1-(4-methoxyphenyl)-4,5-diphenyl-2-styryl-1H-imidazole | 1354647-57-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(4-methoxyphenyl)-4,5-diphenyl-2-styryl-1H-imidazole
• 英文别名: 1-(4-Methoxyphenyl)-4,5-diphenyl-2-(2-phenylethenyl)imidazole
• CAS: 1354647-57-6
• 化学式: C₃₀H₂₄N₂O
• 分子量: 428.533
• InChiKey: LGQSSXWVHSZCGE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  27
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  甲氧苯胺 、 肉桂醛 、 联苯甲酰 在 ammonium acetate 作用下， 以 乙醇 为溶剂， 反应 24.0h， 以55%的产率得到1-(4-methoxyphenyl)-4,5-diphenyl-2-styryl-1H-imidazole
  参考文献：
  名称：

  Optical properties of organic nonlinear optical crystal—A combined experimental and theoretical study

  摘要：

  The optical properties of the synthesized imidazole derivative, 1-(4-methoxyphenyl)-4,5-diphenyl-2-styryl-1H-imidazole, has been studied both experimentally and theoretically. Fluorescence enhancement have been found in the presence of transition metal ions and this may result from the suppression of radiationless transitions from the n-pi* state in the chernosensors. Quantum chemical calculations of heat of formation, optimized geometry, NLO, HOMO-LUMO, MEP and NBO analysis of 1-(4-methoxyphenyl)-4,5-diphenyl-2-styryl-1H-imidazole (mpclsi) have been carried out by using density functional theory (DFT/B3LYP) method with 6-31G(d,p) as basis set. This chromophore possess more appropriate ratio of off-diagonal versus diagonal beta tensorial component (r = beta(xyy)/beta(xxx) = -0.002) which reflects the inplane non-linearity anisotropy. Since they have largest mu beta(0) value, the reported imiclazole can be used as potential NLO material. The solvent effect on the absorption and fluorescence has been analyzed simultaneously. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.09.067