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<p>An organic single crystal of 2-aminobenzoxazole hydrogen oxalate (2AHO) was crystallized at ambient temperature by slow solvent evaporation method. It crystalizes in triclinic system with space group P-1. An asymmetric unit encloses a 2-aminobenzoxazole cation (C₇H₇N₂O⁺), an oxalate anion (C₂HO₄⁻), and a water molecule. 2AHO structure was dominated by well-defined N–H…O and O–H…O hydrogen bonded intermolecular interactions. Defined peak of powder x ray diffraction (PXRD) graph reveals the excellent crystalline nature of 2AHO. FT-Raman and FTIR endorses the existence of various functional groups like as NH<sup>+</sup>, COO<sup>−</sup> and OH ensures the formation of 2AHO molecule. At 284&#xa0;nm the lower cutoff wavelength of 2AHO is observed and the transparency of the crystal extend up to 1100&#xa0;nm. The optical band gap and linear refractive index were found to be 4.02&#xa0;eV and 1.4056 respectively. The emission in violet-blue region with the excitation energy of 2.92&#xa0;eV of 2AHO crystal was revealed by Photoluminescence (PL) spectrum. Organic structure of 2AHO was well established by <sup>13</sup>C &amp; <sup>1</sup>H nuclear magnetic resonance (NMR) spectroscopic study. The open and closed aperture traces given by Z-scan analysis expose the reverse saturable absorption (RSA) and self-defocussing behaviour of 2AHO crystal. The third order nonlinear optical (NLO) susceptibility χ<sup>3</sup> value of 2AHO was calculated to be at 2.89 × 10<sup>−7</sup>esu. The existence of N–H…O and O–H…O hydrogen bond interactions in the structure of the 2AHO molecule gives enhanced χ<sup>3</sup> value. The observed results suggest that 2AHO shows promising properties for optical sensors, optical limiting and NLO applications.</p>

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Exploration of structural, spectral and optical characteristics of new organic crystal: 2-Aminobenzoxazole hydrogen oxalate (2AHO) for optoelectronic applications

  • 期刊论文

  • 发表日期：

    2026年2月12日

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  • R. Abirameswari,
  • R. Subramanian,
  • R. Aarthi,
  • G. Vinitha,
  • C. Ramachandra Raja,
  • S. Aditya

摘要

An organic single crystal of 2-aminobenzoxazole hydrogen oxalate (2AHO) was crystallized at ambient temperature by slow solvent evaporation method. It crystalizes in triclinic system with space group P-1. An asymmetric unit encloses a 2-aminobenzoxazole cation (C₇H₇N₂O⁺), an oxalate anion (C₂HO₄⁻), and a water molecule. 2AHO structure was dominated by well-defined N–H…O and O–H…O hydrogen bonded intermolecular interactions. Defined peak of powder x ray diffraction (PXRD) graph reveals the excellent crystalline nature of 2AHO. FT-Raman and FTIR endorses the existence of various functional groups like as NH+, COO− and OH ensures the formation of 2AHO molecule. At 284 nm the lower cutoff wavelength of 2AHO is observed and the transparency of the crystal extend up to 1100 nm. The optical band gap and linear refractive index were found to be 4.02 eV and 1.4056 respectively. The emission in violet-blue region with the excitation energy of 2.92 eV of 2AHO crystal was revealed by Photoluminescence (PL) spectrum. Organic structure of 2AHO was well established by 13C & 1H nuclear magnetic resonance (NMR) spectroscopic study. The open and closed aperture traces given by Z-scan analysis expose the reverse saturable absorption (RSA) and self-defocussing behaviour of 2AHO crystal. The third order nonlinear optical (NLO) susceptibility χ3 value of 2AHO was calculated to be at 2.89 × 10−7esu. The existence of N–H…O and O–H…O hydrogen bond interactions in the structure of the 2AHO molecule gives enhanced χ3 value. The observed results suggest that 2AHO shows promising properties for optical sensors, optical limiting and NLO applications.