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<p>This study explores the synthesis of difluorobenzyl compounds (BBFB, FBBP, and FBN) using a one-pot Pd-catalyzed Suzuki–Miyaura coupling reaction, highlighting their potential applications in electronics and nonlinear optics. Structural characterization was performed through <sup><b>1</b></sup><b>H-NMR</b>, <sup><b>13</b></sup><b>C-NMR</b>, <b>FTIR</b>, and <b>UV–Vis spectroscopy</b>. To further investigate the properties of these compounds, we conducted Density Functional Theory and Time-Dependent DFT calculations using the <b>B3LYP/6–311 + G(2d,p)</b> basis set. This analysis explored natural bond orbitals, frontier molecular orbitals, global reactivity parameters, nonlinear optical characteristics, and vibrational frequencies. Our results indicate that BBFB has the highest energy gap (ΔE<sub>LUMO-HOMO</sub>) of <b>5.71&#xa0;eV</b>, compared to <b>FBN (4.68&#xa0;eV)</b> and <b>FBBP (5.13&#xa0;eV)</b>, suggesting that BBFB is more stable and less reactive. Additionally, <b>FBBP</b> exhibited the highest hyperpolarizability (<i>β</i><sub><i>tot</i></sub>) value of <b>518.91 a.u.</b>, indicating moderate potential for nonlinear optics. All three compounds (BBFB, FBBP, and FBN) show promising potential in photoelectric technology due to their nonlinear optical properties.</p> Graphical Abstract <p></p>

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Exploring the Nonlinear Optical Properties of Difluorobenzyl Derivatives: Synthesis and DFT Analysis

  • 期刊论文

  • 发表日期：

    2025年7月4日

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  • Irfan Mushtaq,
  • Adnan Ahmed,
  • Maqbool Ahmad,
  • Jin-Cherng Lien,
  • Ting-Wei Zhang,
  • Ume Aiman,
  • Mumtaz Hussain

摘要

This study explores the synthesis of difluorobenzyl compounds (BBFB, FBBP, and FBN) using a one-pot Pd-catalyzed Suzuki–Miyaura coupling reaction, highlighting their potential applications in electronics and nonlinear optics. Structural characterization was performed through 1H-NMR, 13C-NMR, FTIR, and UV–Vis spectroscopy. To further investigate the properties of these compounds, we conducted Density Functional Theory and Time-Dependent DFT calculations using the B3LYP/6–311 + G(2d,p) basis set. This analysis explored natural bond orbitals, frontier molecular orbitals, global reactivity parameters, nonlinear optical characteristics, and vibrational frequencies. Our results indicate that BBFB has the highest energy gap (ΔELUMO-HOMO) of 5.71 eV, compared to FBN (4.68 eV) and FBBP (5.13 eV), suggesting that BBFB is more stable and less reactive. Additionally, FBBP exhibited the highest hyperpolarizability (βtot) value of 518.91 a.u., indicating moderate potential for nonlinear optics. All three compounds (BBFB, FBBP, and FBN) show promising potential in photoelectric technology due to their nonlinear optical properties.

Graphical Abstract