An approach for the rationalization of melting temperature for deep eutectic solvents from DFT

Deep eutectic solvents are a new generation of solvents formed by the combination of an ionic compound with an hydrogen bond donor, which leads to a low temperature melting mixture. This work reports a Density Functional Theory study combined with a topological analysis of the electronic density for deep eutectic solvents to rationalize melting temperature at the molecular level. The reported results show a direct relationship between the melting temperature and the hydrogen bond network features. The proposed methodology shows the feasibility of tailoring macroscopic properties of deep eutectic solvents through the molecular structure of involved compounds. (C) 2015 Elsevier B.V. All rights reserved.