Different cation-anion interaction mechanisms of diamino protic ionic liquids: A density functional theory study

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.

Automated summary

Two types of Diamino protic ionic liquids were studied using density functional theory to investigate their microstructure properties and interaction mechanisms with different anions. The effects of solvent molecules on the structure were also examined, revealing different interaction mechanisms and structural/charges parameters.