Structure, Organization, and Heterogeneity of Water-Containing Deep Eutectic Solvents

Töpfer, Kai and Pasti, Andrea and Das, Anuradha and Salehi, Seyedeh Maryam and Vazquez-Salazar, Luis Itza and Rohrbach, David and Feurer, Thomas and Hamm, Peter and Meuwly, Markus. (2022) Structure, Organization, and Heterogeneity of Water-Containing Deep Eutectic Solvents. Journal of the American Chemical Society, 144 (31). pp. 14170-14180.

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The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with varying water content is investigated from 2D IR (with the C–N stretch vibration of the SCN– anions as the reporter) and THz spectroscopy. Molecular dynamics simulations correctly describe the nontrivial dependence of both spectroscopic signatures depending on water content. For the 2D IR spectra, the MD simulations relate the steep increase in the cross-relaxation rate at high water content to the parallel alignment of packed SCN– anions. Conversely, the nonlinear increase of the THz absorption with increasing water content is mainly attributed to the formation of larger water clusters. The results demonstrate that a combination of structure-sensitive spectroscopies and molecular dynamics simulations provides molecular-level insights into the emergence of heterogeneity of such mixtures by modulating their composition.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:16 Feb 2023 10:42
Deposited On:16 Feb 2023 10:42

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