(264e) Hydrogen Bond Patterns of Deep Eutectic Solvents and Non-Deep Eutectic Solvents

Deep eutectic solvents (DESs) have shown promise as sustainable solvents to extract substrates from aqueous solutions as they are composed of natural compounds. Currently, a trial-and-error method is used to find new DESs experimentally. This process is inefficient and time consuming as all permutations of binary systems must be tested and then ruled out if no DES is formed. Hydrogen bond interactions between the binary compounds are considered the prevailing reason for the eutectic point. We investigated the relationship between hydrogen bond features and the potential of forming DESs for a binary system using a computational approach. We conducted molecular dynamics simulations to analyze the structural and dynamic properties of hydrogen bonds in 50 DESs and 100 non-DES systems and investigated their pattern using a statistical approach. Our results could be used to develop molecular principles for designing new DES based on natural hydrogen bond donors and acceptors.