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<p>A unidirectional single crystal of p-Nitroaniline (PNA), an organic nonlinear optical (NLO) material, was successfully grown using the Sankaranarayanan–Ramasamy (SR) method. The as-grown crystal exhibits good transparency and a well-defined morphology, as seen in the photographic image. The molecular structure of PNA was modeled and analyzed to understand its electronic and vibrational characteristics. Crystallinity and phase purity were confirmed through Powder X-ray Diffraction (PXRD) analysis, with sharp reflections observed notably along the (0 1 2) plane. Fourier-transform infrared (FTIR) spectroscopy was employed to identify the functional groups present in the crystal, and theoretical factor group analysis based on quantum computational methods was used to correlate the observed vibrational modes. Solvatochromic behavior was explored using UV–Visible absorption spectroscopy in various solvents, revealing significant shifts in absorption maxima depending on solvent polarity, highlighting strong solute–solvent interactions. Etching studies were carried out using different solvents and time intervals to study the surface morphology and crystal growth features. These combined studies confirm the structural integrity, optical quality, and surface properties of PNA, emphasizing its potential for photonic and optoelectronic applications.</p> Graphical Abstract <p></p>

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Experimental and DFT Investigation of Solvent-Dependent Spectral Behavior in p-Nitroaniline Single Crystals

  • 期刊论文

  • 发表日期：

    2026年7月28日

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  • Vani Panneer,
  • Saranraj Arumugam,
  • Manivannan Moorthy,
  • Sahaya Jude Dhas Sathiyadhas,
  • Martin Britto Dhas Sathiyadhas,
  • Anucha Watcharapasorn

摘要

A unidirectional single crystal of p-Nitroaniline (PNA), an organic nonlinear optical (NLO) material, was successfully grown using the Sankaranarayanan–Ramasamy (SR) method. The as-grown crystal exhibits good transparency and a well-defined morphology, as seen in the photographic image. The molecular structure of PNA was modeled and analyzed to understand its electronic and vibrational characteristics. Crystallinity and phase purity were confirmed through Powder X-ray Diffraction (PXRD) analysis, with sharp reflections observed notably along the (0 1 2) plane. Fourier-transform infrared (FTIR) spectroscopy was employed to identify the functional groups present in the crystal, and theoretical factor group analysis based on quantum computational methods was used to correlate the observed vibrational modes. Solvatochromic behavior was explored using UV–Visible absorption spectroscopy in various solvents, revealing significant shifts in absorption maxima depending on solvent polarity, highlighting strong solute–solvent interactions. Etching studies were carried out using different solvents and time intervals to study the surface morphology and crystal growth features. These combined studies confirm the structural integrity, optical quality, and surface properties of PNA, emphasizing its potential for photonic and optoelectronic applications.

Graphical Abstract