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

Article


Zeinalipour-Yazdi, C. and Loizidou, E. Z. 2021. An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures. Chemical Physics. 550 (Art. 111295). https://doi.org/10.1016/j.chemphys.2021.111295
AuthorsZeinalipour-Yazdi, C. and Loizidou, E. Z.
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.

JournalChemical Physics
Journal citation550 (Art. 111295)
ISSN0301-0104
Year2021
PublisherElsevier
Accepted author manuscript
License
File Access Level
Anyone
Digital Object Identifier (DOI)https://doi.org/10.1016/j.chemphys.2021.111295
Publication dates
Online07 Jul 2021
Print01 Oct 2021
Publication process dates
Accepted04 Jul 2021
Deposited13 Jul 2021
Copyright holder© 2021 Elsevier
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