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<p>The nonlinear organic single-crystal 2-amino-4,6-dimethylpyrimidinium cyanoacetate (2AMPCA) was grown using slow evaporation method. Using single-crystal X-ray diffraction (SXRD), the grown 2AMPCA was assigned to the triclinic with centrosymmetric space group P-1. FT-IR and FT-Raman spectral analysis were used to confirm the functional groups of the 2AMPCA crystal. In order to determine the theoretical electron density boundary surface between the molecules in a grown crystal, the Hirshfeld surface analysis was performed. All theoretical computations were accomplished using density functional theory (DFT) B3LYP method with 6-311G (d, p) basis set. Natural bond orbital analysis, HOMO–LUMO and molecular electrostatic potential surface analysis were performed for determining various intermolecular interactions of the molecule. The estimation of the transmittance and the optical band gap energy of the title compound have been performed using UV–visible spectral analysis, and the energy gap was found to be 5.46&#xa0;eV. The emission behaviour of 2AMPCA single crystal has been scrutinized using fluorescence spectral analysis and green colour emission is evidenced at 542&#xa0;nm. Using the thermal analysis, it was determined that the stability of 2AMPCA was at 134<sup>0</sup>C. The laser damage threshold value of 2AMPCA was estimated as 4.83Gw/cm<sup>2</sup> using Nd:YAG laser. The NLO activity of the title compound was investigated both experimentally and theoretically using Z-scan and DFT techniques.</p>

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Elucidation of the structure, spectroscopic technique and quantum chemical investigations of a novel NLO-active 2-amino-4,6-dimethylpyrimidinium cyanoacetate single crystal

  • 期刊论文

  • 发表日期：

    2026年4月7日

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

摘要

The nonlinear organic single-crystal 2-amino-4,6-dimethylpyrimidinium cyanoacetate (2AMPCA) was grown using slow evaporation method. Using single-crystal X-ray diffraction (SXRD), the grown 2AMPCA was assigned to the triclinic with centrosymmetric space group P-1. FT-IR and FT-Raman spectral analysis were used to confirm the functional groups of the 2AMPCA crystal. In order to determine the theoretical electron density boundary surface between the molecules in a grown crystal, the Hirshfeld surface analysis was performed. All theoretical computations were accomplished using density functional theory (DFT) B3LYP method with 6-311G (d, p) basis set. Natural bond orbital analysis, HOMO–LUMO and molecular electrostatic potential surface analysis were performed for determining various intermolecular interactions of the molecule. The estimation of the transmittance and the optical band gap energy of the title compound have been performed using UV–visible spectral analysis, and the energy gap was found to be 5.46 eV. The emission behaviour of 2AMPCA single crystal has been scrutinized using fluorescence spectral analysis and green colour emission is evidenced at 542 nm. Using the thermal analysis, it was determined that the stability of 2AMPCA was at 1340C. The laser damage threshold value of 2AMPCA was estimated as 4.83Gw/cm2 using Nd:YAG laser. The NLO activity of the title compound was investigated both experimentally and theoretically using Z-scan and DFT techniques.