Abstract
Diamino protic ionic liquids (DPILs) possess a wide application prospect in the field of gas separation and absorption. In this work, two kinds of DPILs, dimethylethylenediamine 4-fluorophenolate ([DMEDAH][4-F-PhO]) and dimethylethylenediamine acetate ([DMEDAH][OAc]) were selected to investigate the microstructure properties and interaction mechanism of [DMEDAH]+ cations with different [4-F-PhO]-/[OAc]- anions by density functional theory (DFT) method. The stable configurations were determined at B3LYP/6-311+G (d, p) level, and the effects of solvent water molecules on the structure were investigated. Based on this, the different interaction mechanisms and the structural/charges parameters were revealed.
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