Aromatic-aromatic interactions and hydrogen bonding in amino acid based ionic liquids

Area of Science:

• Computational chemistry
• Materials science
• Physical chemistry

Background:

• Ionic liquids (ILs) are tunable solvents with diverse applications.
• Amino-acid-based ILs offer unique properties for specific chemical processes.
• Understanding IL structure-property relationships is crucial for their development.

Purpose of the Study:

• To computationally investigate the interactions within six amino-acid-based imidazolium ionic liquids.
• To elucidate the spatial configuration and driving forces behind the structural stability of these ILs.
• To explore the potential of these ILs as chiral solvents and reagents for biomolecules.

Main Methods:

• Ab initio molecular dynamics simulations were employed.
• Radial pair and combined distribution functions were used for characterization.
• Analysis focused on cation-anion, cation-cation, and anion-anion interactions.

Main Results:

• Distinct interactions were observed between ionic liquid components.
• Cation-anion pairs primarily interact via π-π interactions.
• Dominant hydrogen bonding occurs between the anion's carboxylic acid group and the cation's ring hydrogens.

Conclusions:

• The identified interactions dictate the structural stability of these amino-acid-based ILs.
• These ILs exhibit potential as chiral solvents for dissolving and stabilizing biomolecules.
• Computational insights guide the design of novel ionic liquids for advanced applications.