An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures

Zeinalipour-Yazdi, Constantinos D. and Loizidou, Erika ORCID: https://orcid.org/0000-0002-4834-6639 (2021) An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures. Chemical Physics, 550 (1) , 111295. pp. 1-7. ISSN 0301-0104 [Article] (doi:10.1016/j.chemphys.2021.111295)

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Abstract

Ethanol/water mixtures have served as a model to study the hydrophobic effect and the formation of clathrate and other cage like water formations around the hydrophobic end of ethanol. We have studied the evolution of FTIR-ATR spectra of ethanol/water mixtures as a function of the content of water in the mixture. The experimental spectra show redshift of primarily the H-O-H bending vibration, which is 18.9 cm−1 in total width. It also shows a blueshift of 9.0 cm−1 of the asymmetric stretching vibration of C-H groups of β-CH3. These infrared spectral shifts are consistent with the formation of a cyclic H-bonded network between ethanol and H-bonded water molecules. This hypothesis has been supported by full optimizations of high-level B3LYP/aug-cc-pVQZ calculations in implicit and explicit water and ethanol solvents as well as MMFF94s simulations of ethanol in explicit water clusters with up to 30 water molecules.

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