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<p>One-pot mechanism Schiff base crystal was harvested from fluro aniline and it is crystallized using crystallization techniques. Crystal structure was confirmed by Single Crystal X-ray diffraction and it is in Monoclinic system. Computed and observed IR, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR spectra were well matched each other. Structure provides from the Single Crystal XRD was good relation with NMR and IR results. From unit cell parameters crystal PFA was in monoclinic crystal system. Transparency of PFA was explained by transmittance spectrum, PFA has high transmittance value with good optical activity. The Kubleka-Monk Band gap was calculated from diffuse reflectance spectroscopy and it is to be 1.6&#xa0;eV. The supramolecular aggregation was discussed through Hirshfeld and fingerprint programs. The Quantum mechanical studies of PFA was described by DFT program using B3LYP/6–311 + + G (d,p) set. The first-order hyperpolarizability (<i>β</i><sub>0</sub>) was calculated by B3LYP/6–311 + + G (d,p) basis set. By comparing with standard hyperpolarizability of urea PFA has greater value. Topological studies like ELF, LOL, and scatter diagram were further studies of PFA. First-order hyperpolarizability value is greater than standard value of urea. Based upon this results crystal has outstanding Nonlinear optical activity material and best for laser safety devices.</p>

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Structural and computational analysis of p-fluoro phenyl imino derivative

  • 期刊论文

  • 发表日期：

    2025年6月4日

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  • M. Neela,
  • B. Premalatha,
  • P. Punitha

摘要

One-pot mechanism Schiff base crystal was harvested from fluro aniline and it is crystallized using crystallization techniques. Crystal structure was confirmed by Single Crystal X-ray diffraction and it is in Monoclinic system. Computed and observed IR, 1H-NMR, 13C-NMR spectra were well matched each other. Structure provides from the Single Crystal XRD was good relation with NMR and IR results. From unit cell parameters crystal PFA was in monoclinic crystal system. Transparency of PFA was explained by transmittance spectrum, PFA has high transmittance value with good optical activity. The Kubleka-Monk Band gap was calculated from diffuse reflectance spectroscopy and it is to be 1.6 eV. The supramolecular aggregation was discussed through Hirshfeld and fingerprint programs. The Quantum mechanical studies of PFA was described by DFT program using B3LYP/6–311 + + G (d,p) set. The first-order hyperpolarizability (β0) was calculated by B3LYP/6–311 + + G (d,p) basis set. By comparing with standard hyperpolarizability of urea PFA has greater value. Topological studies like ELF, LOL, and scatter diagram were further studies of PFA. First-order hyperpolarizability value is greater than standard value of urea. Based upon this results crystal has outstanding Nonlinear optical activity material and best for laser safety devices.