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)

PDF - Final accepted version (with author's formatting) Restricted to Repository staff and depositor only until 7 July 2022. Available under License Creative Commons Attribution-NonCommercial-NoDerivatives 4.0. Download (2MB) | Request a copy

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.

Actions (login required)

View Item

Statistics

Downloads

Export as CSVXMLJSON

Activity Overview

1Download

33Hits

Additional statistics are available via IRStats2.