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<p>The slow evaporation method was employed to synthesize the organic nonlinear optical single crystal 2-amino-4,6-dimethoxypyrimidinium salicylate, which was subsequently examined by FTIR, UV-visible and FT-Raman spectroscopy. The quantum chemical calculations were performed using the density functional theory (DFT) method on the B3LYP/6-31G (d, p) basis set. The information regarding the 2DASA’s stability and intermolecular interactions has been made available by the NBO study. The occurrence of several functional groups in the 2ADSA molecule was verified via FT-IR and FT-Raman spectral analyses. Frontier molecular (FMO) and natural population (NPA) analysis was deployed to graphically depict the charge distribution of the 2ADSA molecule. Using MEP analysis, the feasible locations for the electrophilic and nucleophilic sites were identified. The Hirshfeld surface analysis was used to investigate the interaction between the molecules. The O-H…O and N-H…O intermolecular interactions within the 2ADSA molecule were investigated using the atoms in molecule (AIM), interaction region indicator (IRI), and reduced density gradient (RDG) studies. The hole-electron analysis was utilized to illustrate the charge transfer throughout the molecule. To ascertain the optical properties and bandgap energy of the 2ADSA, the UV-Vis optical spectrum was employed. Using fluorescence spectrum analysis, the emission spectra at 625&#xa0;nm was beneficial for the creation of red light-emitting devices. Both theoretical and experimental analysis of the NLO activity of the 2ADSA molecule was conducted through the DFT and Z-scan methodologies. When comparing the outcomes of FMO, NLO, UV-visible, and Z-scan with those of other pyrimidinium-based compounds, the 2ADSA molecule exhibits high NLO activity.</p>

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Experimental and theoretical investigation on 2-amino-4,6-dimethoxypyrimidinium salicylate single crystal: a potential candidate for nonlinear optical applications

  • 期刊论文

  • 发表日期：

    2026年5月28日

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  • M. Libina Blessy,
  • D. Arul Dhas,
  • I. Hubert Joe,
  • G. Vinitha

摘要

The slow evaporation method was employed to synthesize the organic nonlinear optical single crystal 2-amino-4,6-dimethoxypyrimidinium salicylate, which was subsequently examined by FTIR, UV-visible and FT-Raman spectroscopy. The quantum chemical calculations were performed using the density functional theory (DFT) method on the B3LYP/6-31G (d, p) basis set. The information regarding the 2DASA’s stability and intermolecular interactions has been made available by the NBO study. The occurrence of several functional groups in the 2ADSA molecule was verified via FT-IR and FT-Raman spectral analyses. Frontier molecular (FMO) and natural population (NPA) analysis was deployed to graphically depict the charge distribution of the 2ADSA molecule. Using MEP analysis, the feasible locations for the electrophilic and nucleophilic sites were identified. The Hirshfeld surface analysis was used to investigate the interaction between the molecules. The O-H…O and N-H…O intermolecular interactions within the 2ADSA molecule were investigated using the atoms in molecule (AIM), interaction region indicator (IRI), and reduced density gradient (RDG) studies. The hole-electron analysis was utilized to illustrate the charge transfer throughout the molecule. To ascertain the optical properties and bandgap energy of the 2ADSA, the UV-Vis optical spectrum was employed. Using fluorescence spectrum analysis, the emission spectra at 625 nm was beneficial for the creation of red light-emitting devices. Both theoretical and experimental analysis of the NLO activity of the 2ADSA molecule was conducted through the DFT and Z-scan methodologies. When comparing the outcomes of FMO, NLO, UV-visible, and Z-scan with those of other pyrimidinium-based compounds, the 2ADSA molecule exhibits high NLO activity.