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<p>A novel organic non-linear optical (NLO) single crystal of 2,6-diaminopyridinium p-chlorophenoxyacetate (DAPPCA) was synthesized and structurally characterized using single crystal X-ray diffraction (SCXRD) technique, UV–Vis, FTIR and FT-Raman spectra. This study presents investigation of a novel organic salt focusing on its structural, electronic, vibrational and nonlinear optical (NLO) properties through both experimental and theoretical methodologies. Density functional theory (DFT) was employed to analyse the optimized geometry and electronic structure while natural bond orbital (NBO) analysis provided insight into charge transfer interactions within the molecule. Vibrational characteristics were examined through both theoretical calculations and experimental FTIR and Raman spectroscopy to validate molecular vibration modes. The strong N<sub>27</sub>–H<sub>2</sub>…O<sub>17</sub> intermolecular hydrogen bonding interaction further stabilizes the crystal lattice. The HOMO–LUMO shows energy gap of about 4.007&#xa0;eV which highlighted the compound’s NLO property. UV–visible spectroscopy confirmed high optical transparency with 254&#xa0;nm low cutoff wavelength. Fluorescence spectroscopy revealed a distinct emission band of 403, nm which shows violet emission. The thermal stability was established at 180&#xa0;°C via thermogravimetric (TG) and differential thermal analysis (DTA). The molecular electrostatic potential (MEP) map was used to identify electrophilic and nucleophilic reactive regions and the nature of non-covalent interactions were explored using interaction region indicator (IRI) and independent gradient model (IGM) analyses. Z-scan experiment demonstrated the third-order NLO response of 3.91E-07 in DAPPCA confirming its suitability for optical limiting applications. The enhanced NLO activity is attributed to strong hydrogen bonding π-electron delocalization and efficient charge transfer within the crystal structure. These results show that DAPPCA as a promising material for photonic and optoelectronic device applications.</p>

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Hydrogen bonded structure of novel NLO single crystal 2,6-diaminopyridinium-p-chlorophenoxyacetate investigation using structural, spectroscopic, topological and z-scan analysis- experimental and theoretical approach

  • 期刊论文

  • 发表日期：

    2026年1月9日

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  • D. Beryl Jacksy,
  • D. Arul Dhas,
  • I. Hubert Joe,
  • G. Vinitha

摘要

A novel organic non-linear optical (NLO) single crystal of 2,6-diaminopyridinium p-chlorophenoxyacetate (DAPPCA) was synthesized and structurally characterized using single crystal X-ray diffraction (SCXRD) technique, UV–Vis, FTIR and FT-Raman spectra. This study presents investigation of a novel organic salt focusing on its structural, electronic, vibrational and nonlinear optical (NLO) properties through both experimental and theoretical methodologies. Density functional theory (DFT) was employed to analyse the optimized geometry and electronic structure while natural bond orbital (NBO) analysis provided insight into charge transfer interactions within the molecule. Vibrational characteristics were examined through both theoretical calculations and experimental FTIR and Raman spectroscopy to validate molecular vibration modes. The strong N27–H2…O17 intermolecular hydrogen bonding interaction further stabilizes the crystal lattice. The HOMO–LUMO shows energy gap of about 4.007 eV which highlighted the compound’s NLO property. UV–visible spectroscopy confirmed high optical transparency with 254 nm low cutoff wavelength. Fluorescence spectroscopy revealed a distinct emission band of 403, nm which shows violet emission. The thermal stability was established at 180 °C via thermogravimetric (TG) and differential thermal analysis (DTA). The molecular electrostatic potential (MEP) map was used to identify electrophilic and nucleophilic reactive regions and the nature of non-covalent interactions were explored using interaction region indicator (IRI) and independent gradient model (IGM) analyses. Z-scan experiment demonstrated the third-order NLO response of 3.91E-07 in DAPPCA confirming its suitability for optical limiting applications. The enhanced NLO activity is attributed to strong hydrogen bonding π-electron delocalization and efficient charge transfer within the crystal structure. These results show that DAPPCA as a promising material for photonic and optoelectronic device applications.