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.
Item Type: | Article |
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Research Areas: | A. > School of Science and Technology > Natural Sciences |
Item ID: | 33547 |
Notes on copyright: | © 2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ |
Useful Links: | |
Depositing User: | Erika Loizidou |
Date Deposited: | 15 Jul 2021 12:13 |
Last Modified: | 29 Nov 2022 17:42 |
URI: | https://eprints.mdx.ac.uk/id/eprint/33547 |
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