Scholarlink

<p>A novel third order organic nonlinear optical (NLO) material with excellent properties for essential NLO applications is reported. For the first time, a highly NLO-active compound, 2,4-dimethyl-N-(E)-3,4-dimethoxybenzylidene aniline (DDA), has been rationally designed and single crystal have been grown using the slow evaporation solution growth technique (SEST) at room temperature with a mixed solvent of acetone and methanol. Single crystal X-ray diffraction confirmed that the crystal belongs to the centrosymmetric space group C2/c, exhibiting strong dipole–dipole interactions between the molecules. The surface morphology of DDA was analyzed using the WinXMorph program. Fourier-transform infrared (FT-IR) spectra were analyzed to identify the functional groups present in the DDA crystal. The NMR spectrum validates the molecular structure of the grown crystal. Ultraviolet–Visible (UV–Vis) near-infrared spectral studies revealed high optical transparency of 90% in the visible–near-infrared region, with a UV–Vis absorption peak at 384&#xa0;nm, which is favorable for the development of modern photonic and optoelectronic device applications. Photoluminescence experiments indicate that the title crystal exhibits blue light emission. The melting point of the grown crystal was determined using thermogravimetric–differential thermal analysis (TG–DTA) and was found to be 293&#xa0;°C. The absorption coefficient and refractive index behavior of DDA crystal were studied using a continuous wave laser to investigate their third order NLO characteristics via the Z-scan technique. Although various benzylidene aniline derivative single crystals have been reported in the literature, the DDA crystal has not been previously reported. Therefore, this study focuses on this unique crystal. Density functional theory (DFT) calculations for DDA was investigated using B3LYP/6-311**G (d,p) method. HOMO, LUMO energies, energy gap was calculated and electrostatic potential (ESP) plot was analyzed. The dipole moment and NLO parameters of DDA crystal was calculated such as linear polarizability, first and second order hyperpolarizability value of DDA was 1.76 Debye, 1.1086 × 10<sup>−30</sup> esu, 90.3 × 10<sup>−32</sup> esu and 40.5 × 10<sup>–36</sup> esu, respectively. The birefringence phenomenon was reported in terms of change in linear polarizability for DDA crystal, it was found to be 223.111 a.u, this shows DDA crystal has a high degree of anisotropy. Interestingly, first order hyperpolarizability was found to be larger than the standard NLO crystals. Hirshfeld surface analysis revealed the presence of intermolecular interactions in the molecule in which makes DDA is a promising candidate for NLO applications in photonic devices.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Physicochemical properties on 2, 4-dimethyl –N-(E)-3, 4-dimethoxybenzylidene aniline (DDA) single crystal: an efficient organic material for optoelectronic applications

  • 期刊论文

  • 发表日期：

    2026年6月2日

查看全文
  • Vijayan Munuswamy,
  • Tamilarasan Ramalingam,
  • Thiyagarajan Maadhu,
  • Chedharla Balaji Sarath Kumar,
  • T. U. Jeevitha,
  • Parthipan Govindasamy

摘要

A novel third order organic nonlinear optical (NLO) material with excellent properties for essential NLO applications is reported. For the first time, a highly NLO-active compound, 2,4-dimethyl-N-(E)-3,4-dimethoxybenzylidene aniline (DDA), has been rationally designed and single crystal have been grown using the slow evaporation solution growth technique (SEST) at room temperature with a mixed solvent of acetone and methanol. Single crystal X-ray diffraction confirmed that the crystal belongs to the centrosymmetric space group C2/c, exhibiting strong dipole–dipole interactions between the molecules. The surface morphology of DDA was analyzed using the WinXMorph program. Fourier-transform infrared (FT-IR) spectra were analyzed to identify the functional groups present in the DDA crystal. The NMR spectrum validates the molecular structure of the grown crystal. Ultraviolet–Visible (UV–Vis) near-infrared spectral studies revealed high optical transparency of 90% in the visible–near-infrared region, with a UV–Vis absorption peak at 384 nm, which is favorable for the development of modern photonic and optoelectronic device applications. Photoluminescence experiments indicate that the title crystal exhibits blue light emission. The melting point of the grown crystal was determined using thermogravimetric–differential thermal analysis (TG–DTA) and was found to be 293 °C. The absorption coefficient and refractive index behavior of DDA crystal were studied using a continuous wave laser to investigate their third order NLO characteristics via the Z-scan technique. Although various benzylidene aniline derivative single crystals have been reported in the literature, the DDA crystal has not been previously reported. Therefore, this study focuses on this unique crystal. Density functional theory (DFT) calculations for DDA was investigated using B3LYP/6-311**G (d,p) method. HOMO, LUMO energies, energy gap was calculated and electrostatic potential (ESP) plot was analyzed. The dipole moment and NLO parameters of DDA crystal was calculated such as linear polarizability, first and second order hyperpolarizability value of DDA was 1.76 Debye, 1.1086 × 10−30 esu, 90.3 × 10−32 esu and 40.5 × 10–36 esu, respectively. The birefringence phenomenon was reported in terms of change in linear polarizability for DDA crystal, it was found to be 223.111 a.u, this shows DDA crystal has a high degree of anisotropy. Interestingly, first order hyperpolarizability was found to be larger than the standard NLO crystals. Hirshfeld surface analysis revealed the presence of intermolecular interactions in the molecule in which makes DDA is a promising candidate for NLO applications in photonic devices.