis. X-ray diffraction analysis reveals that the complexes (1) and (2) are binuclear and isomorphous. The Ca2+ and Ba2+ ions in (1 and 2) respectively are surrounded by eight oxygen atoms in a distorted square-antiprismatic geometry. Remarkably, the increase in metal ion size from Ca2+ to Ba2+ did not affect the overall structural features. Complexes (3) and (4) are monomeric and they belong to a class of organic inorganic hybrid materials. The coordinated water molecules in complexes (1-3) play a major role in building up of supramolecular architectures. Interestingly the O-H center dot center dot center dot O interactions make a four-membered [(H2O)(2)O-2] ring in (1 and 2) and they form six-membered [(H2O)(4)O-2] ring in (3) with chair conformation. Structure (3) has a combination of O-H center dot center dot center dot O and O-H center dot center dot center dot Cl interactions inbetween the coordinated and uncoordinated water molecule as well as the coordinated halide ion in the formation of supramolecular skeleton. These discrete water-carboxylate hybrid rings play a major role in stabilization of crystal structure. In (4) the cationic [Pd (PHEN)(2)](2+) centres are linked by two 5-TPC anions and this generates helical chains forming a double helix like structure. (C) 2014 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2014.01.053