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<p>A comparative analysis of the photophysical and electronic properties of Donor–Acceptor (D-A) and Donor-π-Acceptor (D-π-A) compounds based on triphenylamine and triphenylphosphine was performed using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). Structural properties were optimized at the M06/6-31G(d) level of theory, with a focus on a comparative analysis of the geometric configuration of the donor moiety (triphenylamine vs. triphenylphosphine) and the dihedral angles defined by the donor, π-bridge, and acceptor units. Through the analysis of Frontier Molecular Orbitals (HOMO/LUMO) and energy gaps (Egap), the suitability of these compounds for the operating mechanisms of Dye-Sensitized Solar Cells (DSSCs) or Organic Light-Emitting Diodes (OLEDs) was assessed. Absorption and emission spectra, along with electronic transitions, were evaluated using the M06-2X, M11, and CAM-B3LYP functionals with the 6-31G(d) basis set to validate the computational methodology. Furthermore, CIE coordinates were calculated to predict theoretical emission colors. The assessment of chemical reactivity parameters, specifically chemical hardness (η), electrophilicity index (ω), electroaccepting power (ω<sup>+</sup>), and electrodonating power (ω<sup>−</sup>), enabled the determination of the stability and specific applicability of these molecules for high-performance OLED or DSSC devices.</p>

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Triphenylamine vs Triphenylphosphine Donors in D-A and D-π-A Frameworks: A DFT/TD-DFT Roadmap for DSSCs and OLEDs

  • 期刊论文

  • 发表日期：

    2026年3月9日

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  • Carlos A. Peñuelas-Gámez,
  • Manuel Luque-Román,
  • Alberto Báez-Castro,
  • Tomás Delgado-Montiel,
  • Samuel Soto-Acosta,
  • Rody Soto-Rojo,
  • Laura Ceballos-Mendivil,
  • Daniel Glossman-Mitnik,
  • Jesús Baldenebro-López

摘要

A comparative analysis of the photophysical and electronic properties of Donor–Acceptor (D-A) and Donor-π-Acceptor (D-π-A) compounds based on triphenylamine and triphenylphosphine was performed using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). Structural properties were optimized at the M06/6-31G(d) level of theory, with a focus on a comparative analysis of the geometric configuration of the donor moiety (triphenylamine vs. triphenylphosphine) and the dihedral angles defined by the donor, π-bridge, and acceptor units. Through the analysis of Frontier Molecular Orbitals (HOMO/LUMO) and energy gaps (Egap), the suitability of these compounds for the operating mechanisms of Dye-Sensitized Solar Cells (DSSCs) or Organic Light-Emitting Diodes (OLEDs) was assessed. Absorption and emission spectra, along with electronic transitions, were evaluated using the M06-2X, M11, and CAM-B3LYP functionals with the 6-31G(d) basis set to validate the computational methodology. Furthermore, CIE coordinates were calculated to predict theoretical emission colors. The assessment of chemical reactivity parameters, specifically chemical hardness (η), electrophilicity index (ω), electroaccepting power (ω+), and electrodonating power (ω−), enabled the determination of the stability and specific applicability of these molecules for high-performance OLED or DSSC devices.