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<p>A novel chalcone derivative, 1-(5-chlorothiophene-2-yl)-3-(4-ethylphenyl) prop-2-en-1-one (5CT4EP), was synthesized and crystals were obtained by gradual evaporation. The molecular structure was confirmed through spectral studies using both experimental and computational FTIR and <sup>1</sup>H NMR techniques. Physical properties, including a melting point of 110&#xa0;°C and thermal stability up to 250&#xa0;°C, were evaluated by DSC and DSC-TGA analysis. Optical absorption measurements revealed a lower optical cut-off wavelength of 377&#xa0;nm (UV–Vis–NIR spectrophotometer) and 410&#xa0;nm (TD-DFT calculation). The band gap was determined as 3.4&#xa0;eV from experimental data and 3.89&#xa0;eV from theoretical HOMO–LUMO analysis. Nonlinear optical studies indicate significant third-order properties, such as nonlinear refractive index and susceptibility, with strong optical limiting observed near 24 mW. The excellent transparency, thermal stability, optical limiting capability, and THG efficiency suggest that 5CT4EP is a promising candidate for nonlinear optical applications.</p>

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Synthesis, structural investigation, linear and nonlinear optical properties of a chalcone derivative by experimental and theoretical method

  • 期刊论文

  • 发表日期：

    2025年11月11日

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  • Hemanth S. Bhandari,
  • A. Pragasam,
  • G. Vinitha,
  • Vasant S. Naik

摘要

A novel chalcone derivative, 1-(5-chlorothiophene-2-yl)-3-(4-ethylphenyl) prop-2-en-1-one (5CT4EP), was synthesized and crystals were obtained by gradual evaporation. The molecular structure was confirmed through spectral studies using both experimental and computational FTIR and 1H NMR techniques. Physical properties, including a melting point of 110 °C and thermal stability up to 250 °C, were evaluated by DSC and DSC-TGA analysis. Optical absorption measurements revealed a lower optical cut-off wavelength of 377 nm (UV–Vis–NIR spectrophotometer) and 410 nm (TD-DFT calculation). The band gap was determined as 3.4 eV from experimental data and 3.89 eV from theoretical HOMO–LUMO analysis. Nonlinear optical studies indicate significant third-order properties, such as nonlinear refractive index and susceptibility, with strong optical limiting observed near 24 mW. The excellent transparency, thermal stability, optical limiting capability, and THG efficiency suggest that 5CT4EP is a promising candidate for nonlinear optical applications.