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<p>We successfully synthesized and crystallized (E)-Nʹ-(4-(dimethylamino)benzylidene)-4-nitrobenzohydrazide (NBHDMAB), a Schiff base compound. Elemental analysis confirmed its formation, and recrystallization further purified the compound. Single-crystal X-ray diffraction analysis revealed that the compound crystallizes in a monoclinic system with the space group P2<sub>1</sub>/C. Powder X-ray diffraction (PXRD) analysis confirmed the crystallinity of the compound. In our investigation of the optical properties of the molecule NBHDMAB, we used UV–Vis-NIR spectroscopy. The results showed excellent agreement between the experimental and theoretical spectra. The molecule exhibits high transmittance in the visible and near-infrared (NIR) regions, with a lower cut-off wavelength at 400&#xa0;nm. The optical band gap, determined experimentally and confirmed by theoretical calculations, suggests that NBHDMAB possesses semiconducting behavior. Further computational studies were conducted to gain a deeper understanding of the molecule's structural and optical characteristics. The theoretically calculated UV and FT-IR spectra were found to be in good agreement with the experimental data. Additionally, we performed analyses of the Hirshfeld surfaces, computed the hyperpolarizability, and determined the density of states.</p>

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Structural, optical, and electronic properties of (E)-Nʹ-(4-(dimethylamino)benzylidene)-4-nitrobenzohydrazide (NBHDMAB): a promising semiconducting schiff base compound

  • 期刊论文

  • 发表日期：

    2026年3月11日

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  • Amsaveni Arumugam,
  • Ramesh Shanmugam,
  • Marimuthu Sekar,
  • Keerthika Kumarasamy,
  • Mei-Ching Lin,
  • Saravanabhavan Munusamy

摘要

We successfully synthesized and crystallized (E)-Nʹ-(4-(dimethylamino)benzylidene)-4-nitrobenzohydrazide (NBHDMAB), a Schiff base compound. Elemental analysis confirmed its formation, and recrystallization further purified the compound. Single-crystal X-ray diffraction analysis revealed that the compound crystallizes in a monoclinic system with the space group P21/C. Powder X-ray diffraction (PXRD) analysis confirmed the crystallinity of the compound. In our investigation of the optical properties of the molecule NBHDMAB, we used UV–Vis-NIR spectroscopy. The results showed excellent agreement between the experimental and theoretical spectra. The molecule exhibits high transmittance in the visible and near-infrared (NIR) regions, with a lower cut-off wavelength at 400 nm. The optical band gap, determined experimentally and confirmed by theoretical calculations, suggests that NBHDMAB possesses semiconducting behavior. Further computational studies were conducted to gain a deeper understanding of the molecule's structural and optical characteristics. The theoretically calculated UV and FT-IR spectra were found to be in good agreement with the experimental data. Additionally, we performed analyses of the Hirshfeld surfaces, computed the hyperpolarizability, and determined the density of states.