Extraction of selective dyes from aquatic environments using deep eutectic solvents quantum chemical calculation and experiment

Abstract

The dye effluent from the industries is inevitable in this scenario. newlineBut the effluent must be treated before being directed towards the water newlineresource to avoid pollution becoming mandatory. Liquid-liquid extraction of newlinedye from synthetic dye wastewater using deep eutectic solvent is carried out newlinedue to the interaction of molecules between dye, water and deep eutectic newlinesolvents (DESs) were predicted. The geometry optimization of water, dyes: newlineacid blue 80 (AB80), acid red 1 (AR1), Malachite Green (MG), HBA: newlinetetrabutylammonium bromide (TBAB), HBD: glycerol (Gly), decanoic acid newline(DA), oleic acid (OA), and their combinations (DESs): tetrabutylammonium newlinebromide glycerol {[TBAB][Gly]}, tetrabutylammonium bromide decanoic newlineacid newline{[TBAB][DA]}, and tetrabutylammonium bromide oleic acid newline{[TBAB][OA]} was done by employing Gaussian 03 package at Hatree-Fock newlinelevel of theory using the basis set 6-31 G* to obtain the .out file. The global newlinescalar properties like highest occupied molecular orbital (HOMO) energy newline(and#119864;and#119867;and#119874;and#119872;and#119874;), the Lowest Unoccupied Molecular Orbital (LUMO) energy newline(and#119864;and#119871;and#119880;and#119872;and#119874;), HOMO LUMO energy gap (2and#951;), chemical potential (µ), newlineelectronegativity (and#967;), electrophilicity index (and#969;), global hardness (and#951;), and newlineglobal softness (S) of dyes: acid blue 80 (AB80), acid red 1 (AR1), malachite newlinegreen (MG), and deep eutectic solvents: tetrabutylammonium bromide with newlineglycerol {[TBAB][Gly]}, tetrabutylammonium bromide with decanoic acid newline{[TBAB][DA]} and tetrabutylammonium bromide with oleic acid newline{[TBAB][OA]} were predicted and calculated using quantum chemical newlinecalculation. newline