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<p>To appropriately modify poly (vinyl alcohol) PVA, gamma rays at two dosages, 10&#xa0;kGy and 75&#xa0;kGy, are utilized. Fourier transform infrared (FTIR) and Ultraviolet visible UV/Vis are two of the technologies employed to study alterations. The quantum chemical calculations using the density function theory (DFT) method were used to validate the results of experimental investigations. Following gamma irradiation, the FTIR spectra display slight fluctuations in the band intensities, which point to the scissioning and crosslinking of the polymer chains. The UV/Vis spectra demonstrate that following irradiation, an induced shift in the absorbance edge is observed, which is connected to a reduction in the optical band gap energy. The study provides a combined experimental and theoretical DFT examination of the structural and electronic characteristics of PVA, using the Becke-3-Lee–Yang–Parr (B3LYP) exchange–correlation functional with a 6-311G basis set. The theoretical geometry optimization data were compared to the experimental FTIR data for PVA, which revealed matching outcomes. The relative infrared investigation indicated an intermolecular hydrogen bond along with a variety of distinctive vibrations in the structure. The same computation level was applied to determine the molecular electrostatic potential surface (MEPS), the highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO) energy gap. The structures’ UV absorbance was assigned, and the estimated bands matched well with the measurement outcomes. Outstanding concordance with both theoretical and empirical findings was revealed. These findings highlight the benefits of gamma-irradiated PVA films for optical uses, showing that they have better optical and structural properties.</p>

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Evaluation of physico-chemical characteristics of gamma-irradiated poly (vinyl alcohol) film using spectroscopic analysis and molecular modeling computations

  • 期刊论文

  • 发表日期：

    2025年8月11日

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  • M. F. Zaki,
  • A. M. Rashad,
  • Y. H. Elshaer,
  • Mamoun S. M. Abd El-Kareem,
  • Asmaa S. Abdallah,
  • Sh. I. Elkalashy

摘要

To appropriately modify poly (vinyl alcohol) PVA, gamma rays at two dosages, 10 kGy and 75 kGy, are utilized. Fourier transform infrared (FTIR) and Ultraviolet visible UV/Vis are two of the technologies employed to study alterations. The quantum chemical calculations using the density function theory (DFT) method were used to validate the results of experimental investigations. Following gamma irradiation, the FTIR spectra display slight fluctuations in the band intensities, which point to the scissioning and crosslinking of the polymer chains. The UV/Vis spectra demonstrate that following irradiation, an induced shift in the absorbance edge is observed, which is connected to a reduction in the optical band gap energy. The study provides a combined experimental and theoretical DFT examination of the structural and electronic characteristics of PVA, using the Becke-3-Lee–Yang–Parr (B3LYP) exchange–correlation functional with a 6-311G basis set. The theoretical geometry optimization data were compared to the experimental FTIR data for PVA, which revealed matching outcomes. The relative infrared investigation indicated an intermolecular hydrogen bond along with a variety of distinctive vibrations in the structure. The same computation level was applied to determine the molecular electrostatic potential surface (MEPS), the highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO) energy gap. The structures’ UV absorbance was assigned, and the estimated bands matched well with the measurement outcomes. Outstanding concordance with both theoretical and empirical findings was revealed. These findings highlight the benefits of gamma-irradiated PVA films for optical uses, showing that they have better optical and structural properties.