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• W4385605963 endingPage "122761" @default.
• W4385605963 startingPage "122761" @default.
• W4385605963 abstract "A thorough understanding of the structure and dynamics of deep eutectic solvents (DESs) is necessary to optimize the uses of this new class of solvents for many potential applications. Herein, we have studied ion clustering, aggregation and diffusion mechanism in DESs composed of acetamide and sodium/potassium thiocyanate using 1 D NMR, pulsed field gradient stimulated echo (PFGSE) NMR and 2D nuclear Overhauser effect spectroscopy (2D NOESY) techniques, and molecular dynamics simulation. We have varied the fraction of salts to investigate the composition dependent microscopic structural insight. A great enhancement in diffusion coefficient (D) of acetamide with increasing the fraction of KSCN (fKSCN) has been observed in PFGSE measurements. The experimental diffusion activation energy (Ea) decreases significantly with increasing fKSCN, which is in excellent agreement with the Ea values obtained from simulated mean squared displacements (MSD). The calculated radial distribution functions (RDF) indicate that the Na+ ions strongly coordinate with acetamide molecules and form ion-clusters and aggregated structures in the medium. However, as Na+ ions are gradually replaced by K+ ions, ion-clustering and aggregation decrease due to relatively weak coordination ability of larger cation, which supports the enhancement of experimental D with increasing fKSCN. In the 2D NOESY study, the intensity of the cross peaks between methyl and amide protons of acetamide decreases relative to the diagonal peak intensity as the fKSCN increases in the medium. This study indicates that the extent of intermolecular NOE reduces as the structural flexibility increases due to less efficient ion-clustering with increasing K+ ion concentration, thus strongly corroborates the results from PFGSE experiment and simulation. Furthermore, 1D and 2D NMR data exhibit an intramolecular chemical exchange between two amide protons in acetamide, the extent of which increases with increasing temperature as well as fKSCN in the DES system. The present study provides a multifaceted picture of composition-dependent distinct microstructures in DES." @default.
• W4385605963 created "2023-08-06" @default.
• W4385605963 creator A5035815922 @default.
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• W4385605963 creator A5073432698 @default.
• W4385605963 creator A5075092432 @default.
• W4385605963 creator A5092787901 @default.
• W4385605963 date "2023-10-01" @default.
• W4385605963 modified "2023-09-26" @default.
• W4385605963 title "Ion clustering, aggregation and diffusion in amide based deep eutectic solvents: A microstructural investigation using various NMR spectroscopic techniques and molecular dynamics simulation" @default.
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• W4385605963 doi "https://doi.org/10.1016/j.molliq.2023.122761" @default.
• W4385605963 hasPublicationYear "2023" @default.

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