Influence of various anions on physicochemical properties ionic liquids based on 1-benzy bis (l-2,3,4,6,7,8,9,10-octa hydropyrimido [1,2-a] azepinium) dication: characterization and DFT calculations

One of the most attractive characters of DBU-based ionic liquids is that their properties can change with the combination of different anions and various substituents (aromatic or aliphatic alkyl chains groups) which can be linked to DBU rings of their cation, which provides the chances for designing and developing DBU-based ionic liquids with excellent properties In this work, a series of Bn-DBU-based dicationic ionic liquids (DILs) with different anions were investigated by density functional theory (DFT) at M06–2X/6-311++G(d,p) level of theory. The interaction energies, structural parameters and charge transfer (CT) values of [X] [Y1-7]2, ([X]2+ = [Bn(DBU)2]+2, and Y1-7 = CH3CO2−, PhSO2−, HCO3−, HSO4−, CF3CO2−, BF4− and SCN) ILs based were explored.