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

Using H-1 and C-13 NMR spectra, PFG NMR self-diffusion measurements, H-1 and C-13 NMR relaxations and H-1 NOESY NMR spectra, FTIR spectra and quantum-chemical DFT and MP2 calculations, the interaction of 1,2-dimethoxyethane (DME) with water (W) was re-examined. It was confirmed that, primarily, one W molecule forms two O center dot center dot center dot H hydrogen bonds with DME in tgt conformation. At medium and higher W contents, however, larger hydrates of DME are formed, predominantly with five W molecules. The compact structure of the hydrate is warranted by O center dot center dot center dot H hydrogen bonds, some of them perceptibly tighter than those in the primary hydrate, and by non-classical CH3 center dot center dot center dot O hydrogen bonds. (C) 2011 Elsevier B. V. All rights reserved.