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<p>In this study, Density Functional Theory (DFT) was employed for the first time to predict the dyeing performance of natural protein and synthetic fibers using Acid Orange 67 dye (AO67). Dyeing experiments were conducted on wool and polyamide (PA6-6) fibers, and the dyeing performance was evaluated by measuring color strength of the dyed samples, color difference (Δ<i>E</i><sup>*</sup>), and chroma difference (Δ<i>C</i><sup>*</sup>) following washing tests. Using DFT calculations with the B3LYP/6-311G(d,p) basis set within the Gaussian 09 framework, we optimized the geometry of dye–fiber dimers and calculated relevant chemical descriptors. Dipole moment and electrophilicity index (<i>ω</i>) revealed stronger intermolecular interactions and greater electrophilicity for the AO67-PA6-6 dimer compared to AO67-CYS. Interaction energy calculations further validated the superior dyeability and color retention of polyamide over wool. Additionally, infrared (IR) spectra of the fibers were experimentally determined and compared with theoretical predictions, showing strong agreement. These findings prove the efficiency of DFT in accurately predicting the dyeability of textile fibers with acid dyes. The study provides valuable insights into the mechanisms of dye–fiber interaction, opening up new horizons in textile dyeing research and technology.</p>

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DFT Elucidation of Acid Dyeing Mechanisms in Wool and Polyamide Fibers

  • 期刊论文

  • 发表日期：

    2025年9月30日

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  • Maha Abdelileh,
  • Syrine Boussadia,
  • Marwa Souissi,
  • Hatem Dhaouadi

摘要

In this study, Density Functional Theory (DFT) was employed for the first time to predict the dyeing performance of natural protein and synthetic fibers using Acid Orange 67 dye (AO67). Dyeing experiments were conducted on wool and polyamide (PA6-6) fibers, and the dyeing performance was evaluated by measuring color strength of the dyed samples, color difference (ΔE*), and chroma difference (ΔC*) following washing tests. Using DFT calculations with the B3LYP/6-311G(d,p) basis set within the Gaussian 09 framework, we optimized the geometry of dye–fiber dimers and calculated relevant chemical descriptors. Dipole moment and electrophilicity index (ω) revealed stronger intermolecular interactions and greater electrophilicity for the AO67-PA6-6 dimer compared to AO67-CYS. Interaction energy calculations further validated the superior dyeability and color retention of polyamide over wool. Additionally, infrared (IR) spectra of the fibers were experimentally determined and compared with theoretical predictions, showing strong agreement. These findings prove the efficiency of DFT in accurately predicting the dyeability of textile fibers with acid dyes. The study provides valuable insights into the mechanisms of dye–fiber interaction, opening up new horizons in textile dyeing research and technology.