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<p>High-quality, defect – free single crystals of piperazinium oxalate monohydrate (POM) were successfully synthesized via the slow evaporation technique at ambient temperature. The crystal structure, elucidated through single crystal X-ray diffraction (SXRD), reveals a monoclinic crystal system with a space group of P<sub>21/c</sub>, comprising an asymmetric unit with one water molecule, one oxalate anion, and two half—piperazinium cations. Both cations adopt a stable chair conformation, with the overall crystal structure stabilized by intricate intra-and inter molecular O–H…O and N–H…O hydrogen bonding interactions. FESEM and HRTEM analysis gives detailed morphology of the crystal. Structural insights indicate the hydrogen bonding network fosters the formation of a sophisticated supramolecular architecture, while FTIR spectral analysis confirms the presence of characteristic functional groups within the crystal. Optical properties demonstrate exceptional optical transparency, with a remarkable 94% transmittance and an optical band gap of 3.5&#xa0;eV, indicative of the crystal’s potential for photonic applications. Photoluminescence studies reveal the emission intensity of the grown crystal through fluorescence and chromaticity diagram studies, further highlighting its optical prowess. Mechanical stability is assessed through Vickers microhardness testing, while TG/DTA analysis elucidates thermal properties of the crystal, ensuring stability under various conditions. Hirshfeld surface analysis substantiates the significance of intermolecular interactions in enhancing the nonlinear optical activity (NLO) of POM. Nonlinear optical performance, evaluated through Z-scan analysis, reveals a notable nonlinear susceptibility of 3.5421 × 10<sup>–6</sup>&#xa0;esu and a nonlinear absorption coefficient of −&#xa0;5.258 × 10<sup>−6</sup>&#xa0;m/W, underscoring POM’s excellent NLO quality compared to related compounds. Molecular docking studies fascinatingly demonstrate the antiviral character of the POM crystal, expanding its potential applications beyond optics.</p>

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Expeditionary investigation on structural, thermal, optical, mechanical and molecular docking features of piperazinium oxalate monohydrate third order nonlinear optical single crystal

  • 期刊论文

  • 发表日期：

    2025年12月16日

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  • A. K. Anakha,
  • S. E. Joema,
  • B. Sahaya Infant Lasalle

摘要

High-quality, defect – free single crystals of piperazinium oxalate monohydrate (POM) were successfully synthesized via the slow evaporation technique at ambient temperature. The crystal structure, elucidated through single crystal X-ray diffraction (SXRD), reveals a monoclinic crystal system with a space group of P21/c, comprising an asymmetric unit with one water molecule, one oxalate anion, and two half—piperazinium cations. Both cations adopt a stable chair conformation, with the overall crystal structure stabilized by intricate intra-and inter molecular O–H…O and N–H…O hydrogen bonding interactions. FESEM and HRTEM analysis gives detailed morphology of the crystal. Structural insights indicate the hydrogen bonding network fosters the formation of a sophisticated supramolecular architecture, while FTIR spectral analysis confirms the presence of characteristic functional groups within the crystal. Optical properties demonstrate exceptional optical transparency, with a remarkable 94% transmittance and an optical band gap of 3.5 eV, indicative of the crystal’s potential for photonic applications. Photoluminescence studies reveal the emission intensity of the grown crystal through fluorescence and chromaticity diagram studies, further highlighting its optical prowess. Mechanical stability is assessed through Vickers microhardness testing, while TG/DTA analysis elucidates thermal properties of the crystal, ensuring stability under various conditions. Hirshfeld surface analysis substantiates the significance of intermolecular interactions in enhancing the nonlinear optical activity (NLO) of POM. Nonlinear optical performance, evaluated through Z-scan analysis, reveals a notable nonlinear susceptibility of 3.5421 × 10–6 esu and a nonlinear absorption coefficient of − 5.258 × 10−6 m/W, underscoring POM’s excellent NLO quality compared to related compounds. Molecular docking studies fascinatingly demonstrate the antiviral character of the POM crystal, expanding its potential applications beyond optics.