Dimethyl sulfoxide–monoethanolamine clusters: prevailing coordination motifs

Abstract

Nonempirical simulations at the MP2/6-31++G(d,p) level revealed favorable building blocks in the dimethyl sulfoxide (DMSO)–monoethanolamine (MEA) binary system. The analysis of diverse coordination motifs of MEA and DMSO molecules showed that energetically preferable configurations are those composed of equal numbers of DMSO and gauche MEA molecules, where OH, NH2, and SO groups of all molecules are conglomerated in a hydrophilic core surrounded with a hydrophobic methyl–methylene shell, and amino groups act as bridges between the two parts.