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<p>The structural, nonlinear optical (NLO) properties, molecular docking and ADMET studies of a chalcone derivative (<i>E</i>)-3-(4-nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one (<b>NPT</b>) are presented in this study. The synthesis of title compound was achieved by Claisen-Schmidt condensation. The fine quality single crystals were grown by slow evaporation of a solution of <b>NPT</b> in mixture of dichlormethane/hexanes. The molecule crystallizes in triclinic crystal system with P<sub>1̄</sub> space group. The functional groups were confirmed by NMR and FT-IR spectroscopic techniques. The material is transparent in visible region and is thermally stable up to 174&#xa0;°C. Optical energy band gap was determined by Tauc’s relation and found to be 3.4&#xa0;eV. The intermolecular interactions of the <b>NPT</b> in solid state were examined by Hirshfeld surface analysis. The Z-scan experiments were performed to understand nonlinear optical properties using a DPSS laser (532&#xa0;nm). Self-defocusing and two-photon absorptions are observed in this material. Calculated nonlinear absorption coefficient and nonlinear refraction coefficient are found to be 2.26 × 10<sup>–4</sup>&#xa0;cm/W and 3.34 × 10<sup>–6</sup> cm<sup>2</sup>/W, respectively. The findings indicate that the title compound could be a promising candidate for use in devices including optical switches and optical limiters.</p> Graphical abstract <p></p>

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Crystal Structure, Nonlinear Optical Properties, Molecular Docking and ADMET Studies of (E)-3-(4-Nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one

  • 期刊论文

  • 发表日期：

    2026年5月26日

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  • Guddekoppa S. Ananthnag,
  • Sampath Chinnam,
  • D. Sateesha,
  • Pankaj Wadhwa,
  • T. Chandra Shekhara Shetty,
  • G. Vinitha,
  • S. Raghavendra

摘要

The structural, nonlinear optical (NLO) properties, molecular docking and ADMET studies of a chalcone derivative (E)-3-(4-nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one (NPT) are presented in this study. The synthesis of title compound was achieved by Claisen-Schmidt condensation. The fine quality single crystals were grown by slow evaporation of a solution of NPT in mixture of dichlormethane/hexanes. The molecule crystallizes in triclinic crystal system with P1̄ space group. The functional groups were confirmed by NMR and FT-IR spectroscopic techniques. The material is transparent in visible region and is thermally stable up to 174 °C. Optical energy band gap was determined by Tauc’s relation and found to be 3.4 eV. The intermolecular interactions of the NPT in solid state were examined by Hirshfeld surface analysis. The Z-scan experiments were performed to understand nonlinear optical properties using a DPSS laser (532 nm). Self-defocusing and two-photon absorptions are observed in this material. Calculated nonlinear absorption coefficient and nonlinear refraction coefficient are found to be 2.26 × 10–4 cm/W and 3.34 × 10–6 cm2/W, respectively. The findings indicate that the title compound could be a promising candidate for use in devices including optical switches and optical limiters.

Graphical abstract