(Z)-1-((5,6,7,8-tetrahydronaphthalen-1-ylamino)methylene)naphthalen-2(1H)-one | 1438182-74-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (Z)-1-((5,6,7,8-tetrahydronaphthalen-1-ylamino)methylene)naphthalen-2(1H)-one
• CAS: 1438182-74-1
• 化学式: C₂₁H₁₉NO
• 分子量: 301.388
• InChiKey: RNQTWUJZHOHZSJ-RGEXLXHISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.61
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  29.1
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  1-氨基四氢化萘 、 2-羟基-1-萘甲醛 以 乙醇 为溶剂， 反应 3.0h， 以78%的产率得到(Z)-1-((5,6,7,8-tetrahydronaphthalen-1-ylamino)methylene)naphthalen-2(1H)-one
  参考文献：
  名称：

  Synthesis, spectroscopic characterization and computational studies of (Z)-1-((5,6,7,8-tetrahydronaphthalen-1-ylamino)methylene)naphthalen-2(1H)-one

  摘要：

  The Schiff base compound (Z)-1-((5,6,7,8-tetrahydronaphthalen-1-ylamino)methylene)naphthalen-2(1H)-one has been synthesized and characterized by IR, UV-Vis and single-crystal X-ray diffraction. The title compound exist as NH tautomeric form in solid state. Molecular geometry and vibrational frequencies of the compound in the ground state have been calculated using the density functional method (DFT) with 6-31G(d,p) basis set and compared with the experimental data. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies are in good agreement with the experimental values. In calculation of electronic absorption spectra, TD-DFT calculations were carried out in the both gas and solution phases. The energetic behavior of the compound in solvent media has been examined using B3LYP method with the 6-31G(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of the compound decreases with increasing polarity of the solvent. Besides, molecular electrostatic potential (MEP), non-linear optical (NLO) properties of the compound were investigated using theoretical calculations. (c) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.03.057