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<p>Nonlinear optically active phenyl&#xa0;chalcone, with molecular formula C<sub>16</sub>H<sub>14</sub>Cl<sub>2</sub>O<sub>2</sub>, has been synthesized by adopting the Claisen–Schmidt condensation reaction method. A series of chalcone compounds was prepared by reacting <i>p</i>-methoxyacetophenone with various substituted aromatic aldehydes in ethanol using NaOH as a base. Based on solubility studies, acetone was chosen as the solvent for growing a high-quality single crystal, which reached dimensions of 12 × 9 × 0.5 mm<sup>3</sup> using the solvent evaporation solution growth approach. The unit cell parameters of the crystal were elucidated through single-crystal X-ray diffraction (SC-XRD). Powder X-ray diffraction (PXRD) analysis confirmed the crystalline nature of the DCMP material. Hirshfeld surface analysis was used to elucidate the intermolecular interactions. The display of intermolecular interactions and the contribution of H⋅⋅⋅H and Cl⋅⋅⋅H interactions were obtained from the single-crystal XRD data (CIF file-638266). The vibrational modes of functional groups and the proton and carbon positions within the 3-(2,4-dichlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one (DCMP) compound were determined through Fourier transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance (<sup>1</sup>H-NMR), and Carbon-13 nuclear magnetic resonance (<sup>13</sup>C-NMR) spectroscopic analysis. Ultraviolet–visible–near-infrared spectroscopy (UV–Vis–NIR) studies revealed that the grown crystal exhibits high optical transparency of approximately 83% across the visible to near-infrared (Vis–NIR) region. The optical band gap was determined to be 2.80&#xa0;eV using the Tauc plot method. The photoluminescence (PL) spectrum of the DCMP crystal exhibits an intense blue emission peak centered at 439&#xa0;nm in the visible region, indicating its strong luminescent behavior. The calculated Commission Internationale de l’Éclairage (CIE) chromaticity coordinates on the RGB color gamut further confirm the blue light emission capability of the DCMP crystal. Chemical etching was carried out using acetone as the etchant, revealing the formation of well-defined hexagonal etch pits. The nonlinear optical properties of the DCMP crystal were investigated using Z-scan measurements in both closed and open-aperture modes, which revealed positive nonlinear refraction (<i>n</i><sub>2</sub>) and saturable absorption (<i>β</i>), respectively. The outcomes indicate that the DCMP&#xa0;moiety is a potential material for nonlinear optical device applications.</p>

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Dichloro substituent-driven synthesis and crystal growth of chalcone-based 3-(2,4-dichlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one (DCMP) single crystals via solvent evaporation approach

  • 期刊论文

  • 发表日期：

    2026年5月21日

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  • Nandhini Krishnan,
  • Kalainathan Sivaperuman

摘要

Nonlinear optically active phenyl chalcone, with molecular formula C16H14Cl2O2, has been synthesized by adopting the Claisen–Schmidt condensation reaction method. A series of chalcone compounds was prepared by reacting p-methoxyacetophenone with various substituted aromatic aldehydes in ethanol using NaOH as a base. Based on solubility studies, acetone was chosen as the solvent for growing a high-quality single crystal, which reached dimensions of 12 × 9 × 0.5 mm3 using the solvent evaporation solution growth approach. The unit cell parameters of the crystal were elucidated through single-crystal X-ray diffraction (SC-XRD). Powder X-ray diffraction (PXRD) analysis confirmed the crystalline nature of the DCMP material. Hirshfeld surface analysis was used to elucidate the intermolecular interactions. The display of intermolecular interactions and the contribution of H⋅⋅⋅H and Cl⋅⋅⋅H interactions were obtained from the single-crystal XRD data (CIF file-638266). The vibrational modes of functional groups and the proton and carbon positions within the 3-(2,4-dichlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one (DCMP) compound were determined through Fourier transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance (1H-NMR), and Carbon-13 nuclear magnetic resonance (13C-NMR) spectroscopic analysis. Ultraviolet–visible–near-infrared spectroscopy (UV–Vis–NIR) studies revealed that the grown crystal exhibits high optical transparency of approximately 83% across the visible to near-infrared (Vis–NIR) region. The optical band gap was determined to be 2.80 eV using the Tauc plot method. The photoluminescence (PL) spectrum of the DCMP crystal exhibits an intense blue emission peak centered at 439 nm in the visible region, indicating its strong luminescent behavior. The calculated Commission Internationale de l’Éclairage (CIE) chromaticity coordinates on the RGB color gamut further confirm the blue light emission capability of the DCMP crystal. Chemical etching was carried out using acetone as the etchant, revealing the formation of well-defined hexagonal etch pits. The nonlinear optical properties of the DCMP crystal were investigated using Z-scan measurements in both closed and open-aperture modes, which revealed positive nonlinear refraction (n2) and saturable absorption (β), respectively. The outcomes indicate that the DCMP moiety is a potential material for nonlinear optical device applications.