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<p>We have successfully grown a unique organic L-valine single crystal using a slow evaporation solution growth method. This work promises nonlinear optical properties of the L-valine single crystal through experimental and theoretical studies. Experimental studies involve SCXRD, FTIR, and UV–Vis. The cut-off frequency and adsorption peaks were shown by the UV–vis spectra, while the functional groups were found by FTIR analysis. We measured the space group and unit cell parameters via single crystal X-ray diffraction. Computer studies using DFT methods make the structure of L-valine single crystals better and confirm that they have the NLO property. We considered normal absorbance, Raman intensity, and first- and second-order hyperpolarizability. We estimate Mulliken atomic charges/partial atomic charges through computational chemistry methods. We use HOMO–LUMO analysis to comprehend the electronic structure and properties of molecules. Using Hirshfeld surface analysis, we examined the different factors contributing to intermolecular interactions.</p>

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L-Valine as promising NLO material: experimental and theoretical approach

  • 期刊论文

  • 发表日期：

    2025年2月22日

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  • N. Sarojini,
  • P. Gayathri,
  • P. Sakthivel,
  • A. N. Ranjani,
  • G. Manivannan,
  • D. Shoba,
  • Perumal Asaithambi

摘要

We have successfully grown a unique organic L-valine single crystal using a slow evaporation solution growth method. This work promises nonlinear optical properties of the L-valine single crystal through experimental and theoretical studies. Experimental studies involve SCXRD, FTIR, and UV–Vis. The cut-off frequency and adsorption peaks were shown by the UV–vis spectra, while the functional groups were found by FTIR analysis. We measured the space group and unit cell parameters via single crystal X-ray diffraction. Computer studies using DFT methods make the structure of L-valine single crystals better and confirm that they have the NLO property. We considered normal absorbance, Raman intensity, and first- and second-order hyperpolarizability. We estimate Mulliken atomic charges/partial atomic charges through computational chemistry methods. We use HOMO–LUMO analysis to comprehend the electronic structure and properties of molecules. Using Hirshfeld surface analysis, we examined the different factors contributing to intermolecular interactions.