2-methylimidazolinium picrate | 24690-70-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-methylimidazolinium picrate
• 英文别名: 2-methyl-1H-imidazole; picrate；2-Methyl-1H-imidazol; Picrat；2-Methylimidazolium picrate；2-methyl-1H-imidazol-3-ium;2,4,6-trinitrophenolate
• CAS: 24690-70-8
• 化学式: C₄H₆N₂*C₆H₃N₃O₇
• 分子量: 311.211
• InChiKey: LHXZNFRISVMFMV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.62
• 重原子数：
  22
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  190
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-甲基咪唑 、 苦味酸 以 甲醇 为溶剂， 反应 6.0h， 生成 2-methylimidazolinium picrate
  参考文献：
  名称：

  Spectral, thermal, structural, optical and antimicrobial activity studies on 2-methylimidazolinium picrate – An organic charge transfer complex

  摘要：

  An organic charge transfer (CT) complex, 2-methylimidazolinium picrate was grown by slow evaporation solution growth method at ambient temperature. While the stoichiometric ratio of the complex was confirmed by CHN analysis, its crystallinity was evident from the powder X-ray diffraction pattern. The absorption study of the complex shows a peak at 381 nm due to pi-pi* transition. The transmittance window and cut-off wavelength were ascertained by optical transmittance spectroscopic technique. The band gap energy of the complex was found to be 1.85 eV. The fluorescence spectrum of the complex shows a peak at 503 nm, which reveals that it exhibits green fluorescence emission. The thermogravimetry and differential thermal (TG-DTA) analyses indicated that the complex was thermally stable up to 110 degrees C. The TG-DTA study also confirmed the stoichiometric ratio and decomposition pattern of the complex. The low temperature differential scanning calorimetry (DSC) study shows thermal hysterses in the cooling and heating curves indicating the occurrence of first order phase transition in the complex. The various characteristic absorption bands and other chemical bonds were assigned through FTIR and polarized Raman spectroscopic studies. The different kinds of protons and carbons in the complex were confirmed by H-1 and C-13 NMR spectroscopic techniques. The second harmonic generation (SHG) efficiency of the complex was found to be twice than that of KDP. Single crystal X-ray structural study indicates that the complex crystallizes in monoclinic crystal system with C2/c space group. The antibacterial and antifungal activities of the complex indicate that it exhibits good antibacterial and antifungal activities. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.03.043