(E)-1-((2-phenoxyphenylimino)methyl)naphthalen-2-ol | 1616366-82-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (E)-1-((2-phenoxyphenylimino)methyl)naphthalen-2-ol
• CAS: 1616366-82-5
• 化学式: C₂₃H₁₇NO₂
• 分子量: 339.393
• InChiKey: SKVFKZDICRAOPZ-LFVJCYFKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.09
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  41.82
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  氯仿 、 (E)-1-((2-phenoxyphenylimino)methyl)naphthalen-2-ol 、 copper(II) acetate monohydrate 以 乙醇 、 丙醇 为溶剂， 反应 4.0h， 以64%的产率得到bis{(E)-1-[(2-phenoxyphenylimino)methyl]naphthalene-2-ol}copper(II) chloroform
  参考文献：
  名称：

  Crystal structure, spectroscopic properties and DFT studies on copper (II) complex of bis{(E)-1-[(2-phenoxyphenylimino)methyl]naphthalene-2-ol}chloroform solvate

  摘要：

  Copper (II) complex of the title Schiff base compound was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 2-phenoxyaniline. The complex has been characterized by FT-IR, and X-ray single-crystal techniques. The molecular geometry, vibrational frequencies values of the compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the LANL2DZ basis set and compared with the experimental data. The calculated results show that the optimized geometry is compatible with the crystal structure and the theoretical vibrational frequencies are in good agreement with the experimental values. The energetic behavior of the compound in solvent media has been examined using B3LYP method with the LANL2DZ basis set by applying the polarizable continuum model (PCM). In addition, frontier molecular orbital analysis (HOMO-LUMO), natural bond orbital analysis (NBO) and non-linear optical (NLO) properties of the compound were investigated using same theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.05.025
• 作为产物：
  描述：

  2-羟基-1-萘甲醛 、 2-氨基二苯醚 以 乙醇 为溶剂， 反应 2.0h， 以68%的产率得到(E)-1-((2-phenoxyphenylimino)methyl)naphthalen-2-ol
  参考文献：
  名称：

  Crystal structure, spectroscopic properties and DFT studies on copper (II) complex of bis{(E)-1-[(2-phenoxyphenylimino)methyl]naphthalene-2-ol}chloroform solvate

  摘要：

  Copper (II) complex of the title Schiff base compound was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 2-phenoxyaniline. The complex has been characterized by FT-IR, and X-ray single-crystal techniques. The molecular geometry, vibrational frequencies values of the compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the LANL2DZ basis set and compared with the experimental data. The calculated results show that the optimized geometry is compatible with the crystal structure and the theoretical vibrational frequencies are in good agreement with the experimental values. The energetic behavior of the compound in solvent media has been examined using B3LYP method with the LANL2DZ basis set by applying the polarizable continuum model (PCM). In addition, frontier molecular orbital analysis (HOMO-LUMO), natural bond orbital analysis (NBO) and non-linear optical (NLO) properties of the compound were investigated using same theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.05.025