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

Article

Zeinalipour-Yazdi, C. and Loizidou, E. 2021. An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures. Chemical Physics. 550 (1), pp. 1-7. https://doi.org/10.1016/j.chemphys.2021.111295
TypeArticle
TitleAn experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures
AuthorsZeinalipour-Yazdi, C. and Loizidou, E.
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.

PublisherElsevier
JournalChemical Physics
ISSN0301-0104
Publication dates
Online07 Jul 2021
Print01 Oct 2021
Publication process dates
Deposited15 Jul 2021
Accepted04 Jul 2021
Output statusPublished
Accepted author manuscript
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Copyright Statement

© 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/

Digital Object Identifier (DOI)https://doi.org/10.1016/j.chemphys.2021.111295
LanguageEnglish
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