N-(3-hydroxybenzylidene)4-bromoaniline | 1019854-17-1

• 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: N-(3-hydroxybenzylidene)4-bromoaniline
• CAS: 1019854-17-1
• 化学式: C₁₃H₁₀BrNO
• 分子量: 276.132
• InChiKey: BJGLOCJKTALVAI-OQLLNIDSSA-N

反应信息

• 作为产物：
  描述：

  间羟基苯甲醛 、 4-溴苯胺 以 乙醇 为溶剂， 反应 4.0h， 生成 N-(3-hydroxybenzylidene)4-bromoaniline
  参考文献：
  名称：

  Synthesis, structure, linear and third-order nonlinear optical behavior of N-(3-hydroxybenzalidene)4-bromoaniline

  摘要：

  N-(3-Hydroxybenzalidene)4-bromoaniline has been synthesized. Its crystal structure has been determined by X-ray diffraction analysis. To investigate microscopic third-order nonlinear optical (NLO) behavior of the title compound, we have computed both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (alpha) and second hyperpolarizabilities (gamma) at lambda = 825-1125 nm and 1050-1600 nm wavelength areas using time-dependent Hartree-Fock (TDHF) method. The one-photon absorption (OPA) characterization has been theoretically obtained by means of configuration interaction (CI) method. The maximum OPA wavelengths are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. According to ab-initio calculation results on (hyper)polarizabilities, the synthesized molecule exhibits second hyperpolarizabilities with non-zero values, and it might have microscopic third-order NLO behavior. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.07.030