2,4-dichlorobenzylidene-2,4-dichloroaniline | 88450-65-1

• 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: 2,4-dichlorobenzylidene-2,4-dichloroaniline
• 英文别名: Benzenamine, 2,4-dichloro-N-[(2,4-dichlorophenyl)methylene]-；N,1-bis(2,4-dichlorophenyl)methanimine
• CAS: 88450-65-1
• 化学式: C₁₃H₇Cl₄N
• 分子量: 319.017
• InChiKey: RRFPPNUZXMNIBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  12.4
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  2,4-二氯苯胺 、 2,4-二氯苯甲醛 以 甲醇 为溶剂， 反应 0.5h， 生成 2,4-dichlorobenzylidene-2,4-dichloroaniline
  参考文献：
  名称：

  Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline

  摘要：

  The crystal structures of two Schiff base compounds, 2,6-dichlorobenzylidene-2,4-dichloroaniline (1) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2) have been determined from single-crystal X-ray diffraction and characterized by FT-IR and H-1 NMR spectroscopy. The electronic structures of compounds I and 2 in the gas phase were computed by the density functional theory (DFT) method. The obtained theoretical results were supported by the crystallographic data. In addition, theoretical configurations of the title compounds were relaxed and studied in terms of the combined analysis of HOMO-LUMO energy gap, total density of states (DOS), molecular electrostatic potential (MEP), NMR spectra and harmonic vibrational frequencies. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2014.10.099

文献信息

• Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline
  作者：Alireza Soltani、Fereshteh Ghari、Aliakbar Dehno Khalaji、E. Tazikeh Lemeski、Karla Fejfarova、Michal Dusek、Masoomeh Shikhi

  DOI：10.1016/j.saa.2014.10.099

  日期：2015.3

  The crystal structures of two Schiff base compounds, 2,6-dichlorobenzylidene-2,4-dichloroaniline (1) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2) have been determined from single-crystal X-ray diffraction and characterized by FT-IR and H-1 NMR spectroscopy. The electronic structures of compounds I and 2 in the gas phase were computed by the density functional theory (DFT) method. The obtained theoretical results were supported by the crystallographic data. In addition, theoretical configurations of the title compounds were relaxed and studied in terms of the combined analysis of HOMO-LUMO energy gap, total density of states (DOS), molecular electrostatic potential (MEP), NMR spectra and harmonic vibrational frequencies. (C) 2014 Elsevier B.V. All rights reserved.