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<p>This study investigates the structure–property relationships of an imidazolium-based organic salt, 2-methylimidazolium hydrogen fumarate (2MIHF), for nonlinear optical (NLO) applications. By combining experimental characterization with detailed theoretical analysis, the work explores how molecular structure, charge distribution, and hydrogen-bonding networks influence the NLO response. The findings provide deeper insight into the correlation between intermolecular interactions and optical properties, contributing to the rational design of efficient NLO materials. Bulk single crystals of 2MIHF were successfully grown by the slow evaporation solution growth technique. FTIR and FT-Raman analyses confirm crystal formation through proton transfer and strong intermolecular hydrogen bonding. The optimized molecular geometry was obtained using DFT at the B3LYP/6-311++G(d,p) level of theory. The stability of the 2MIHF crystal is primarily governed by strong interactions between lone pairs and antibonding orbitals. The molecule exhibits a relatively high dipole moment and enhanced first-order hyperpolarizability, which can be associated with its asymmetric charge distribution and extended conjugation. Furthermore, the 2MIHF crystal exhibits notable third-order nonlinear optical behavior, with a third-order susceptibility (<i>χ</i><sup>3</sup>) value of 2.087 × 10<sup>−7</sup> esu, which is comparatively higher than that of several imidazolium-based dicarboxylic acid derivatives.</p>

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Bulk crystal growth, physicochemical, and optical analysis of third-order nonlinear optical active 2-methylimidazolium hydrogen fumarate for optical limiting applications

  • 期刊论文

  • 发表日期：

    2026年3月22日

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  • Chinnasami Sidden,
  • Kumar Kaliyappan,
  • Saravanakkumar Raj,
  • Vijayakumar Paranthaman,
  • Dharani Shanmugapriya,
  • Manikandan Murugesan,
  • Steephenraj Arokiyasamy,
  • Abdulnasser Mahmoud Karami,
  • Mani Durai,
  • Young-Ho Ahn

摘要

This study investigates the structure–property relationships of an imidazolium-based organic salt, 2-methylimidazolium hydrogen fumarate (2MIHF), for nonlinear optical (NLO) applications. By combining experimental characterization with detailed theoretical analysis, the work explores how molecular structure, charge distribution, and hydrogen-bonding networks influence the NLO response. The findings provide deeper insight into the correlation between intermolecular interactions and optical properties, contributing to the rational design of efficient NLO materials. Bulk single crystals of 2MIHF were successfully grown by the slow evaporation solution growth technique. FTIR and FT-Raman analyses confirm crystal formation through proton transfer and strong intermolecular hydrogen bonding. The optimized molecular geometry was obtained using DFT at the B3LYP/6-311++G(d,p) level of theory. The stability of the 2MIHF crystal is primarily governed by strong interactions between lone pairs and antibonding orbitals. The molecule exhibits a relatively high dipole moment and enhanced first-order hyperpolarizability, which can be associated with its asymmetric charge distribution and extended conjugation. Furthermore, the 2MIHF crystal exhibits notable third-order nonlinear optical behavior, with a third-order susceptibility (χ3) value of 2.087 × 10−7 esu, which is comparatively higher than that of several imidazolium-based dicarboxylic acid derivatives.