(1E,2E)-1-(4-nitrobenzylidene)-2(biphenyl-4-y1methylidene)hydrazine | 1612153-20-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (1E,2E)-1-(4-nitrobenzylidene)-2(biphenyl-4-y1methylidene)hydrazine
• CAS: 1612153-20-4
• 化学式: C₂₀H₁₅N₃O₂
• 分子量: 329.358
• InChiKey: YJWGNMQICVRBIZ-NNFYUIBOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.71
• 重原子数：
  25.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  67.86
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4-phenylbenzylidene hydrazine 、 对硝基苯甲醛 生成 (1E,2E)-1-(4-nitrobenzylidene)-2(biphenyl-4-y1methylidene)hydrazine
  参考文献：
  名称：

  Synthesis, spectral, SHG efficiency and computational studies of some newly synthesized unsymmetrical azines of 4-biphenylcarboxaldehyde

  摘要：

  A series of novel unsymmetrical azines 2-8 are prepared and characterized by FT-IR, H-1, C-13 NMR, Mass and UV spectral studies. The Gaussian-03 B3LYP/6-311+G(d,p) calculations on these azines are used to evaluate the heat of formation of the different conformers, identify the stable conformation, to determine dipole moment (mu), polarizability (alpha(0)), first hyperpolarizability (ss(tot)), selected geometrical parameters, MEP surface, frontier molecular orbital energies (HOMO-LUMO) and their energy gap. The mu, alpha(0), ss(tot) values clearly depict that the unsymmetrical azine 8 is found to have a good NLO property compared to other azines 1-7. The SHG measurement of unsymmetrical azine 8 was performed by Kurtz and Perry powder method and the results indicated that the azine 8 is having comparable efficiency as that of potassium dihydrogen phosphate (KDP) crystal. The natural bond orbital (NBO) analysis of the unsymmetrical azines 2-8 are also made using B3LYP/6-31G(d,p) basis set. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2014.03.093