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<p>Guanidinium 4-aminobenzene sulfonate (GuAS), an organic single crystal, was grown through slow evaporation solution growth technique. For various temperatures, the solubility nature was identified for the title crystal. Powder X-ray diffraction analysis was used to determine the structural conformation, and other pertinent variables including d-spacing, strain and dislocation density were also calculated. For the named crystal, a high resolution X-ray diffraction examination was conducted. Thermogravimetric (TG–DTA) analyses were used to determine the thermal stability of GuAS. The structural defect was analysed using etching study. The third-order susceptibility of the titular crystal was determined using Z-scan technique. The optical limiting property of GuAS was also analysed to understand its related applications. The theoretical analysis of GuAS molecule was done using Density Functional Theory (DFT). The structure was optimized and nonlinear parameters were calculated. The Frontier Molecular Orbital (FMOs) analyses were done and other related parameters were also calculated. The UV–Vis–NIR analysis was done theoretically and matched with the experimental results. Hirshfeld surface analysis was employed for analysing the molecular interaction of the titular molecule. According to the aforementioned findings, the grown GuAS single crystal can be used for optical limiting applications.</p>

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Experimental and theoretical analyses of optically good single crystal: guanidinium 4-aminobenzene sulfonate for optical limiting applications

  • 期刊论文

  • 发表日期：

    2025年9月5日

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  • S. Muniyappan,
  • S. Nandhini,
  • S. Anand,
  • P. Murugakoothan

摘要

Guanidinium 4-aminobenzene sulfonate (GuAS), an organic single crystal, was grown through slow evaporation solution growth technique. For various temperatures, the solubility nature was identified for the title crystal. Powder X-ray diffraction analysis was used to determine the structural conformation, and other pertinent variables including d-spacing, strain and dislocation density were also calculated. For the named crystal, a high resolution X-ray diffraction examination was conducted. Thermogravimetric (TG–DTA) analyses were used to determine the thermal stability of GuAS. The structural defect was analysed using etching study. The third-order susceptibility of the titular crystal was determined using Z-scan technique. The optical limiting property of GuAS was also analysed to understand its related applications. The theoretical analysis of GuAS molecule was done using Density Functional Theory (DFT). The structure was optimized and nonlinear parameters were calculated. The Frontier Molecular Orbital (FMOs) analyses were done and other related parameters were also calculated. The UV–Vis–NIR analysis was done theoretically and matched with the experimental results. Hirshfeld surface analysis was employed for analysing the molecular interaction of the titular molecule. According to the aforementioned findings, the grown GuAS single crystal can be used for optical limiting applications.