On the search of green solvents for helicene solubility: a computational approach into thymol – decanoic acid Natural Deep Eutectic Solvent

Green chemistry key challenge: search for harmful organic solvents alternatives aimed at reducing the environmental impact of chemical processes. The development of alternative solvents, such as natural deep eutectic solvents (NADESs), is imperative. NADESs are liquid mixtures at room temperature formed by two natural compounds whose individual melting points are significantly higher than that of the mixture. These low-toxic and environmentally friendly solutions, primarily driven by hydrogen bonding and dispersion forces, have become a priority in green chemistry. In this study, the solubility of one of the simplest helicenes, chiral [5]helicene (5H), and the
aza-derivatives enantiomers was evaluated in both water and a thymol : dodecanoic acid NADES using computational approaches.