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<p>This study reports the synthesis and thorough characterization of two semi-organic crystals, (C₅H₇N₂)₂[ZnX₄] (X = Cl, Br), grown by the slow evaporation solution technique. Single-crystal X-ray diffraction revealed that compound (1) crystallizes in the tetragonal system (<i>I</i>4̅2<i>d</i>) and compound (2) in the orthorhombic system (<i>P</i>2₁2₁2₁), both non-centrosymmetric. Hirshfeld surface analysis and fingerprint plots highlighted strong N–H…X hydrogen bonds between the organic cations and [ZnX₄] anions, enhancing structural stability. Phase purity was confirmed by powder X-ray diffraction, while Fourier-transform infrared spectroscopy validated the presence of key functional groups. UV–Vis absorption spectra showed prominent bands at 253&#xa0;nm and 262&#xa0;nm, attributed to π–π* transitions, with optical bandgap energies estimated using Tauc plots. Second harmonic generation measurements under P₂ω excitation exhibited intense green emission at 532&#xa0;nm, confirming the materials nonlinear optical activity. Continuous symmetry measure analysis indicated near-ideal tetrahedral geometry of the [ZnX₄] anions. Thermal stability was assessed by thermogravimetric analysis, and scanning electron microscopy revealed irregular, micron-scale particles with irregular surfaces. Energy-dispersive X-ray spectroscopy verified the elemental composition, confirming zinc and halide incorporation. Overall, these results provide valuable insights into the structural, optical, and thermal properties, underscoring the potential of these materials for nonlinear optical applications and antibacterial activity.‏‏</p>

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Crystal growth, structural, optical, thermal and antibacterial analyses of semi-organic (C₅H₇N₂)₂[ZnX₄] non-linear optical single crystal for optoelectronic applications

  • 期刊论文

  • 发表日期：

    2025年6月25日

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  • N. Archana,
  • M. Vijayasri,
  • K. Dayanidhi,
  • S. Parthiban

摘要

This study reports the synthesis and thorough characterization of two semi-organic crystals, (C₅H₇N₂)₂[ZnX₄] (X = Cl, Br), grown by the slow evaporation solution technique. Single-crystal X-ray diffraction revealed that compound (1) crystallizes in the tetragonal system (I4̅2d) and compound (2) in the orthorhombic system (P2₁2₁2₁), both non-centrosymmetric. Hirshfeld surface analysis and fingerprint plots highlighted strong N–H…X hydrogen bonds between the organic cations and [ZnX₄] anions, enhancing structural stability. Phase purity was confirmed by powder X-ray diffraction, while Fourier-transform infrared spectroscopy validated the presence of key functional groups. UV–Vis absorption spectra showed prominent bands at 253 nm and 262 nm, attributed to π–π* transitions, with optical bandgap energies estimated using Tauc plots. Second harmonic generation measurements under P₂ω excitation exhibited intense green emission at 532 nm, confirming the materials nonlinear optical activity. Continuous symmetry measure analysis indicated near-ideal tetrahedral geometry of the [ZnX₄] anions. Thermal stability was assessed by thermogravimetric analysis, and scanning electron microscopy revealed irregular, micron-scale particles with irregular surfaces. Energy-dispersive X-ray spectroscopy verified the elemental composition, confirming zinc and halide incorporation. Overall, these results provide valuable insights into the structural, optical, and thermal properties, underscoring the potential of these materials for nonlinear optical applications and antibacterial activity.‏‏