Computational Investigation of Triphenylmethane Acidic Dye for Textile Applications Using DFT and TDDFT Methods
DOI:
https://doi.org/10.71005/292yr652Keywords:
Density Functional Theory (DFT), Acidic dye, Solvent effects, Electronic properties, UV-Vis spectroscopy, Textile applicationsAbstract
A comprehensive computational investigation of a triphenylmethane-acidic dye using Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) at the B3LYP/6-31G(d) level was conducted. The basic goal was to interpret the properties, i.e., structural, electronic, and spectroscopic properties in several media (gaseous, aqueous, and acetic acid) and to evaluate the suitability for textile applications. The geometric optimization of the acidic dye under observation undergoes solvent induced changes, with the contraction of bond length (e.g., C1–C2 shortened from 1.4039 Å in gas to 1.3872 Å in water) and the angular variation of bonds (e.g., C2–C1–C6 decreased from 120.67° to 120.59° in ethanol), depicting the high conformational stability in polar solvents. The TD-DFT simulations showed a bathochromic shift and a high molar absorptivity (λmax ~245 nm, absorbance ~3200), indicating UV absorption in aqueous environments. The oscillator strength of strong π→π* electronic transitions in the 240–250 nm range further confirms the conjugated system's ability to interact effectively with light, an essential characteristic for dye brilliance and intensity on textile substrates. HOMO–LUMO analysis showed a solvent-dependent narrowing of the energy gap (ΔE), from 3.82 eV in the gas phase to slightly reduced values in ethanol and water, facilitating intramolecular charge transfer and favorable dye–fiber interactions. Mulliken population analysis and molecular electrostatic potential (MEP) mapping highlighted nucleophilic and electrophilic regions, consistent with expected binding behavior to textile fibers in solvents. IR vibrational analysis confirmed structural consistency across 700–3500 cm⁻¹ in interaction with solvents. These findings show that solvent polarity significantly affects the dye's electronic structure and spectroscopic response, providing critical insights for its application in water-based or ethanol-assisted textile processing. The study affirms the value of DFT/TDDFT modeling for pre-screening dye candidates, enabling more efficient, cost-effective, and targeted dye design for optimal textile performance.
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