[Ni(1,4-benzenedicarboxylate)(2,2'-bipyridine)(H2O)] | 757190-87-7

• 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: [Ni(1,4-benzenedicarboxylate)(2,2'-bipyridine)(H2O)]
• CAS: 757190-87-7
• 化学式: C₁₈H₁₄N₂NiO₅
• 分子量: 397.01
• InChiKey: QGIWZPHUNYEANX-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.27
• 重原子数：
  26.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  137.54
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  [Ni(1,4-benzenedicarboxylate)(2,2'-bipyridine)(H2O)] 以 neat (no solvent) 为溶剂， 生成 nickel(II) oxide
  参考文献：
  名称：

  A Chain of Changes:  Influence of Noncovalent Interactions on the One-Dimensional Structures of Nickel(II) Dicarboxylate Coordination Polymers with Chelating Aromatic Amine Ligands

  摘要：

  Five one-dimensional coordination polymers, Ni(BDC)(1,10-phen) (1), Ni(BDC)(2,2'-bipy).0.75H(2)BDC (2), Ni(BDC)(1,10-phen)(H2O) (3), Ni(BDC)(1,10-phen)(H2O).0.5H(2)BDC (4) and Ni(BDC)(2,2'-bipy)(H20) (5) [where BDC = 1,4-benzenedicarboxylate, 2,2-bipy = 2,2'-bipyridine, and 1,10-phen = 1,10-phenanthroline] that have the same topology but markedly different geometry and packing of the chains have been synthesized by hydrothermal reactions. The results of variations of synthesis conditions and substitutions of 1, 10-phenanthroline with 2,2'-bipyridine indicate that incorporation of the coordinating water molecule, which affects the degree of bending of the chain, is primarily influenced by the amine ligand size, suggesting a substantial structural role of aromatic-aromatic interactions and amine ligand steric effects. The incorporation of the guest H2BDC molecules was found to be favored by lower pH conditions. Crystal data: 1, monoclinic, space group P2(1)/n, a = 9.5589(6) Angstrom, b = 12.6776(8) Angstrom, c = 13.5121(9) Angstrom,beta = 95.437(1)degrees, Z = 4; 2, monoclinic, space group P2(1)/c, a = 20.532(3) Angstrom, b = 21.505(3) Angstrom, c = 18.872(3) Angstrom, beta = 93.86(1)degrees, Z = 16; 3, triclinic, space group P1, a = 8.618(3) Angstrom, b = 10.058(4) Angstrom, c = 11.353(4) Angstrom, alpha = 115.31 (1)degrees, beta = 92.33(1)degrees, gamma= 94.03(1)degrees, Z = 2; 4, triclinic, space group P1, a = 9.7682(12) Angstrom, b = 10.6490(13) Angstrom, c = 11.2468(14)Angstrom, alpha 76.685(2)degrees, beta = 65.309(2)', gamma = 85.612(2)', Z = 2; 5, monoclinic, space group P2(1)/c, a = 13.9683(9) Angstrom, b = 17.4489(11) Angstrom, c = 13.7737(9) Angstrom, beta = 99.12(1)degrees, Z = 8.

  DOI：

  10.1021/ic049341u
• 作为产物：
  描述：

  4,4'-联吡啶 、 nickel(II) chloride hexahydrate 、 对苯二甲酸 、 水 在 KOH 作用下， 以 水 为溶剂， 以69%的产率得到[Ni(1,4-benzenedicarboxylate)(2,2'-bipyridine)(H2O)]
  参考文献：
  名称：

  A Chain of Changes:  Influence of Noncovalent Interactions on the One-Dimensional Structures of Nickel(II) Dicarboxylate Coordination Polymers with Chelating Aromatic Amine Ligands

  摘要：

  Five one-dimensional coordination polymers, Ni(BDC)(1,10-phen) (1), Ni(BDC)(2,2'-bipy).0.75H(2)BDC (2), Ni(BDC)(1,10-phen)(H2O) (3), Ni(BDC)(1,10-phen)(H2O).0.5H(2)BDC (4) and Ni(BDC)(2,2'-bipy)(H20) (5) [where BDC = 1,4-benzenedicarboxylate, 2,2-bipy = 2,2'-bipyridine, and 1,10-phen = 1,10-phenanthroline] that have the same topology but markedly different geometry and packing of the chains have been synthesized by hydrothermal reactions. The results of variations of synthesis conditions and substitutions of 1, 10-phenanthroline with 2,2'-bipyridine indicate that incorporation of the coordinating water molecule, which affects the degree of bending of the chain, is primarily influenced by the amine ligand size, suggesting a substantial structural role of aromatic-aromatic interactions and amine ligand steric effects. The incorporation of the guest H2BDC molecules was found to be favored by lower pH conditions. Crystal data: 1, monoclinic, space group P2(1)/n, a = 9.5589(6) Angstrom, b = 12.6776(8) Angstrom, c = 13.5121(9) Angstrom,beta = 95.437(1)degrees, Z = 4; 2, monoclinic, space group P2(1)/c, a = 20.532(3) Angstrom, b = 21.505(3) Angstrom, c = 18.872(3) Angstrom, beta = 93.86(1)degrees, Z = 16; 3, triclinic, space group P1, a = 8.618(3) Angstrom, b = 10.058(4) Angstrom, c = 11.353(4) Angstrom, alpha = 115.31 (1)degrees, beta = 92.33(1)degrees, gamma= 94.03(1)degrees, Z = 2; 4, triclinic, space group P1, a = 9.7682(12) Angstrom, b = 10.6490(13) Angstrom, c = 11.2468(14)Angstrom, alpha 76.685(2)degrees, beta = 65.309(2)', gamma = 85.612(2)', Z = 2; 5, monoclinic, space group P2(1)/c, a = 13.9683(9) Angstrom, b = 17.4489(11) Angstrom, c = 13.7737(9) Angstrom, beta = 99.12(1)degrees, Z = 8.

  DOI：

  10.1021/ic049341u

文献信息

• Influence of the Reaction Temperature and pH on the Coordination Modes of the 1,4-Benzenedicarboxylate (BDC) Ligand:  A Case Study of the Ni^II(BDC)/2,2‘-Bipyridine System
  作者：Yong Bok Go、Xiqu Wang、Ekaterina V. Anokhina、Allan J. Jacobson

  DOI：10.1021/ic050644d

  日期：2005.11.1

  one-dimensional chain compound 5, which has two chelating 2,2'-bipy ligands. Crystal data: 2, triclinic, space group P, a = 7.4896(9) angstroms, b = 9.912(1) angstroms, c = 13.508(2) angstroms, alpha = 86.390(2) degrees , beta = 75.825(2) degrees, gamma = 79.612(2) degrees, Z = 2; 3, orthorhombic, space group Pbca, a = 9.626(2) angstroms, b = 17.980(3) angstroms, c = 25.131(5) angstroms, Z = 4; 5, orthorhombic

  三种新的Ni（BDC）/ 2,2'-Bipy化合物，Ni2（BDC）（HBDC）2（2,2'-Bipy）2（2），Ni3（BDC）3（2,2'-Bipy）2 （3）和Ni（BDC）（2,2-bipy）2.2 （5），以及先前报道的Ni（BDC）（2,2'-bipy）.0.75H2BDC（1）和Ni（BDC） ）（2,2'-bipy）（H2O）（4）[BDC = 1,4-苯二甲酸; 通过水热反应合成了2,2'-联吡啶= 2,2'-联吡啶]。对反应温度和pH值影响的系统研究得出了一系列具有不同组成和尺寸的化合物。多样化的产品种类说明了聚羧酸根芳族配体的化学结构对合成条件的显着敏感性。化合物1具有最低的pH值，该化合物具有包含来宾H2BDC分子的通道结构。客体H2BDC分子通过氢键连接并形成延伸链。在稍高的pH下，形成二聚分子化合物2，其每个镍原子和每个BDC配体具有更少数量的质子化的羧酸酯