[CdCl(N,N-bis(2-hydroxyethyl)glycine(-1H))]*H2O | 60245-55-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [CdCl(N,N-bis(2-hydroxyethyl)glycine(-1H))]*H2O
• 英文别名: [CdCl(bicinate(1-))]*H2O
• CAS: 60245-55-8；1269638-47-2
• 化学式: C₆H₁₂NO₄*Cd*Cl*H₂O
• 分子量: 328.044
• InChiKey: QNNJNYLZVTWVAB-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -6.8
• 重原子数：
  14.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  115.33
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 [CdCl(N,N-bis(2-hydroxyethyl)glycine(-1H))]*H2O 、 sodium chloride 以 甲醇 为溶剂， 以30%的产率得到[CdNaCl2(N,N-bis(2-hydroxyethyl)glycine(-1H))(methanol)]*0.5(methanol)
  参考文献：
  名称：

  One-dimensional cadmium(II)/bicinate(−1) complexes : The role of the alkali metal ion used in the reaction medium

  摘要：

  The initial employment of N,N-bis(2-hydroxyethyl)glycine (bicine; bicH(3)) in CdCl2 chemistry is reported, and the syntheses, IR spectra and crystal structures of the 1D coordination polymers [CdCl(bicH(2))](n)center dot nH(2)O (1 center dot H2O) and [CdNaCl2(bicH(2))(MeOH)](n) (2) are described. The identity of the products depends on the solvent, the reaction temperature and the alkali metal ion of the base used. The structure of 1 center dot H2O consists of zig-zag chains. The 7-coordinate Cd-II atoms are bridged by carboxylate groups of the 2.21111 (Harris notation) bicH(2)(-) ligand. The coordination geometry of the metal center can be either described as a very distorted pentagonal bipyramidal or as a distorted capped octahedral. In the structure of 2 the Cd-II atoms form an almost linear chain with neighboring Na-I atoms on opposite sites of the chain. Every pair of Cd-II atoms is linked by two chloro ligands and the two oxygen atoms of the bicinate carboxylate group. The Cd-II and Na-I atoms are bridged by one mu(2) carboxylate bicinate oxygen and one mu(3) chloro ligand. The 3.2(1.2)1(1)1(2)1(2)1(2) coordination mode of bicH(2)(-) is unprecedented. The CdCl4(O-carboxylate)(2) and Na(O-hydroxyl)(2)(O-carboxylate)(O-MeOH)NCl coordination spheres are octahedral and trigonal prismatic, respectively. IR data of the complexes are discussed in terms of the coordination modes of bicH(2)(-) and the known structures. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.11.003
• 作为产物：
  描述：

  N,N-二羟乙基甘氨酸 、 aqueous cadmium chloride 在 LiOH*H₂O 作用下， 以 甲醇 、 水 为溶剂， 以55%的产率得到[CdCl(N,N-bis(2-hydroxyethyl)glycine(-1H))]*H2O
  参考文献：
  名称：

  One-dimensional cadmium(II)/bicinate(−1) complexes : The role of the alkali metal ion used in the reaction medium

  摘要：

  The initial employment of N,N-bis(2-hydroxyethyl)glycine (bicine; bicH(3)) in CdCl2 chemistry is reported, and the syntheses, IR spectra and crystal structures of the 1D coordination polymers [CdCl(bicH(2))](n)center dot nH(2)O (1 center dot H2O) and [CdNaCl2(bicH(2))(MeOH)](n) (2) are described. The identity of the products depends on the solvent, the reaction temperature and the alkali metal ion of the base used. The structure of 1 center dot H2O consists of zig-zag chains. The 7-coordinate Cd-II atoms are bridged by carboxylate groups of the 2.21111 (Harris notation) bicH(2)(-) ligand. The coordination geometry of the metal center can be either described as a very distorted pentagonal bipyramidal or as a distorted capped octahedral. In the structure of 2 the Cd-II atoms form an almost linear chain with neighboring Na-I atoms on opposite sites of the chain. Every pair of Cd-II atoms is linked by two chloro ligands and the two oxygen atoms of the bicinate carboxylate group. The Cd-II and Na-I atoms are bridged by one mu(2) carboxylate bicinate oxygen and one mu(3) chloro ligand. The 3.2(1.2)1(1)1(2)1(2)1(2) coordination mode of bicH(2)(-) is unprecedented. The CdCl4(O-carboxylate)(2) and Na(O-hydroxyl)(2)(O-carboxylate)(O-MeOH)NCl coordination spheres are octahedral and trigonal prismatic, respectively. IR data of the complexes are discussed in terms of the coordination modes of bicH(2)(-) and the known structures. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.11.003