Quantum Chemical Insights into Molecular Interactions and Thermodynamics of Deep Eutectic Solvents: Structure, Charge Transfer, and Properties

https://doi.org/10.24036/sainstek/vol3-iss01/34

Penulis

  • Imtiaz Ali Laghari Department of Electrical Engineering, Quaid-e-Awam University of Engineering, Science and Technology, Campus Larkana, Sindh 67480, PAKISTAN
  • Nikmatusyadiah Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang

Kata Kunci:

Deep Eutectic Solvents, Molecular Interactions, Charge Transfe, Thermodynamic, Vibrational Spectroscopy

Abstrak

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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Diterbitkan

2024-06-30

Cara Mengutip

Laghari, I. A. ., & Nikmatusyadiah. (2024). Quantum Chemical Insights into Molecular Interactions and Thermodynamics of Deep Eutectic Solvents: Structure, Charge Transfer, and Properties. SAINSTEK International Journal on Applied Science, Advanced Technology and Informatics, 3(01), 12–24. https://doi.org/10.24036/sainstek/vol3-iss01/34