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<p>In this study, eight organic compounds (TPID1–TPID8), were designed through structural tailoring with benzothiophene (BT) based acceptors and their nonlinear optical properties were investigated. The aim of this research was to examine the effect of BT based acceptors on nonlinear optical potential of newly designed D–<i>π</i>–A type organic compounds. Using a quantum chemical approach with the M06 functional combined with 6-311G(d,p) basis set in a chloroform solvent, the absorption spectra, natural bonding orbitals and global reactivity descriptors were evaluated. Additionally, frontier molecular orbitals, transition density matrices and nonlinear optical properties were also computationally assessed. The HOMO–LUMO energy gap was notably reduced in all the designed compounds compared to the reference molecule following a decreasing trend as: TPIDR &gt; TPID2 &gt; TPID3 &gt; TPID1 &gt; TPID7 &gt; TPID5 &gt; TPID6 &gt; TPID8 &gt; TPID4. The global reactivity descriptors showed a strong correlation with the energy gap between the HOMO and LUMO molecular orbitals. Among the derivatives, TPID4 demonstrated the smallest HOMO–LUMO energy gap (2.11<i>eV</i>), highest softness (0.473 <i>eV</i>⁻<sup>1</sup>) and lowest hardness (1.055 <i>eV</i>). For all the compounds, parameters such as dipole moment (<i>μ</i><sub>total</sub>), average polarizability (&lt; <i>α</i> &gt;), first hyperpolarizability (<i>β</i><sub>total</sub>) and second hyperpolarizability (<i>γ</i><sub>total</sub>) were computed. The results indicates that TPID8 exhibits exceptional resonant nonlinear optical response with the highest <i>β</i><sub>total</sub> (1.65 × 10⁻<sup>2</sup>⁷ <i>esu</i>) and frequency-dependent hyperpolarizability (2.25 × 10⁻<sup>23</sup> <i>esu</i> at 1064 <i>nm</i>), while TPID4 shows the largest <i>γ</i><sub>total</sub> (2.41 × 10⁻<sup>32</sup> <i>esu</i>) and TPID6 demonstrates balanced performance with the highest dipole moment (15.35 <i>D</i>) The enhanced NLO response highlights the potential of phenanthroimidazole-based derivatives to drive significant progress in nonlinear optical applications for optoelectronic devices.</p>

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Exploration of NLO potential in phenanthroimidazole-based non-fullerene chromophores: a frequency-dependent modulation of D–π–A architecture via DFT/TDDFT studies

  • 期刊论文

  • 发表日期：

    2026年2月24日

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  • Iqra Shafiq,
  • Iqra Yasmeen,
  • Rabia Baby,
  • Farzana Shaheen,
  • Rifat Jawaria,
  • Muhammad Nadeem Arshad,
  • Muhammad Imran

摘要

In this study, eight organic compounds (TPID1–TPID8), were designed through structural tailoring with benzothiophene (BT) based acceptors and their nonlinear optical properties were investigated. The aim of this research was to examine the effect of BT based acceptors on nonlinear optical potential of newly designed D–π–A type organic compounds. Using a quantum chemical approach with the M06 functional combined with 6-311G(d,p) basis set in a chloroform solvent, the absorption spectra, natural bonding orbitals and global reactivity descriptors were evaluated. Additionally, frontier molecular orbitals, transition density matrices and nonlinear optical properties were also computationally assessed. The HOMO–LUMO energy gap was notably reduced in all the designed compounds compared to the reference molecule following a decreasing trend as: TPIDR > TPID2 > TPID3 > TPID1 > TPID7 > TPID5 > TPID6 > TPID8 > TPID4. The global reactivity descriptors showed a strong correlation with the energy gap between the HOMO and LUMO molecular orbitals. Among the derivatives, TPID4 demonstrated the smallest HOMO–LUMO energy gap (2.11eV), highest softness (0.473 eV⁻1) and lowest hardness (1.055 eV). For all the compounds, parameters such as dipole moment (μtotal), average polarizability (< α >), first hyperpolarizability (βtotal) and second hyperpolarizability (γtotal) were computed. The results indicates that TPID8 exhibits exceptional resonant nonlinear optical response with the highest βtotal (1.65 × 10⁻2⁷ esu) and frequency-dependent hyperpolarizability (2.25 × 10⁻23 esu at 1064 nm), while TPID4 shows the largest γtotal (2.41 × 10⁻32 esu) and TPID6 demonstrates balanced performance with the highest dipole moment (15.35 D) The enhanced NLO response highlights the potential of phenanthroimidazole-based derivatives to drive significant progress in nonlinear optical applications for optoelectronic devices.