Abstract
Diethyl sulfoxide (DESO) is an environmentally friendly liquid that has prospective applications in the accomplishment of robust freezing/thawing of biological entities. DESO possesses one polar and two symmetric non-polar moieties thus exhibiting a mixed solvation behavior. Understanding the intermolecular interactions of DESO with other common liquids is a cornerstone of fostering its efficient usage. Herein, we report global- and local-minimum molecular configurations of a few DESO/acetonitrile (ACN) mixtures using a comprehensive electronic-structure modeling of the potential energy surface. We discuss energetics, distributions functions, structure descriptors, and vibrational spectra of the mixture components. The presented results provide a clear understanding of the DESO/ACN miscibility origin and unambiguously rationalize the previously reported experimental results on these liquid systems.
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