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<p>The novel chalcone compound (2E)-1-(3-bromo-2-thienyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (34M3B2SC) has been successfully synthesized. The structural identity of the chalcone was confirmed through experimental Fourier-transform infrared (FT-IR) and proton nuclear magnetic resonance (NMR) spectroscopy. The 34M3B2SC was optimized applying density functional theory (DFT), and the computed geometrical parameters are in comparison with experimental X-ray diffraction (XRD) data. The compound’s thermal stability, transparency in the visible spectrum, and bandgap were experimentally determined. In addition, experimental absorption spectra and the HOMO–LUMO energy gap were evaluated with theoretical predictions. The global chemical reactivity descriptors (GCRDs), natural bond orbital (NBO) analysis, and molecular electrostatic potential (MEP) were computed by applying time-dependent DFT (TD-DFT). The second harmonic generation (SHG) efficiency was 6.2 times the urea. Further nonlinear optical (NLO) properties, including third-order nonlinear susceptibility (χ<sup>(3)</sup> ~ 10<sup>–7</sup> esu), nonlinear refractive index (<i>n</i><sub>2</sub> = 10<sup>–9</sup> cm<sup>2</sup>/W), molecular hyperpolarizability (γ<sub>h</sub> ~ 10<sup>–27</sup> esu), and optical limiting behavior, were investigated using the Z-scan technique. The computed values for dipole moment, static and dynamic polarizability, and hyperpolarizability surpass those of urea and several reported chalcones. These findings suggest that the 34M3B2SC chalcone derivative holds significant potential for nonlinear optical applications.</p>

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Synthesis and nonlinear optical properties of (2E)-1-(3-Bromo-2-thienyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one Chalcone: a theoretical and experimental study

  • 期刊论文

  • 发表日期：

    2026年3月3日

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  • Vasant S. Naik,
  • Ishwar Naik,
  • Parutagouda Shankaragouda Patil

摘要

The novel chalcone compound (2E)-1-(3-bromo-2-thienyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (34M3B2SC) has been successfully synthesized. The structural identity of the chalcone was confirmed through experimental Fourier-transform infrared (FT-IR) and proton nuclear magnetic resonance (NMR) spectroscopy. The 34M3B2SC was optimized applying density functional theory (DFT), and the computed geometrical parameters are in comparison with experimental X-ray diffraction (XRD) data. The compound’s thermal stability, transparency in the visible spectrum, and bandgap were experimentally determined. In addition, experimental absorption spectra and the HOMO–LUMO energy gap were evaluated with theoretical predictions. The global chemical reactivity descriptors (GCRDs), natural bond orbital (NBO) analysis, and molecular electrostatic potential (MEP) were computed by applying time-dependent DFT (TD-DFT). The second harmonic generation (SHG) efficiency was 6.2 times the urea. Further nonlinear optical (NLO) properties, including third-order nonlinear susceptibility (χ(3) ~ 10–7 esu), nonlinear refractive index (n2 = 10–9 cm2/W), molecular hyperpolarizability (γh ~ 10–27 esu), and optical limiting behavior, were investigated using the Z-scan technique. The computed values for dipole moment, static and dynamic polarizability, and hyperpolarizability surpass those of urea and several reported chalcones. These findings suggest that the 34M3B2SC chalcone derivative holds significant potential for nonlinear optical applications.