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<p>The Schiff base condensation approach produced (E)-ethyl 4-(4-chlorobenzylidene amino)benzoate (ECAB) compound, and the slow evaporation solution growth method produced high-quality ECAB crystals with a P-1 space group and triclinic structure. FTIR assay ascertains the functional groups within the ECAB molecule. UV–Vis spectroscopy demonstrated that the ECAB crystal exhibits transparency across a wide range of wavelengths, with a cut-off wavelength of 240&#xa0;nm, making it suitable for optical applications. Thermal nature of the ECAB crystals was evaluated using TGA-DTA assay. Dielectric behavior analysis indicated that ECAB crystals possess favorable properties for optoelectronic applications. Insight of the molecule’s electronic structure of ECAB is obtained by density function theory. Hirshfeld surface assay was also executed to characterize the molecular packing and intermolecular interactions within the crystal. The total interaction energies for the ECAB compound are electrostatic (E<sub>ele</sub>) = −&#xa0;69.9 KJmol<sup>−1</sup>, polarization (E<sub>pol</sub>) =  −&#xa0;19.4 KJmol<sup>−1</sup>, dispersion (E<sub>dis</sub>) =  −&#xa0;231.5 KJmol<sup>−1</sup>, repulsion (Erep) = 106.9 KJmol<sup>−1</sup>, and total interaction energy (E<sub>tot</sub>) =  −&#xa0;206 KJmol<sup>−1</sup>. Z-scan experiment was employed to understand the NLO properties of ECAB under CW and nanopulsed laser excitation.</p>

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Investigations on growth, X-ray, dielectric, Hirshfeld surface, and DFT analysis of E-ethyl 4-(4-chlorobenzylidene amino)benzoate crystals for optical limiting applications

  • 期刊论文

  • 发表日期：

    2025年8月19日

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  • X. Cecily Maria Sneha,
  • J. Balaji,
  • T. C. Sabari Girisun,
  • S. Jeyaram,
  • Krishnakumar Muthusamy,
  • J. John Francis Xavier

摘要

The Schiff base condensation approach produced (E)-ethyl 4-(4-chlorobenzylidene amino)benzoate (ECAB) compound, and the slow evaporation solution growth method produced high-quality ECAB crystals with a P-1 space group and triclinic structure. FTIR assay ascertains the functional groups within the ECAB molecule. UV–Vis spectroscopy demonstrated that the ECAB crystal exhibits transparency across a wide range of wavelengths, with a cut-off wavelength of 240 nm, making it suitable for optical applications. Thermal nature of the ECAB crystals was evaluated using TGA-DTA assay. Dielectric behavior analysis indicated that ECAB crystals possess favorable properties for optoelectronic applications. Insight of the molecule’s electronic structure of ECAB is obtained by density function theory. Hirshfeld surface assay was also executed to characterize the molecular packing and intermolecular interactions within the crystal. The total interaction energies for the ECAB compound are electrostatic (Eele) = − 69.9 KJmol−1, polarization (Epol) =  − 19.4 KJmol−1, dispersion (Edis) =  − 231.5 KJmol−1, repulsion (Erep) = 106.9 KJmol−1, and total interaction energy (Etot) =  − 206 KJmol−1. Z-scan experiment was employed to understand the NLO properties of ECAB under CW and nanopulsed laser excitation.