The objective of this study was to capture toxic gases like CO2 and SO2 using imidazolium-based ionic liquids, 1-butyl 3-methyl-imidazoliumbis(trifluoromethylsulfonyl) imide and 1-ethyl 3-methyl-imidazolium acetate. In this work, DFT method of hybrid correlation functional with B3LYP/6-31++G (d, p) basis set was used to analyze the mechanism of interaction between toxic gases and ionic liquids bas...