(E)-1-(4-chlorophenyl)-4-(2-nitrovinyl)-1-phenyl-1H-pyrazole | 1422960-52-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (E)-1-(4-chlorophenyl)-4-(2-nitrovinyl)-1-phenyl-1H-pyrazole
• 英文别名: 1-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]pyrazole
• CAS: 1422960-52-8
• 化学式: C₁₁H₈ClN₃O₂
• 分子量: 249.656
• InChiKey: AQULXJOPTMDREB-AATRIKPKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  17
• 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：
  63.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-氯苯肼 在 盐酸 、 ammonium acetate 、 三氟乙酸 作用下， 以 乙醇 为溶剂， 反应 25.0h， 生成 (E)-1-(4-chlorophenyl)-4-(2-nitrovinyl)-1-phenyl-1H-pyrazole
  参考文献：
  名称：

  Experimental and theoretical investigation of optical nonlinearities in (nitrovinyl)-1H-pyrazole derivative

  摘要：

  This work reports on the optical nonlinearities of a newly synthesized pyrazole derivative, namely (E)-1-(4-chlorophenyl)-4-(2-nitrovinyl)-1H-pyrazole. The Z-scan technique with femtosecond laser pulses was used to determine the two-photon absorption (2PA) cross-section spectrum, which presents a maximum of 67 GM at 690 nm. We have combined hyper-Rayleigh scattering (HRS) experiments and second-order Moller-Plesset perturbation theory (MP2) calculations to study the first hyperpolarizability (beta(HRS).). It was found that the MP2/6-311+G(d) model, taking into account solvent and dispersion effects, provides the beta(HRS) value of 40 x 10(-30) cm(5)/esu for the compound, in good agreement with the experimental result of 45 +/- 2 x 10(-3) cm(5)/esu. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2012.12.060

文献信息

• Experimental and theoretical investigation of optical nonlinearities in (nitrovinyl)-1H-pyrazole derivative
  作者：Y. Dwivedi、L. de Boni、P.J. Gonçalves、L.M. Mairink、R. Menegatti、T.L. Fonseca、S.C. Zilio

  DOI：10.1016/j.saa.2012.12.060

  日期：2013.3

  This work reports on the optical nonlinearities of a newly synthesized pyrazole derivative, namely (E)-1-(4-chlorophenyl)-4-(2-nitrovinyl)-1H-pyrazole. The Z-scan technique with femtosecond laser pulses was used to determine the two-photon absorption (2PA) cross-section spectrum, which presents a maximum of 67 GM at 690 nm. We have combined hyper-Rayleigh scattering (HRS) experiments and second-order Moller-Plesset perturbation theory (MP2) calculations to study the first hyperpolarizability (beta(HRS).). It was found that the MP2/6-311+G(d) model, taking into account solvent and dispersion effects, provides the beta(HRS) value of 40 x 10(-30) cm(5)/esu for the compound, in good agreement with the experimental result of 45 +/- 2 x 10(-3) cm(5)/esu. (C) 2012 Elsevier B.V. All rights reserved.