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This study investigates l-Arginine Phosphate Monohydrate (LAPM), focusing on its structural, vibrational, and optoelectronic properties. LAPM was successfully synthesized, yielding monoclinic single crystals characterized through X-ray diffraction (XRD) and spectroscopic techniques including Fourier Transform Infrared (FTIR) and Raman spectroscopies. The crystal structure reveals a stable arrangement of l-arginine molecules and phosphate groups, supported by an extensive hydrogen-bonding network. Density Functional Theory (DFT) calculations provided insights into the molecular geometry, electronic distribution, and reactivity. The HOMO-LUMO energy gap of 1.458 eV indicates favorable conditions for electronic transitions, suggesting potential applications in optoelectronic devices such as solar cells and light-emitting diodes. Additionally, molecular electrostatic potential (MEP) analysis identified key reactive sites, enhancing the understanding of LAPM’s interaction dynamics. Overall, this research highlights LAPM’s promising characteristics for future applications in optical communication and data storage technologies.

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Theoretical Investigations and Physicochemical Attributes of l-Arginine Phosphate Monohydrate (LAPM)

  • 会议论文

  • 发表日期：

    2025年

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  • Chaimaa Moukhfi,
  • Soufiane Zerraf,
  • Youssef Ghandi,
  • Mohammed Elalaoui Belghiti,
  • Malika Tridane,
  • Said Belaaouad

摘要

This study investigates l-Arginine Phosphate Monohydrate (LAPM), focusing on its structural, vibrational, and optoelectronic properties. LAPM was successfully synthesized, yielding monoclinic single crystals characterized through X-ray diffraction (XRD) and spectroscopic techniques including Fourier Transform Infrared (FTIR) and Raman spectroscopies. The crystal structure reveals a stable arrangement of l-arginine molecules and phosphate groups, supported by an extensive hydrogen-bonding network. Density Functional Theory (DFT) calculations provided insights into the molecular geometry, electronic distribution, and reactivity. The HOMO-LUMO energy gap of 1.458 eV indicates favorable conditions for electronic transitions, suggesting potential applications in optoelectronic devices such as solar cells and light-emitting diodes. Additionally, molecular electrostatic potential (MEP) analysis identified key reactive sites, enhancing the understanding of LAPM’s interaction dynamics. Overall, this research highlights LAPM’s promising characteristics for future applications in optical communication and data storage technologies.