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<p>Single crystals of 2-amino-4-picolinium-4-chlorobenzoate were synthesized using 2-amino-4-picoline and 4-chlorobenzoic acid as precursors with methanol serving as the solvent. Crystals were successfully grown with dimensions of 8 × 6 × 3&#xa0;mm<sup>3</sup> and the crystal exhibits monoclinic crystal system with space group P21/c as revealed from single crystal X-ray diffraction study. The presence of prominent C-H and N–H stretching of the title molecule was confirmed by FTIR analysis. Optical transparency was assessed through UV–vis-NIR transmittance spectroscopy with the crystal exhibiting 70% transparency in the entire visible region with lower cutoff wavelength and bandgap to be 370&#xa0;nm and 3.31&#xa0;eV, respectively. The sharp endothermic peaks at 192&#xa0;˚C indicates the decomposition characteristics of the title material as assessed by thermal analysis. Reverse indentation size effect was revealed by using microhardness measurements. The computational studies were accomplished under a gaseous condition by using the Gaussian 09 software through the B3LYP method. hirshfeld surface analysis is a crystallographic technique used to visualize and measure intermolecular interactions in molecular crystals. NLO properties, including the refractive index and the third-order nonlinear absorption coefficient, were determined using Z-scan studies are used in the applications such as optical limiting, optical switching, and photonic devices.</p>

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Exploring the structural, theoretical and nonlinear optical parameters of 2-amino-4-picolinium 4-chlorobenzoate single crystals for nonlinear optical applications

  • 期刊论文

  • 发表日期：

    2026年8月1日

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  • R. Pradeep Kumar,
  • R. Subramaniyan Raja,
  • S. Kanishka,
  • B. Sahaya Infant Lasalle,
  • R. Renugadevi,
  • V. Mohankumar,
  • R. Jagatheeswaran,
  • V. Siva,
  • RO. MU. Jauhar

摘要

Single crystals of 2-amino-4-picolinium-4-chlorobenzoate were synthesized using 2-amino-4-picoline and 4-chlorobenzoic acid as precursors with methanol serving as the solvent. Crystals were successfully grown with dimensions of 8 × 6 × 3 mm3 and the crystal exhibits monoclinic crystal system with space group P21/c as revealed from single crystal X-ray diffraction study. The presence of prominent C-H and N–H stretching of the title molecule was confirmed by FTIR analysis. Optical transparency was assessed through UV–vis-NIR transmittance spectroscopy with the crystal exhibiting 70% transparency in the entire visible region with lower cutoff wavelength and bandgap to be 370 nm and 3.31 eV, respectively. The sharp endothermic peaks at 192 ˚C indicates the decomposition characteristics of the title material as assessed by thermal analysis. Reverse indentation size effect was revealed by using microhardness measurements. The computational studies were accomplished under a gaseous condition by using the Gaussian 09 software through the B3LYP method. hirshfeld surface analysis is a crystallographic technique used to visualize and measure intermolecular interactions in molecular crystals. NLO properties, including the refractive index and the third-order nonlinear absorption coefficient, were determined using Z-scan studies are used in the applications such as optical limiting, optical switching, and photonic devices.