N-(4-nitrophenyl)-2, 2-dibenzoylacetamide | 50717-66-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: N-(4-nitrophenyl)-2, 2-dibenzoylacetamide
• 英文别名: NPDBA；Dibenzoylessigsaeure-4-nitroanilid
• CAS: 50717-66-3
• 化学式: C₂₂H₁₆N₂O₅
• 分子量: 388.379
• InChiKey: BDPKVWQEHNMGNU-UHFFFAOYSA-N

反应信息

• 作为产物：
  描述：

  dibenzoyl acetic acid-N-carboxyethyl amide 、 4-硝基苯胺 以 甲苯 为溶剂， 反应 3.0h， 以65%的产率得到N-(4-nitrophenyl)-2, 2-dibenzoylacetamide
  参考文献：
  名称：

  Synthesis, structural, spectral (FT-IR, 1H and 13C NMR and UV–Vis), NBO and first order hyperpolarizability analysis of N-(4-nitrophenyl)-2, 2-dibenzoylacetamide by density functional theory

  摘要：

  The title compound, C22H16N2O5, was synthesized and characterized by experimental techniques (FT-IR, H-1 NMR, C-13 NMR, UV-Vis and X-Ray single crystal determination) and theoretical calculations. The molecular geometry, vibrational frequencies, molecular electrostatic potential (MEP), thermodynamic properties, the dipole moments, HOMO-LUMO energy has been calculated by using the Density Functional Theory (DFT) method with 6-311G(d,p) and 6-311++G(d,p) basis sets. H-1 and C-13 NMR chemical shifts show good agreement with experimental values. According to calculated results, the 6-311G(d,p) and 6-311++G(d,p) basis sets have showed similar results. The optimized geometry can well reproduce the crystal structure parameters. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2015.06.036