Mixtures of Diethyl Sulfoxide and Methanol: Structure and Thermodynamics

Mixtures of sulfoxides with molecular solvents possess interesting physicochemical properties and may have applications in chemical synthesis. Hereby we confirm rationalize the previously reported excellent miscibility diethyl sulfoxide (DESO) methanol (MeOH). By performing a comprehensive potential energy surface investigation identified global minimum for each system significant number local minima described at hybrid density functional level theory. A strong 0.18 nm long hydrogen bond forming between oxygen atom DESO polarized MeOH was evidenced both via structural spectral analyses. Our results robustly explain negative deviations DESO–MeOH mixtures from ideal behavior interpret experimental observations microscopic precision.Graphical Abstract