SELECTION OF COMPONENTS FOR THE SYNTHESIS OF NEW LOW-TEMPERATURE EUTECTIC SOLVENTS BASED ON QUANTUM-CHEMICAL SIMULATION

Abstract

The paper presents a study of the selection process of components for the synthesis of new low-temperature eutectic solvents based on quantum chemical modeling. Emphasis is placed on the use of semi-empirical methods and density functional theory to assess reactivity and predict intermolecular interaction of potential components. The key quantumchemical parameters, such as the energies of HOMO and LUMO, electronegativity, hardness and softness of molecules of a number of organic acids, have been determined, which allows to optimize the process of selecting components for the synthesis of the latest solvents. Among the studied organic acids, maleic acid shows the highest reactivity due to the low energy gap (-10.3230 eV), high electronegativity (5.8732 eV) and softness (0.1937 eV) of the molecule. This makes it an effective candidate for use in reactions where high electrophilicity is required. Ascorbic acid has the greatest tendency to redox reactions due to the lowest ionization potential. Tartaric and malic acids, on the contrary, show higher stability and lower reactivity due to high values of hardness and electronegativity. HER-1 (Choline Chloride-Levulinic acid) has the lowest chemical softness (0.1865 eV) and relatively high electrophilicity (1.4024), which indicates that high reactivity between compounds can be expected during the formation of HER. All HERs have moderate values of electrophilicity (about 1.4), which is favorable for maintaining their stability. The lowest values of chemical softness have HER-4 (0.1764 eV) and HER-5 (0.1774 eV), which indicates their high stability. The results of the research may be useful for the development of new, more effective solvents for the chemical industry, in particular, technologies for obtaining biopolymer materials for various purposes.