Quantum Chemical Insights into Molecular Interactions and Thermodynamics of Deep Eutectic Solvents: Structure, Charge Transfer, and Properties
Kata Kunci:
Deep Eutectic Solvents, Molecular Interactions, Charge Transfe, Thermodynamic, Vibrational SpectroscopyAbstrak
Three well-known deep eutectic solvents (DESs): 1:2 choline chloride/urea (reline), 1:2 choline chloride/ethylene glycol (ethaline), and 1:1 choline chloride/malonic acid (maloline) are the subjects of thorough quantum chemistry experiments in this review work. In these DES systems, the study seeks to clarify the molecular interactions, charge transfer events, and related thermodynamic features. The major interactions in these liquids are determined by combining computational calculations and experimental vibrational spectra correlation. The DESs are found to be stabilized by both conventional hydrogen bonds and C-H•••O/C-H••• interactions between components, with a distinctive hydrogen-bonding network forming in comparison to the neat hydrogen-bond donor dimer. Significant charge transfer from the choline and chloride ions to the hydrogen-bond donor is revealed by charge breakdown analysis, with the cation contributing more. It's interesting to note that there is a connection between.
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