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<p>Single crystals of pyrrolidinium 2-chloro-5-nitrobenzoic acid have been crystallized adopting the slow evaporation method. The structure of P2CNB in single-crystal form was examined by single-crystal X-ray diffraction, revealing the lattice parameters of <i>a</i> = 15.247 (4) Å, <i>b</i> = 11.994 (7) Å, <i>c</i> = 11.652 (8) Å with monoclinic <i>P</i>2<sub>1</sub>/<i>c</i> space group. The optical parameters affecting the single-crystal property of P2CNB were analyzed using experimental spectrophotometric transmittance and reflectance in the wavelength range of 190–900&#xa0;nm. The dispersion trace of the extinction coefficient and refractive index showed abnormal dispersion in the absorbance range and normal dispersion in the transmittance range. The band gap obtained out of Tauc’s plot was determined to be 3.17&#xa0;eV confirming a direct-band-gap nature. The refractive index, extinction coefficient, dielectric parameters, optical conductivity, and energy loss functions (VELF and SELF) were evaluated. The results indicate that P2CNB exhibits good transparency in the visible region and favorable dielectric behavior for optoelectronic applications. Optical susceptibility is the result of linear susceptibility related to dielectric constant which determines both linear and nonlinear optical behavior. The real and imaginary parts of dielectrics measure the capacity to store electric energy owing to their optical parameters representing energy dissipation across various frequencies. Volume (VELF) and surface energy loss (SELF) of electrons passing through the layers or along the surface of the crystal sample are carefully analyzed and compared with theoretical models and other materials from literature. From the above studies, we gain a deep understanding of P2CNB’s potential utilization and limitations. These theoretical investigations significantly reduce the need for extensive experimental measurements and offer a powerful tool for optimizing the performance of the material in optoelectronic applications. The findings underscore the growing importance of combining theoretical insights with materials synthesis to accelerate discoveries and advances in the sustainability aspect by highlighting the low-energy synthesis route and reduced experimental dependency through theoretical modeling.</p>

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Bridging laboratory findings and sustainability outcomes for the design of pyrrolidinium 2-chloro-5-nitrobenzoic acid single crystals for optoelectronic applications

  • 期刊论文

  • 发表日期：

    2026年5月4日

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  • V. Kayalvizhi,
  • Mani Durai,
  • M. Divya Bharathi,
  • A. Suvitha,
  • Paavai Era,
  • RO. MU. Jauhar

摘要

Single crystals of pyrrolidinium 2-chloro-5-nitrobenzoic acid have been crystallized adopting the slow evaporation method. The structure of P2CNB in single-crystal form was examined by single-crystal X-ray diffraction, revealing the lattice parameters of a = 15.247 (4) Å, b = 11.994 (7) Å, c = 11.652 (8) Å with monoclinic P21/c space group. The optical parameters affecting the single-crystal property of P2CNB were analyzed using experimental spectrophotometric transmittance and reflectance in the wavelength range of 190–900 nm. The dispersion trace of the extinction coefficient and refractive index showed abnormal dispersion in the absorbance range and normal dispersion in the transmittance range. The band gap obtained out of Tauc’s plot was determined to be 3.17 eV confirming a direct-band-gap nature. The refractive index, extinction coefficient, dielectric parameters, optical conductivity, and energy loss functions (VELF and SELF) were evaluated. The results indicate that P2CNB exhibits good transparency in the visible region and favorable dielectric behavior for optoelectronic applications. Optical susceptibility is the result of linear susceptibility related to dielectric constant which determines both linear and nonlinear optical behavior. The real and imaginary parts of dielectrics measure the capacity to store electric energy owing to their optical parameters representing energy dissipation across various frequencies. Volume (VELF) and surface energy loss (SELF) of electrons passing through the layers or along the surface of the crystal sample are carefully analyzed and compared with theoretical models and other materials from literature. From the above studies, we gain a deep understanding of P2CNB’s potential utilization and limitations. These theoretical investigations significantly reduce the need for extensive experimental measurements and offer a powerful tool for optimizing the performance of the material in optoelectronic applications. The findings underscore the growing importance of combining theoretical insights with materials synthesis to accelerate discoveries and advances in the sustainability aspect by highlighting the low-energy synthesis route and reduced experimental dependency through theoretical modeling.