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<p>An organic nonlinear optical (NLO) material, N-Methylurea Nitrate (NMUN), was grown and systematically characterized. Single-crystal X-ray diffraction confirmed a centrosymmetric orthorhombic structure (space group <i>Pbnm</i>). FTIR, NMR, and CHNO analyses verified the functional group composition, molecular integrity, and high chemical purity. Hirshfeld surface analysis highlighted hydrogen bonding as the primary intermolecular interaction, with negligible π–π stacking. Optical studies revealed a wide direct bandgap of 4.01&#xa0;eV and excellent transparency (&gt; 80%) in the visible-NIR region. Thermogravimetric analysis revealed negligible mass loss (&lt; 1.5%) up to 125&#xa0;°C, with a thermal decomposition onset at approximately 210&#xa0;°C. Mechanical analysis revealed good hardness and a reverse indentation size effect, supported by dense molecular packing and low void volume. Dielectric measurements demonstrated strong frequency and temperature dependence, with low losses at high frequencies. Z-scan experiment established significant third-order nonlinearity, with a nonlinear refractive index of (6.235 ± 0.18) × 10⁻<sup>17</sup>&#xa0;cm<sup>2</sup>/W and susceptibility <i>χ</i>⁽<sup>3</sup>⁾ of (1.886 ± 0.07) × 10⁻<sup>5</sup>&#xa0;esu.</p>

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Crystal Growth, Spectroscopic, NMR studies, Hirshfeld surface analysis, and Nonlinear Optical response of N-methylurea Nitrate single crystal

  • 期刊论文

  • 发表日期：

    2026年5月25日

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  • T. Bharanidharan,
  • A. Senthil,
  • M. Vennila,
  • K. Jeevagan

摘要

An organic nonlinear optical (NLO) material, N-Methylurea Nitrate (NMUN), was grown and systematically characterized. Single-crystal X-ray diffraction confirmed a centrosymmetric orthorhombic structure (space group Pbnm). FTIR, NMR, and CHNO analyses verified the functional group composition, molecular integrity, and high chemical purity. Hirshfeld surface analysis highlighted hydrogen bonding as the primary intermolecular interaction, with negligible π–π stacking. Optical studies revealed a wide direct bandgap of 4.01 eV and excellent transparency (> 80%) in the visible-NIR region. Thermogravimetric analysis revealed negligible mass loss (< 1.5%) up to 125 °C, with a thermal decomposition onset at approximately 210 °C. Mechanical analysis revealed good hardness and a reverse indentation size effect, supported by dense molecular packing and low void volume. Dielectric measurements demonstrated strong frequency and temperature dependence, with low losses at high frequencies. Z-scan experiment established significant third-order nonlinearity, with a nonlinear refractive index of (6.235 ± 0.18) × 10⁻17 cm2/W and susceptibility χ⁽3⁾ of (1.886 ± 0.07) × 10⁻5 esu.