1,4-dimethylpyrimidin-1-ium

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 1,4-dimethylpyrimidin-1-ium
• 英文别名: 1,4-Dimethylpyrimidinium
• 化学式: C₆H₉N₂
• 分子量: 109.151
• InChiKey: ZAUHIOLKYPGMFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  16.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  4-甲基嘧啶 、 碘甲烷 反应 3.0h， 生成 3,4-dimethylpyrimidin-1-ium 、 1,4-dimethylpyrimidin-1-ium
  参考文献：
  名称：

  Improvement of the quadratic non-linear optical properties of pyrimidine chromophores by N-methylation and tungsten pentacarbonyl complexation

  摘要：

  In this contribution, we report the synthesis of two series of compounds: 4-(arylvinyl)-1-methylpyrimidinium derivatives and tungsten pentacarbonyl complexes of 4-(arylvinyl)pyrimidines. Their second order non-linear properties, measured by Electric-Field Induced Second Harmonic generation (EFISH) method, and their photophysical behavior were thoroughly investigated and compared to the corresponding 4-(arylvinyl) pyrimidines. A strong enhancement of the NLO response was observed upon methylation or complexation by W(CO)(5) of the pyrimidine ring. DFT theoretical calculations were performed to provide complementary insights on the structure-properties relationships in particular concerning the amplitude of the NLO response. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2014.09.028