Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 109, Issue 2, Pages 811-818Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp046715w
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The combination of Monte Carlo, ab initio. and DFT computational studies of ethylene glycol (EG) and EG-water hydrogen-bonding complexes indicate that experimental vibrational spectra of EG and EG-water solution surfaces have contributions from numerous conformations of both EG and EG-water. The computed spectra, derived from harmonic vibrational frequency calculations and a theoretical Boltzmann distribution, show similarity to the experimental surface vibrational spectra of EG taken by broad-bandwidth sum frequency generation (SFG) spectroscopy. This similarity suggests that. at the EG and aqueous EG surfaces. there are numerous coexisting conformations of stable EG and EG-water complexes. A blue shift of the CH, symmetric stretch peak in the SFG spectra was observed with an increase in the water concentration. This change indicates that EG behaves as a hydrogen-bond acceptor when solvated by additional water molecules. This also suggests that, in aqueous solutions of EG, EG-EG aggregates are unlikely to exist. The experimental blue shift is consistent with the results from the computational studies.
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