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<p>A slow solvent evaporation technique (SEST) was employed to produce metal–organic hybrid complex crystal 1,10-phenanthroline: 3,5-dinitrobenzoic acid (PTHDNB) at room temperature. The single crystal X-ray diffraction analysis of the PTHDNB crystals indicates that they belong to a monoclinic system with space group P21/c. The HRXRD diffraction curve’s full width at half maximum (FWHM) is 39.58 arc seconds. The crystalline perfection is fairly good, as indicated by the single sharp diffraction curve with relatively low FWHM. The presence of functional groups in PTHDNB and its molecular structure were examined using FT-IR and NMR spectroscopy, respectively. TG/DTA analysis revealed that the title metal–organic complex crystal is thermally stable up to 187.5&#xa0;°C. The photoluminescence emission peak maxima centered at 572&#xa0;nm is confirmed that the crystal emit green fluorescence emission. The optical spectrum shows the absorption maxima around 293&#xa0;nm is due to the electronic transition between the n-π* electronic levels. The grown crystal is of higher optical quality and has fewer defects due to its stumpy value of dielectric constant and dielectric loss at higher frequencies. Density functional theory (DFT) was used to analyze the quantum computations, which include population analysis, HOMO–LUMO, and molecular geometry optimization, at the B3LYP/6–311 +  + G(d,p) level of theory. The computed values of non-linear refractive index (n<sub>2</sub>), absorption coefficient (β) and third-order susceptibility (χ<sup>3</sup>) of PTHDNB crystal are 4.28 × 10<sup>–10</sup> cm<sup>2</sup>/W, 7.19 × 10<sup>–5</sup>&#xa0;cm/W and 3.86 × 10<sup>–6</sup> esu, respectively. The value of figure of merit is 0.089 which is less than unity confirmed the material use for optical switching applications. Based on experimental results, the title crystal suggests that PTHDNB is a suitable material for photonics and optical switching applications.</p>

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Crystal growth, spectroscopic and computational investigations of metal–organic hybrid complex:1, 10-phenanthroline:3, 5-dinitrobenzoic acid (PTHDNB) for third-order nonlinear optical applications

  • 期刊论文

  • 发表日期：

    2025年7月10日

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  • A. Anandhan,
  • C. Sivasankari,
  • V. Siva,
  • S. Anbu Chudar Azhagan,
  • M. Rajkumar,
  • M. Udhayakumar,
  • G. Vinitha

摘要

A slow solvent evaporation technique (SEST) was employed to produce metal–organic hybrid complex crystal 1,10-phenanthroline: 3,5-dinitrobenzoic acid (PTHDNB) at room temperature. The single crystal X-ray diffraction analysis of the PTHDNB crystals indicates that they belong to a monoclinic system with space group P21/c. The HRXRD diffraction curve’s full width at half maximum (FWHM) is 39.58 arc seconds. The crystalline perfection is fairly good, as indicated by the single sharp diffraction curve with relatively low FWHM. The presence of functional groups in PTHDNB and its molecular structure were examined using FT-IR and NMR spectroscopy, respectively. TG/DTA analysis revealed that the title metal–organic complex crystal is thermally stable up to 187.5 °C. The photoluminescence emission peak maxima centered at 572 nm is confirmed that the crystal emit green fluorescence emission. The optical spectrum shows the absorption maxima around 293 nm is due to the electronic transition between the n-π* electronic levels. The grown crystal is of higher optical quality and has fewer defects due to its stumpy value of dielectric constant and dielectric loss at higher frequencies. Density functional theory (DFT) was used to analyze the quantum computations, which include population analysis, HOMO–LUMO, and molecular geometry optimization, at the B3LYP/6–311 +  + G(d,p) level of theory. The computed values of non-linear refractive index (n2), absorption coefficient (β) and third-order susceptibility (χ3) of PTHDNB crystal are 4.28 × 10–10 cm2/W, 7.19 × 10–5 cm/W and 3.86 × 10–6 esu, respectively. The value of figure of merit is 0.089 which is less than unity confirmed the material use for optical switching applications. Based on experimental results, the title crystal suggests that PTHDNB is a suitable material for photonics and optical switching applications.