bis(quinoline-2-carboxylte)diaquacadmium(II) | 1346423-45-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: bis(quinoline-2-carboxylte)diaquacadmium(II)
• 英文别名: bis(quinaldate)diaquacadmium(II)
• CAS: 1346423-45-7
• 化学式: C₂₀H₁₆CdN₂O₆
• 分子量: 492.767
• InChiKey: JHDHLXNYYIKRJE-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  bis(quinoline-2-carboxylte)diaquacadmium(II) 、 二甲基亚砜 以 二甲基亚砜 为溶剂， 以50%的产率得到bis(quinoline-2-carboxylte)bis(dimethylsulfoxide-O)cadmium(II)
  参考文献：
  名称：

  Preparation, structural, spectroscopic, thermal and DFT characterization of cadmium(II) complexes with quinaldic acid

  摘要：

  Cadmium(II) complex with quinaldic acid (quinH), [Cd(quin)(2)(H2O)(2)] (1), was prepared by the reaction of cadmium(II) acetate and quinaldic acid in water-ethanol mixture, while another cadmium(II) complex, [Cd(quin)(2)(DMSO)(2)] (2), was prepared by the recrystallization of 1 in DMSO. Both complexes were characterized by IR spectroscopy and TGA/DTA methods. The crystal structure of 2 was determined by X-ray structure diffraction analysis. Cadmium(II) ion is octahedrally coordinated by two N,O-bidentate quinaldate ligands in equatorial and by two DMSO molecules in axial positions. Only weak intermolecular C-H center dot center dot center dot O hydrogen bonds and pi-pi stacking interactions as packing forces are present in the crystal structure of 2. The theoretical investigations included geometry optimizations of both complexes at DFT level (B3LYP and mPW1PW91 functionals) and calculations of vibrational frequencies. Calculated and experimental IR spectra were compared and characteristic bands assigned. The electronic properties of the complexes were investigated by the NBO analysis. Thermogravimetric studies showed the initial loss of two coordinated water molecules in 1 and of DMSO in 2 and then complete decomposition of quinaldate ligands for both 1 and 2. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.08.050
• 作为产物：
  描述：

  喹哪啶酸 、 水 、 cadmium(II) acetate dihydrate 以 乙醇 为溶剂， 以50%的产率得到bis(quinoline-2-carboxylte)diaquacadmium(II)
  参考文献：
  名称：

  Preparation, structural, spectroscopic, thermal and DFT characterization of cadmium(II) complexes with quinaldic acid

  摘要：

  Cadmium(II) complex with quinaldic acid (quinH), [Cd(quin)(2)(H2O)(2)] (1), was prepared by the reaction of cadmium(II) acetate and quinaldic acid in water-ethanol mixture, while another cadmium(II) complex, [Cd(quin)(2)(DMSO)(2)] (2), was prepared by the recrystallization of 1 in DMSO. Both complexes were characterized by IR spectroscopy and TGA/DTA methods. The crystal structure of 2 was determined by X-ray structure diffraction analysis. Cadmium(II) ion is octahedrally coordinated by two N,O-bidentate quinaldate ligands in equatorial and by two DMSO molecules in axial positions. Only weak intermolecular C-H center dot center dot center dot O hydrogen bonds and pi-pi stacking interactions as packing forces are present in the crystal structure of 2. The theoretical investigations included geometry optimizations of both complexes at DFT level (B3LYP and mPW1PW91 functionals) and calculations of vibrational frequencies. Calculated and experimental IR spectra were compared and characteristic bands assigned. The electronic properties of the complexes were investigated by the NBO analysis. Thermogravimetric studies showed the initial loss of two coordinated water molecules in 1 and of DMSO in 2 and then complete decomposition of quinaldate ligands for both 1 and 2. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.08.050