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<p>The development of efficient nonlinear optical (NLO) chromophores is driven by the increasing demand of organic materials in photonics and telecommunications. Herein, novel triphenylamin-based D–<i>π</i>–A chromophores (<b>BPLD1–BPLD6</b>) were designed by the terminal acceptor modifications in reference compound (<b>BPLR</b>). The density functional theory (DFT) and time dependent density functional theory (TD-DFT) approaches were use at M06/6-311G(d, p) level to investigate the optoelectronic and NLO properties of entitled chromophores. Various analyses i.e., frontier molecular orbitals (FMOs), natural bonding orbitals (NBOs), transition density matrix (TDM), density of states (DOS), UV-Visible spectra and NLO properties were performed. Among all the derivatives, <b>BPLD4</b> shows the smallest energy gap (1.944 <i>eV</i>), attributed to the presence of a strongly electron-withdrawing sulfonic acid group. The reduction in energy gaps enhanced the intramolecular charge transfer (ICT). Similarly, the absorption spectra of <b>BPLD4</b> demonstrated a pronounced red-shifted and intense absorption. UV-Visible analysis reveals maximum absorption for <b>BPLD4</b> in both solvent and gas phases i.e.,<i> λ</i><sub>max</sub> = 502.143 and 488.531 <i>nm</i>, respectively. Additionally, the TDM and lower exciton binding energy calculations demonstrated high charge mobility in these derivatives. Among all the designed compounds <b>BPLD4</b> shows elevated NLO properties, the highest linear polarizability (⟨<i>α</i>⟩ = 1.63 × 10<sup>− 22</sup> <i>esu</i>), first hyperpolarizability (<i>β</i><sub>tot</sub> = 2.11 × 10⁻²⁸ <i>esu</i>), while <b>BPLD3</b> exhibits the highest second hyperpolarizability (<i>γ</i><sub>tot</sub> = 11.8 × 10⁻<sup>34</sup> <i>esu</i>). The highest value of frequency-dependent <i>β</i> (−<i>ω;ω</i>,0,) = 16.0 × 10<sup>− 27</sup> <i>esu</i> and <i>γ</i>(−<i>ω</i><i>ω</i>,0,0) = 19.6 × 10<sup>− 31</sup> <i>esu</i> assigned to <b>BPLD4</b> and <b>BPLD3</b>, respectively. These results demonstrate that end-capped acceptor modification and π-conjugation extension effectively enhance NLO response, highlighting acceptor engineering as a promising strategy for designing high-performance organic NLO materials.</p>

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Exploration of impact of acceptor moieties on nonlinear optical characteristics into triphenylamine based organic materials: DFT study

  • 期刊论文

  • 发表日期：

    2026年2月9日

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  • Muhammad Khalid,
  • Zobia Anjum,
  • Memoona Arshad,
  • Muqadas Javed,
  • Muhammad Imran

摘要

The development of efficient nonlinear optical (NLO) chromophores is driven by the increasing demand of organic materials in photonics and telecommunications. Herein, novel triphenylamin-based D–π–A chromophores (BPLD1–BPLD6) were designed by the terminal acceptor modifications in reference compound (BPLR). The density functional theory (DFT) and time dependent density functional theory (TD-DFT) approaches were use at M06/6-311G(d, p) level to investigate the optoelectronic and NLO properties of entitled chromophores. Various analyses i.e., frontier molecular orbitals (FMOs), natural bonding orbitals (NBOs), transition density matrix (TDM), density of states (DOS), UV-Visible spectra and NLO properties were performed. Among all the derivatives, BPLD4 shows the smallest energy gap (1.944 eV), attributed to the presence of a strongly electron-withdrawing sulfonic acid group. The reduction in energy gaps enhanced the intramolecular charge transfer (ICT). Similarly, the absorption spectra of BPLD4 demonstrated a pronounced red-shifted and intense absorption. UV-Visible analysis reveals maximum absorption for BPLD4 in both solvent and gas phases i.e., λmax = 502.143 and 488.531 nm, respectively. Additionally, the TDM and lower exciton binding energy calculations demonstrated high charge mobility in these derivatives. Among all the designed compounds BPLD4 shows elevated NLO properties, the highest linear polarizability (⟨α⟩ = 1.63 × 10− 22 esu), first hyperpolarizability (βtot = 2.11 × 10⁻²⁸ esu), while BPLD3 exhibits the highest second hyperpolarizability (γtot = 11.8 × 10⁻34 esu). The highest value of frequency-dependent β (−ω;ω,0,) = 16.0 × 10− 27 esu and γ(−ωω,0,0) = 19.6 × 10− 31 esu assigned to BPLD4 and BPLD3, respectively. These results demonstrate that end-capped acceptor modification and π-conjugation extension effectively enhance NLO response, highlighting acceptor engineering as a promising strategy for designing high-performance organic NLO materials.