Density Functional Theory Investigation of Intermolecular Interactions for Hydrogen-Bonded Deep Eutectic Solvents
Myrzakhmetov B. Karibayev M. Wang Y. Mentbayeva A.
20 April 2024Institute of Combustion Problems, al-Farabi Kazakh State National University
Eurasian Chemico-Technological Journal
2024#26Issue 129 - 36 pp.
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.
Choline Chloride , Deep Eutectic Solvents , Density Functional Theory , Ethylene Glycol , Intermolecular Interactions
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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
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
Department of Chemical and Materials Engineering
Laboratory of Energy Storage Systems
Laboratory of Computational Materials Science for Energy Applications
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