Density Functional Theory Investigation of Intermolecular Interactions for Hydrogen-Bonded Deep Eutectic Solvents

Authors

  • B. Myrzakhmetov Department of Chemical and Materials Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Kabanbay Batyr ave. 53, Astana, Kazakhstan; Laboratory of Energy Storage Systems, Center for Energy and Advanced Materials Science, National Laboratory Astana, Nazarbayev University, Kabanbay Batyr ave. 53, Astana, Kazakhstan
  • M. Karibayev Department of Chemical and Materials Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Kabanbay Batyr ave. 53, Astana, Kazakhstan
  • Y. Wang Department of Chemical and Materials Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Kabanbay Batyr ave. 53, Astana, Kazakhstan; Laboratory of Computational Materials Science for Energy Applications, Center for Energy and Advanced Materials Science, National Laboratory Astana, Nazarbayev University, Kabanbay Batyr ave. 53, Astana, Kazakhstan
  • A. Mentbayeva Department of Chemical and Materials Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Kabanbay Batyr ave. 53, Astana, Kazakhstan; Laboratory of Energy Storage Systems, Center for Energy and Advanced Materials Science, National Laboratory Astana, Nazarbayev University, Kabanbay Batyr ave. 53, Astana, Kazakhstan

DOI:

https://doi.org/10.18321/ectj1563

Keywords:

deep eutectic solvents, choline chloride, ethylene glycol, intermolecular interactions, density functional theory

Abstract

Examining the interplay between choline chloride (ChCl) and ethylene glycol (EG) in Deep Eutectic Solvents (DES) assumes a pivotal role in designing innovative solvents. According to the literature, the comprehensive analysis of all possible types of conformers of ChCl and EG-based DES was scarce at different ratios, highlighting a gap in understanding at the atomistic level. In this study, we address this gap through a detailed Density Functional Theory calculation with dispersion correction (DFT+D3). Employing Density Functional Theory (DFT) calculations, our investigation delves into intermolecular relationships within DES, particularly focusing on ChCl and EG-based DES. DFT outcomes highlight the 1:2 ChCl to EG based DES ratio as notably more stable than alternative conformers. Key interactions within this DES conformation include: i) choline-chloride charge centers, ii) choline-EG links, and iii) EG-chloride anion associations. These findings provide valuable insights for crafting advanced solvents with tailored attributes. The intricate intermolecular interplay demonstrated here offers a versatile framework for harnessing DES potential across various domains, from chemical engineering to sustainable technologies.

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Published

20-04-2024

How to Cite

Myrzakhmetov, B., Karibayev, M., Wang, Y., & Mentbayeva, A. (2024). Density Functional Theory Investigation of Intermolecular Interactions for Hydrogen-Bonded Deep Eutectic Solvents . Eurasian Chemico-Technological Journal, 26(1), 29–36. https://doi.org/10.18321/ectj1563

Issue

Vol. 26 No. 1 (2024)

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