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<p>Currently, thiophene-based compounds (<b>APT1</b>-<b>APT6</b>) with push-pull architecture (donor-<i>π</i>-acceptor) were designed through molecular engineering with azocyclic donors for NLO materials. The effect of azocyclic donors on electronic and NLO properties was investigated through quantum chemical investigations. The DFT/TD-DFT calculations were performed at M06/6-311G (d, p) functional to study the optical characteristics of <b>APT1</b>-<b>APT6</b>. Structural modifications by incorporating various donor groups effectively reduced the energy gap (3.565 to 2.948 <i>eV</i>) and exhibited the absorption within the range of 399.176 to 496.592 <i>nm</i> in studied compounds. An efficient charge is transferred from donor moieties towards terminal acceptors as illustrated by frontier molecular orbitals (FMOs), transition density matrix (TDM) and density of state analyses. A comparative study with literature showed that currently studied compounds exhibited good NLO properties. Among the examined compounds, <b>APT6</b> emerged as the most promising candidate for optical applications owing to its unique properties, lower energy gap (2.948 <i>eV</i>) with highest longest maximum wavelength (<i>λ</i><sub>max</sub> = 463.856 <i>nm</i> in solvent) which enable it to exhibit good NLO responses. It also demonstrated highest <i>µ</i><sub>total</sub> = 7.92 <i>D</i>, 〈<i>α</i>〉 = 11.5 × 10<sup>–23</sup> <i>esu</i> and <i>β</i><sub>total</sub> = 2.32 × 10<sup>–28</sup> <i>esu</i>. These findings highlight the potential of <b>APT6</b> as a high-performance NLO material, offering significant advantages for optoelectronic applications.</p>

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Quantum chemical insights into the role of azocyclic donors on second and third-order NLO responses of organic frameworks

  • 期刊论文

  • 发表日期：

    2025年10月27日

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  • Muhammad Khalid,
  • Iqra Shafiq,
  • Khansa Gull,
  • Maria Zafar,
  • Muhammad Imran,
  • Nadeem Raza

摘要

Currently, thiophene-based compounds (APT1-APT6) with push-pull architecture (donor-π-acceptor) were designed through molecular engineering with azocyclic donors for NLO materials. The effect of azocyclic donors on electronic and NLO properties was investigated through quantum chemical investigations. The DFT/TD-DFT calculations were performed at M06/6-311G (d, p) functional to study the optical characteristics of APT1-APT6. Structural modifications by incorporating various donor groups effectively reduced the energy gap (3.565 to 2.948 eV) and exhibited the absorption within the range of 399.176 to 496.592 nm in studied compounds. An efficient charge is transferred from donor moieties towards terminal acceptors as illustrated by frontier molecular orbitals (FMOs), transition density matrix (TDM) and density of state analyses. A comparative study with literature showed that currently studied compounds exhibited good NLO properties. Among the examined compounds, APT6 emerged as the most promising candidate for optical applications owing to its unique properties, lower energy gap (2.948 eV) with highest longest maximum wavelength (λmax = 463.856 nm in solvent) which enable it to exhibit good NLO responses. It also demonstrated highest µtotal = 7.92 D, 〈α〉 = 11.5 × 10–23 esu and βtotal = 2.32 × 10–28 esu. These findings highlight the potential of APT6 as a high-performance NLO material, offering significant advantages for optoelectronic applications.