[ZnCl2(3-pyridine aldehyde)2] | 58945-95-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [ZnCl2(3-pyridine aldehyde)2]
• 英文别名: zinc;pyridine-3-carbaldehyde;dichloride
• CAS: 58945-95-2
• 化学式: C₁₂H₁₀Cl₂N₂O₂Zn
• 分子量: 350.52
• InChiKey: MWUGHTPYFTUDDJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.21
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  59.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-吡啶甲醛 、 zinc(II) chloride dihydrate 以 甲醇 、 水 为溶剂， 以44%的产率得到[ZnCl2(3-pyridine aldehyde)2]
  参考文献：
  名称：

  AgI and ZnII complexes with possible application as NLO materials – Crystal structures and properties

  摘要：

  Four novel Ag-I-complexes with DL-mandelic acid (MA) (1), squaric acid (H(2)Sq) (2), 3-pyridin aldehyde (3PyA) (3) and 2-amino-8-hydroxyquinoline (2A8H) (4) as well as two Zn-II-ones with 3PyA (5) and 2A8H (6) are synthesized, isolated, spectroscopic and structural characterized by single crystal X-ray diffraction, UV-vis-NIR, and IR-spectroscopy. The experimental data of the complex (1) were compared with the analogous of the neutral MA. Quantum chemical calculations are carried out, and the electronic structures and optical properties of neutral MA and its anion, with a view to assign the vibrational properties of (1). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.10.008