Abstract
In this study, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, HOMO–LUMO energy gap, chemical potential (µ), electronegativity (χ), electrophilicity index (ω), global hardness (η), and global softness (s) of dyes; acid blue 80 (AB80), acid red 1 (AR1) and deep eutectic solvents: tetrabutylammonium bromide with glycerol {[TBAB][Gly]}, tetrabutylammonium bromide with decanoic acid {[TBAB][DA]} and tetrabutylammonium bromide with oleic acid {[TBAB][OA]} were predicted and calculated using quantum chemical calculation. The polarity of all the studied molecules also predicted in terms of screening charge density and plotted sigma profile and sigma potential. Further, the extraction experiment was conducted for the extraction of acid blue 80 (AB80) and acid red 1 (AR1) using tetrabutylammonium bromide with decanoic acid {[TBAB][DA]} and tetrabutylammonium bromide with oleic acid {[TBAB][OA]} as the potential solvent. The process was characterized by means of distribution coefficient and efficiency. Finally, the extraction process feasibility was studied and discussed in terms of and
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