Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory.

In this work, we have theoretically studied the dicationic ionic liquids (DILs) constructed from geminal methylimidazolium dication with varying amino acid anions and spacers using density functional theory. Amino acid-based DILs form via strong C-H···O hydrogen bonds. These hydrogen bonds have a significant role in stabilizing the DILs. The higher cation-anion interaction energy in the order of covalent bond energy and liquid density of DILs imply higher thermal stability than their mono analogues. The C-H stretching frequencies are above 3100 cm-1 in all complexes and form a signature for DILs. Interestingly, aliphatic and aromatic amino acid anions show similar molecular properties. Overall, the DILs formed from amino acids exhibit high stability and large surface tension and are chemically non-toxic; hence, they can replace inorganic DILs.