Synthesis, TD-DFT calculations and dyeing properties of new hybrid blend anthraquinone polymeric dye for dyeing polyester fiber

This study explores the synthesis, theoretical calculations, and dyeing properties of a novel hybrid blend anthraquinone polymeric dye designed for polyester fiber dyeing applications. An innovative blue polymeric dye (PAA+AnD)HB hybrid blend was produced by reacting anthraquinone dispersion Blue 56 dye (AnB56) with polyacrylic acid (PAA). This polymeric dye was confirmed by 1HNMR, elemental analysis, FTIR, UV visible spectrophotometry, SEM, and EDX analysis. The produced polymeric dye was used to color polyester fabric in large quantities. Using Hartree-Fock (HF) and density functional theory (DFT-B3LYP), the ideal geometries, vibrational wavenumbers, vibrational band intensities, and various atomic charges of 9VC have been examined. The new anthraquinone-based polymeric dye was synthesized through a stepwise chemical process, incorporating both anthraquinone moieties and polymeric segments to enhance the dye's stability and performance. Time-dependent density functional theory (TD-DFT) calculations were employed to investigate the electronic properties, absorption spectra, and excited-state dynamics of the synthesized dye molecules. The results revealed significant insights into the dye's photophysical behaviour, providing a deeper understanding of its light absorption and electron transfer processes. The dyeing efficiency, color fastness, and overall performance of the hybrid polymeric dye were evaluated on polyester fibers, demonstrating superior dye uptake, vibrant coloration, and excellent wash and light fastness properties. This study highlights the potential of anthraquinone-based polymeric dyes for advanced textile applications, offering an environmentally friendly and effective solution for polyester dyeing.