An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures
Chemical Physics, ISSN: 0301-0104, Vol: 550, Page: 111295
2021
- 25Citations
- 36Captures
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Article Description
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-CH 3. 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.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0301010421002068; http://dx.doi.org/10.1016/j.chemphys.2021.111295; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85109652705&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0301010421002068; https://dx.doi.org/10.1016/j.chemphys.2021.111295
Elsevier BV
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