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<p>Cytosinium dichloroacetate (CDCA) single crystal was grown using the slow evaporation technique at room temperature, and its crystal structure was determined by SXRD study. The stability and packing of the crystal are governed by strong N–H…O interactions as well as weaker C–H…O, C–H…Cl interactions. This work reports the structural, vibrational, optical, and third-order nonlinear optical investigation of cytosinium dichloroacetate single crystal for the first time. The experimental values were compared with theoretical values by density functional theory. NBO analysis provides insight into the existence of hydrogen bonding interactions present in the CDCA molecule. All the functional groups in cytosinium dichloroacetate were identified using FT-IR and FT-Raman analysis. UV–Visible study of CDCA reveals good optical transmittance, and the green light emission of CDCA was understood through fluorescence analysis. The thermal stability of CDCA up to 196&#xa0;℃ was confirmed by TG/DTA analysis. The third-order susceptibility (2.366 × 10<sup>–6</sup> esu) and optical lower cut-off wavelength (291&#xa0;nm) indicate an enhanced third-order nonlinear optical response when compared to reported similar crystals indicating the potential of CDCA for third-order nonlinear optical applications.</p>

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Spectroscopic and theoretical investigations on cytosinium dichloroacetate single crystal: a new potential candidate for third-order nonlinear optical applications

  • 期刊论文

  • 发表日期：

    2026年2月21日

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  • S. Keerthi Gopakumar,
  • S. Vinu,
  • Y. K. Pratheesha Mol,
  • S. Sindhusha,
  • R. Sheela Christy,
  • G. Vinitha

摘要

Cytosinium dichloroacetate (CDCA) single crystal was grown using the slow evaporation technique at room temperature, and its crystal structure was determined by SXRD study. The stability and packing of the crystal are governed by strong N–H…O interactions as well as weaker C–H…O, C–H…Cl interactions. This work reports the structural, vibrational, optical, and third-order nonlinear optical investigation of cytosinium dichloroacetate single crystal for the first time. The experimental values were compared with theoretical values by density functional theory. NBO analysis provides insight into the existence of hydrogen bonding interactions present in the CDCA molecule. All the functional groups in cytosinium dichloroacetate were identified using FT-IR and FT-Raman analysis. UV–Visible study of CDCA reveals good optical transmittance, and the green light emission of CDCA was understood through fluorescence analysis. The thermal stability of CDCA up to 196 ℃ was confirmed by TG/DTA analysis. The third-order susceptibility (2.366 × 10–6 esu) and optical lower cut-off wavelength (291 nm) indicate an enhanced third-order nonlinear optical response when compared to reported similar crystals indicating the potential of CDCA for third-order nonlinear optical applications.