Hydration modes of an amphiphilic molecule 2: NMR, FTIR and theoretical study of the interactions in the system water–1,2-dimethoxyethane

摘要: Abstract Using 1 H and 13 C NMR spectra, PFG self-diffusion measurements, relaxations NOESY FTIR spectra quantum-chemical DFT MP2 calculations, the interaction of 1,2-dimethoxyethane (DME) with water (W) was re-examined. It confirmed that, primarily, one W molecule forms two O···H hydrogen bonds DME in tgt conformation. At medium higher contents, however, larger hydrates are formed, predominantly five molecules. The compact structure hydrate is warranted by O⋯H bonds, some them perceptibly tighter than those primary hydrate, non-classical CH 3 ⋯O bonds.