Evidence for hydrogen bond-like C–H–O interactions in aqueous 1,4-dioxane probed by high pressure

We have investigated the effect of pressure versus C–H–O interactions in 1,4-dioxane/D2O mixtures. Hydrogen bond-like C–H–O interaction may be a distinct possibility to understand the origin of the spectral features observed under high pressure. Based on the results of density functional theory calculations, the structural identification of the pressure-induced hydrophobic isomers is complicated by the presence of more than one stable isomeric form. This study demonstrates that high pressure can be used as a valuable means of triggering hydrogen bond-like C–H–O interactions. [Copyright &y& Elsevier]