[ZnCl(3-tetrazolyl-6-methyl-5-(4-pyridyl)-2-pyridone)](n) | 1421320-44-6

• 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: [ZnCl(3-tetrazolyl-6-methyl-5-(4-pyridyl)-2-pyridone)](n)
• CAS: 1421320-44-6
• 化学式: C₁₂H₉N₆O*Cl*Zn
• 分子量: 354.086
• InChiKey: NFFUQPNPEIUTBG-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.44
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  98.52
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  zinc(II) chloride 、 米力农 、 sodium azide 以 水 为溶剂， 反应 24.0h， 以87.2%的产率得到[ZnCl(3-tetrazolyl-6-methyl-5-(4-pyridyl)-2-pyridone)](n)
  参考文献：
  名称：

  In Situ Synthesis and Ferroelectric, SHG Response, and Luminescent Properties of a Novel 3D Acentric Zinc Coordination Polymer

  摘要：

  The 3D acentric metal-organic framework (MOF) of [Zn(Mitz)Cl](n) [1; Mitz = 3-tetrazolyl-6-methyl-5-(4-pyridyl)-2-pyridone] was obtained from in situ [2 + 3] cycloaddition reactions of milrinone [=3-cyano-6-methyl-5-(4-pyridyl)-2-pyridone] with sodium azide in the presence of ZnCl2 as the Lewis acid. The compound is a typical ferroelectric material with an electric hysteresis loop showing a remnant polarization (P-r) of ca. 0.21 mu C/cm(2) and a coercive field (E-c) of 2600 V/cm. Powdered samples of 1 display strong second-harmonic-generation responses of similar to 2 times larger than that of KH2PO4. Photo luminescent study show that complex 1 and the milrinone ligand exhibit maximal emission peaks at around 409 and 401 nm, respectively, in the solid state at room temperature.

  DOI：

  10.1021/ic302411r