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<p>Using the slow evaporation method, 2-amino-5-methyl pyridinium oxalate (2A5MPOXA), a novel organic single crystal, was grown. The crystal was characterized by fluorescence analysis, UV–Vis spectral analysis, FT-IR, FT-Raman and single crystal x-ray diffraction. Density functional theory was applied to theoretical studies utilizing the B3LYP/6-311G(d,p) basis set. Natural bond orbital analysis was employed to&#xa0;ascertain the intermolecular hydrogen bonding of 2A5MPOXA. Different functional groups in 2A5MPOXA were identified using FT-IR and FT-Raman spectrum analysis. HOMO–LUMO, charge analysis and molecular electrostatic potential were used to assess a molecule's chemical stability. Intermolecular interactions and molecular surface contours were investigated utilizing Hirshfeld and two-dimensional fingerprint plot analysis. The topological study of reduced density gradient, atoms in molecules, localized orbitals and electron localization was examined. Light harvesting efficiency has been used to determine the grown&#xa0;crystal's light efficiency. The fluorescence analysis has determined the emission spectra of the grown crystal. The UV–visible transmittance spectral analysis was utilized to measure and examine the optical transmittance and band gap energy of the 2A5MPOXA single crystal. The molecule's charge transfer was demonstrated using hole-electron analysis. The DFT and Z-scan approaches were used to both theoretically and experimentally determine the molecule's NLO activity.</p>

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Crystal growth, spectroscopic investigation and third-order NLO property of novel organic single crystal 2-amino-5-methyl pyridinium oxalate

  • 期刊论文

  • 发表日期：

    2025年2月28日

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  • J. Binuja Jaxline,
  • D. Arul Dhas,
  • I. Hubert Joe,
  • G. Vinitha

摘要

Using the slow evaporation method, 2-amino-5-methyl pyridinium oxalate (2A5MPOXA), a novel organic single crystal, was grown. The crystal was characterized by fluorescence analysis, UV–Vis spectral analysis, FT-IR, FT-Raman and single crystal x-ray diffraction. Density functional theory was applied to theoretical studies utilizing the B3LYP/6-311G(d,p) basis set. Natural bond orbital analysis was employed to ascertain the intermolecular hydrogen bonding of 2A5MPOXA. Different functional groups in 2A5MPOXA were identified using FT-IR and FT-Raman spectrum analysis. HOMO–LUMO, charge analysis and molecular electrostatic potential were used to assess a molecule's chemical stability. Intermolecular interactions and molecular surface contours were investigated utilizing Hirshfeld and two-dimensional fingerprint plot analysis. The topological study of reduced density gradient, atoms in molecules, localized orbitals and electron localization was examined. Light harvesting efficiency has been used to determine the grown crystal's light efficiency. The fluorescence analysis has determined the emission spectra of the grown crystal. The UV–visible transmittance spectral analysis was utilized to measure and examine the optical transmittance and band gap energy of the 2A5MPOXA single crystal. The molecule's charge transfer was demonstrated using hole-electron analysis. The DFT and Z-scan approaches were used to both theoretically and experimentally determine the molecule's NLO activity.