N-(1,3-diphenyl-4-benzylidene-5-pyrazolone)-salicylidene hydrazone | 860774-73-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: N-(1,3-diphenyl-4-benzylidene-5-pyrazolone)-salicylidene hydrazone
• CAS: 860774-73-8
• 化学式: C₂₉H₂₂N₄O₂
• 分子量: 458.519
• InChiKey: AXDTZFVHRYPCLL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.18
• 重原子数：
  35.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  77.29
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 N-(1,3-diphenyl-4-benzylidene-5-pyrazolone)-salicylidene hydrazone 、 zinc(II) acetate dihydrate 在 sodium hydroxide 作用下， 以 甲醇 、 乙醇 、 水 为溶剂， 生成 Zn(N-(1,3-diphenyl-4-benzylidene-5-pyrazolone)-salicylidene hydrazone(-1H))2*2(methanol)
  参考文献：
  名称：

  Study of fluorescence properties of several 4-acyl pyrazolone derivatives and their Zn (II) complexes

  摘要：

  Fluorescence properties of four 4-acyl pyrazolone derivatives (H2L1 = N-(1,3-diphenyl-4-propylene-5-pyrazolone)-salicylidene hydrazone (1), H2L2 = N-(1,3-diphenyl-4-ethylene-5-pyrazolone)-salicylidene hydrazone (2), H2L3 = N-(1,3-diphenyl-4-benzylidene-5-pyrazolone)-salicylidene hydrazone (3), H2L4 = N-(1,3-diphenyl-4-phenylethylene-5-pyrazolone)-salicylidene hydrazone (4), and their Zn (II) complexes: (Zn(H2L1)(2) (5), Zn(H2L2)(2)center dot 3CH(3)OH (6). Zn(H2L3)(2)center dot 2CH(3)OH (7), and Zn-4(H2L4)(4) (8)) were studied at room temperature. It was revealed that these compounds show different fluorescence properties both in the solid state and in solution. Density functional theory (DFT) calculations on ligands 1-4 were also performed to further understand their emission properties. The calculation results indicate that the energy gaps between the highest occupied molecular orbitals (HOMOs) and the lowest unoccupied molecular orbitals (LUMCs) of these ligands are in the following order 1 > 2 > 3. which is consistent with the redshift of the emission spectra. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2008.02.048